diff --git a/CHANGES/v2.11.md b/CHANGES/v2.11.md index 07fa4745f1..940a253701 100644 --- a/CHANGES/v2.11.md +++ b/CHANGES/v2.11.md @@ -5,6 +5,8 @@ This page contains changes that will end up in 2.11 ### Changes relevant for users: - When using [MOLINFO](MOLINFO.md) with the `WHOLE` flag, PBCs in the following actions will be reconstructed using a minimum spanning tree based on the coordinates stored in the MOLFILE reference pdb. + - Added the possibility to use the Linked cells algorithm as explained in Allen to build a neighbour list. This can speed up some calculations, when setting up the neigbour list correctly is difficult. + - Added the possibility to use the Linked cells algorithm as explained in Allen to the CudaCoordination plugin, removing the upper ceiling on the number of atoms and increasing the performances. ### Changes relevant for developers: diff --git a/regtest/.gitignore b/regtest/.gitignore index c099f60447..d97ce44807 100644 --- a/regtest/.gitignore +++ b/regtest/.gitignore @@ -45,6 +45,7 @@ !/wham !/metatomic !/sizeshape +!/test_tools # These files we just want to ignore completely tmp diff --git a/regtest/tools/rt-Neigbourlist/Makefile b/regtest/basic/rt-nl-duplicates-requestlist/Makefile similarity index 100% rename from regtest/tools/rt-Neigbourlist/Makefile rename to regtest/basic/rt-nl-duplicates-requestlist/Makefile diff --git a/regtest/basic/rt-nl-duplicates-requestlist/config b/regtest/basic/rt-nl-duplicates-requestlist/config new file mode 100644 index 0000000000..577192b17b --- /dev/null +++ b/regtest/basic/rt-nl-duplicates-requestlist/config @@ -0,0 +1,3 @@ +type=driver +# this is to test a different name +arg="--plumed plumed.dat --ixyz trajectory.xyz --dump-forces ff --dump-forces-fmt=%10.5f --dump-full-virial" diff --git a/regtest/basic/rt-nl-duplicates-requestlist/derivA.reference b/regtest/basic/rt-nl-duplicates-requestlist/derivA.reference new file mode 100644 index 0000000000..885cdc8b32 --- /dev/null +++ b/regtest/basic/rt-nl-duplicates-requestlist/derivA.reference @@ -0,0 +1,487 @@ +#! FIELDS time parameter ca + 0.000000 0 0.322 + 0.000000 1 0.000 + 0.000000 2 0.322 + 0.000000 3 -0.645 + 0.000000 4 0.000 + 0.000000 5 -0.645 + 0.000000 6 0.322 + 0.000000 7 0.000 + 0.000000 8 0.322 + 0.000000 9 0.645 + 0.000000 10 0.000 + 0.000000 11 0.645 + 0.000000 12 0.000 + 0.000000 13 0.000 + 0.000000 14 0.000 + 0.000000 15 0.645 + 0.000000 16 0.000 + 0.000000 17 0.645 + 1.000000 0 0.322 + 1.000000 1 0.000 + 1.000000 2 0.322 + 1.000000 3 -0.645 + 1.000000 4 0.000 + 1.000000 5 -0.645 + 1.000000 6 0.322 + 1.000000 7 0.000 + 1.000000 8 0.322 + 1.000000 9 0.645 + 1.000000 10 0.000 + 1.000000 11 0.645 + 1.000000 12 0.000 + 1.000000 13 0.000 + 1.000000 14 0.000 + 1.000000 15 0.645 + 1.000000 16 0.000 + 1.000000 17 0.645 + 2.000000 0 0.322 + 2.000000 1 0.000 + 2.000000 2 0.322 + 2.000000 3 -0.645 + 2.000000 4 0.000 + 2.000000 5 -0.645 + 2.000000 6 0.322 + 2.000000 7 0.000 + 2.000000 8 0.322 + 2.000000 9 0.645 + 2.000000 10 0.000 + 2.000000 11 0.645 + 2.000000 12 0.000 + 2.000000 13 0.000 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0.000 + 24.000000 13 0.000 + 24.000000 14 0.000 + 24.000000 15 0.645 + 24.000000 16 0.000 + 24.000000 17 0.645 + 25.000000 0 0.322 + 25.000000 1 0.000 + 25.000000 2 0.322 + 25.000000 3 -0.645 + 25.000000 4 0.000 + 25.000000 5 -0.645 + 25.000000 6 0.322 + 25.000000 7 0.000 + 25.000000 8 0.322 + 25.000000 9 0.645 + 25.000000 10 0.000 + 25.000000 11 0.645 + 25.000000 12 0.000 + 25.000000 13 0.000 + 25.000000 14 0.000 + 25.000000 15 0.645 + 25.000000 16 0.000 + 25.000000 17 0.645 + 26.000000 0 0.322 + 26.000000 1 0.000 + 26.000000 2 0.322 + 26.000000 3 -0.645 + 26.000000 4 0.000 + 26.000000 5 -0.645 + 26.000000 6 0.322 + 26.000000 7 0.000 + 26.000000 8 0.322 + 26.000000 9 0.645 + 26.000000 10 0.000 + 26.000000 11 0.645 + 26.000000 12 0.000 + 26.000000 13 0.000 + 26.000000 14 0.000 + 26.000000 15 0.645 + 26.000000 16 0.000 + 26.000000 17 0.645 diff --git a/regtest/basic/rt-nl-duplicates-requestlist/derivAB.reference b/regtest/basic/rt-nl-duplicates-requestlist/derivAB.reference new file mode 100644 index 0000000000..19039396d6 --- /dev/null +++ b/regtest/basic/rt-nl-duplicates-requestlist/derivAB.reference @@ -0,0 +1,427 @@ +#! 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removed when updating the request list in the NL +#the number of the derivatives is 18 at NL steps an 15 at non NL steps +#this tests tests is needed to check that the current behaviour in updating the request list is not changed +#At time of writing this, the behaviour has slightly changed for the "self calculations" +cab: COORDINATION GROUPA=1,2 GROUPB=1 SWITCH={RATIONAL R_0=1 D_MAX=1.5} NLIST NL_STRIDE=4 NL_CUTOFF=2.0 +ca: COORDINATION GROUPA=1,2,1 SWITCH={RATIONAL R_0=1 D_MAX=1.5} NLIST NL_STRIDE=4 NL_CUTOFF=2.0 +PRINT ARG=* FILE=colvar FMT=%8.4f STRIDE=1 + +DUMPDERIVATIVES ARG=cab FILE=derivAB FMT=%6.3f +DUMPDERIVATIVES ARG=ca FILE=derivA FMT=%6.3f diff --git a/regtest/basic/rt-nl-duplicates-requestlist/trajectory.xyz b/regtest/basic/rt-nl-duplicates-requestlist/trajectory.xyz new file mode 100644 index 0000000000..3d386003be --- /dev/null +++ b/regtest/basic/rt-nl-duplicates-requestlist/trajectory.xyz @@ -0,0 +1,2970 @@ +108 +6 -6 0 0 6 -6 -6 6 6 +Ar 0 0 0 +Ar 1 0 1 +Ar 1 1 0 +Ar 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4 3 +Ar 1 5 2 +Ar 0 5 3 +Ar 0 4 4 +Ar 1 4 5 +Ar 1 5 4 +Ar 0 5 5 +Ar 2 0 0 +Ar 3 0 1 +Ar 3 1 0 +Ar 2 1 1 +Ar 2 0 2 +Ar 3 0 3 +Ar 3 1 2 +Ar 2 1 3 +Ar 2 0 4 +Ar 3 0 5 +Ar 3 1 4 +Ar 2 1 5 +Ar 2 2 0 +Ar 3 2 1 +Ar 3 3 0 +Ar 2 3 1 +Ar 2 2 2 +Ar 3 2 3 +Ar 3 3 2 +Ar 2 3 3 +Ar 2 2 4 +Ar 3 2 5 +Ar 3 3 4 +Ar 2 3 5 +Ar 2 4 0 +Ar 3 4 1 +Ar 3 5 0 +Ar 2 5 1 +Ar 2 4 2 +Ar 3 4 3 +Ar 3 5 2 +Ar 2 5 3 +Ar 2 4 4 +Ar 3 4 5 +Ar 3 5 4 +Ar 2 5 5 +Ar 4 0 0 +Ar 5 0 1 +Ar 5 1 0 +Ar 4 1 1 +Ar 4 0 2 +Ar 5 0 3 +Ar 5 1 2 +Ar 4 1 3 +Ar 4 0 4 +Ar 5 0 5 +Ar 5 1 4 +Ar 4 1 5 +Ar 4 2 0 +Ar 5 2 1 +Ar 5 3 0 +Ar 4 3 1 +Ar 4 2 2 +Ar 5 2 3 +Ar 5 3 2 +Ar 4 3 3 +Ar 4 2 4 +Ar 5 2 5 +Ar 5 3 4 +Ar 4 3 5 +Ar 4 4 0 +Ar 5 4 1 +Ar 5 5 0 +Ar 4 5 1 +Ar 4 4 2 +Ar 5 4 3 +Ar 5 5 2 +Ar 4 5 3 +Ar 4 4 4 +Ar 5 4 5 +Ar 5 5 4 +Ar 4 5 5 diff --git a/regtest/scripts/run b/regtest/scripts/run index a3d7557967..158c0636bc 100755 --- a/regtest/scripts/run +++ b/regtest/scripts/run @@ -45,9 +45,24 @@ plumed_needs= plumed_modules= plumed_language=c++ +#empty declaration to make shellcheck happy +tools= +extra_files= source ./config +#a shortcut to append a collection of files with less writing +for tool in $tools; do + case "$tool" in + "frameGenerator") + extra_files="$extra_files ../../test_tools/frameGenerator.cpp ../../test_tools/frameGenerator.h" + ;; + "nlTools") + extra_files="$extra_files ../../test_tools/nlTools.cpp ../../test_tools/nlTools.h" + ;; + esac +done + for file in $extra_files do cp -f ../$file . @@ -202,7 +217,9 @@ case "$type" in ;; (make) $plumed_nompi --is-installed || ln -s "$root/src" plumed - cp ../../../trajectories/testUtils.h . + #testUtils.h can be assumed to be present in most of the cpp tests + #in any case is header-only so it won't impact the compilation unless included + cp ../../../test_tools/testUtils.h . rm Makefile if test -n "$plumed_src" ; then echo "CXX_SRC=$plumed_src" > Makefile diff --git a/regtest/test_tools/Readme.md b/regtest/test_tools/Readme.md new file mode 100644 index 0000000000..55438efd83 --- /dev/null +++ b/regtest/test_tools/Readme.md @@ -0,0 +1,4 @@ +### Instructions + +In this directory are stored some extra files that can be included and used in the make-type regtests + diff --git a/regtest/test_tools/frameGenerator.cpp b/regtest/test_tools/frameGenerator.cpp new file mode 100644 index 0000000000..57dc110679 --- /dev/null +++ b/regtest/test_tools/frameGenerator.cpp @@ -0,0 +1,33 @@ +#include "frameGenerator.h" + +frameGenerator::frameGenerator(unsigned const nat,std::string_view type): + atoms(nat), + d(PLMD::AtomDistribution::getAtomDistribution(type)) { + generateFrame(); +} +std::size_t frameGenerator::size() const { + return atoms.size(); +} +unsigned frameGenerator::getFrame() const { + return step-1; +} +void frameGenerator::generateFrame() { + d->frame(atoms,box,step,rng); + ++step; +} +PLMD::Tensor frameGenerator::getBox()const { + return {box[0], box[1], box[2], box[3], box[4], box[5], box[6], box[7], box[8]}; +} +const std::vector& frameGenerator::getAtoms() const { + return atoms; +} +std::vector frameGenerator::requestAtoms (const std::vector& AtomsList) const { + std::vector atoms_indexed(AtomsList.size()); + unsigned i=0; + for(const auto idx: AtomsList) { + atoms_indexed[i] = atoms[idx.index()]; + ++i; + } + return atoms_indexed; +} + diff --git a/regtest/test_tools/frameGenerator.h b/regtest/test_tools/frameGenerator.h new file mode 100644 index 0000000000..2a6ace2bab --- /dev/null +++ b/regtest/test_tools/frameGenerator.h @@ -0,0 +1,26 @@ +#ifndef __PLUMED_TEST_FRAMEGENERATOR +#define __PLUMED_TEST_FRAMEGENERATOR +#include "plumed/tools/AtomNumber.h" +#include "plumed/tools/Communicator.h" +#include "plumed/tools/NeighborList.h" +#include "plumed/tools/Pbc.h" +#include "plumed/tools/AtomDistribution.h" +#include "plumed/tools/Random.h" +#include + +class frameGenerator { + PLMD::Random rng; + std::vector box=std::vector(9,0.0); + std::vector atoms; + std::unique_ptr d; + unsigned step=0; +public: + frameGenerator(unsigned const nat,std::string_view type); + std::size_t size() const; + unsigned getFrame() const; + void generateFrame(); + PLMD::Tensor getBox()const; + const std::vector& getAtoms() const; + std::vector requestAtoms (const std::vector& AtomsList) const; +}; +#endif //__PLUMED_TEST_FRAMEGENERATOR diff --git a/regtest/test_tools/nlTools.cpp b/regtest/test_tools/nlTools.cpp new file mode 100644 index 0000000000..038e5e9576 --- /dev/null +++ b/regtest/test_tools/nlTools.cpp @@ -0,0 +1,55 @@ +#include "plumed/tools/AtomNumber.h" +#include "plumed/tools/NeighborList.h" + +#include "nlTools.h" + +#include +#include +#include + + +namespace PLMD { +namespace test { + +void printNeighbors( std::string prefix, + const PLMD::NeighborList& nl, + unsigned const nat, + std::ostream& ofs) { + // Apparently getFullAtomList not being const method is a old thing, this workarond guarantees that this test is backportable :D + const std::vector &indexes = const_cast(nl).getFullAtomList(); + prefix = "["+prefix+"] atom "; + for (unsigned at =0; at idxs; + idxs.reserve(10); + for (auto it = std::find(indexes.begin(), indexes.end(), idx); + it != indexes.end(); + it = std::find(std::next(it), indexes.end(), idx)) { + idxs.push_back(static_cast(std::distance(indexes.begin(), it))); + } + + if (idxs.size()>0) { + std::vector mynl; + for( auto i:idxs) { + auto mynl_=nl.getNeighbors(i); + //converting from indexes relative to the NL to real atom indexes + std::transform(mynl_.begin(),mynl_.end(),mynl_.begin(),[&](unsigned ii) { + return indexes[ii].index(); + }); + mynl.insert(mynl.end(),mynl_.begin(),mynl_.end()); + } + if (mynl.size() >0) { + //printing the list of neighbors, this list will show duplicates + ofs < + +namespace PLMD { +namespace test { +void printNeighbors( std::string prefix, + const PLMD::NeighborList& nl, + unsigned const nat, + std::ostream& ofs); +} //namespace test +} //namespace PLMD +#endif // __PLUMED_TEST_NL diff --git a/regtest/trajectories/testUtils.h b/regtest/test_tools/testUtils.h similarity index 100% rename from regtest/trajectories/testUtils.h rename to regtest/test_tools/testUtils.h diff --git a/regtest/tools/rt-Neigbourlist/main.cpp b/regtest/tools/rt-Neigbourlist/main.cpp deleted file mode 100644 index 5dc1360c4c..0000000000 --- a/regtest/tools/rt-Neigbourlist/main.cpp +++ /dev/null @@ -1,163 +0,0 @@ -#include "plumed/tools/AtomNumber.h" -#include "plumed/tools/Communicator.h" -#include "plumed/tools/NeighborList.h" -#include "plumed/tools/Pbc.h" -#include "plumed/tools/AtomDistribution.h" -#include "plumed/tools/Random.h" -#include -#include -#include -#include - - -#define check(arg) (((arg)) ? "pass\n" : "not pass\n") - -constexpr bool serial = true; -void testSingleList(bool do_pbc, std::ostream& ofs); -void testDoubleList(bool do_pbc, std::ostream& ofs); -void testPairList(bool do_pbc, std::ostream& ofs); - -void testResult(std::string name, - const std::vector &indexes, - const bool do_pbc, - const PLMD::NeighborList& nl, - std::ostream& ofs) { - name = "["+name+", pbc " +((do_pbc)?"on":"off")+"] atom "; - for( unsigned i=0; i < indexes.size() ; ++i) { - auto mynl=nl.getNeighbors(i); - ofs < box(9); - std::vector atoms(5*5*5); - auto d = AtomDistribution::getAtomDistribution("sc"); -//getting some base informations - d->frame(atoms,box,0,rng); - Tensor mybox{box[0], box[1], box[2], box[3], box[4], box[5], box[6], box[7], box[8]}; - pbc.setBox(mybox); - double cutoff=(box[0]/5)*1.999; - std::vector indexes(atoms.size()); - std::generate(indexes.begin(),indexes.end(), - [i=0]() mutable {return AtomNumber().setIndex(i++);}); - auto nl= NeighborList(indexes, - serial, - do_pbc, - pbc, - cm, - cutoff, - 1); - nl.update(atoms); - testResult("Single list",indexes,do_pbc,nl,ofs); -} - -void testDoubleList(const bool do_pbc, std::ostream& ofs) { - using namespace PLMD; - Pbc pbc{}; - Random rng; - Communicator cm{}; - std::vector box(9); - std::vector atoms(5*5*5-1); - auto d = AtomDistribution::getAtomDistribution("sc"); -//getting some base informations - d->frame(atoms,box,0,rng); - Tensor mybox{box[0], box[1], box[2], box[3], box[4], box[5], box[6], box[7], box[8]}; - pbc.setBox(mybox); - double cutoff=(box[0]/5)*1.999; - - std::vector indexesA(atoms.size()/2); - std::vector indexesB(atoms.size()/2); - std::generate(indexesA.begin(),indexesA.end(), - [i=0]() mutable {auto x= AtomNumber().setIndex(i); i+=2; return x;} - ); - - std::generate(indexesB.begin(),indexesB.end(), - [i=1]() mutable {auto x= AtomNumber().setIndex(i); i+=2; return x;} - ); - - auto nl= NeighborList(indexesA,indexesB, - serial, - false,//do_pair - do_pbc, - pbc, - cm, - cutoff, - 1); - - //reordeing the atoms to respect the list of indexes passed - std::vector atoms_indexed=atoms; - for(unsigned i=0; i< indexesA.size(); ++i) { - atoms_indexed[i] = atoms[indexesA[i].index()]; - atoms_indexed[i+indexesA.size()] = atoms[indexesB[i].index()]; - } - nl.update(atoms_indexed); - auto indexes=indexesA; - indexes.insert(indexes.end(),indexesB.begin(),indexesB.end()); - testResult("Two lists",indexes,do_pbc,nl,ofs); -} -void testPairList(const bool do_pbc, std::ostream& ofs) { - using namespace PLMD; - Pbc pbc{}; - Random rng; - Communicator cm{}; - std::vector box(9); - std::vector atoms(5*5*5-1); - auto d = AtomDistribution::getAtomDistribution("sc"); -//getting some base informations - d->frame(atoms,box,0,rng); - Tensor mybox{box[0], box[1], box[2], box[3], box[4], box[5], box[6], box[7], box[8]}; - pbc.setBox(mybox); - double cutoff=(box[0]/5)*1.999; - - std::vector indexesA(atoms.size()/2); - std::vector indexesB(indexesA.size()); - std::generate(indexesA.begin(),indexesA.end(), - [i=0]() mutable {auto x= AtomNumber().setIndex(i); i+=2; return x;} - ); - - std::generate(indexesB.begin(),indexesB.end(), - [i=1]() mutable {auto x= AtomNumber().setIndex(i); i+=2; return x;} - ); - auto nl= NeighborList(indexesA,indexesB, - serial, - true,//do_pair - do_pbc, - pbc, - cm, - cutoff, - 1); - //reordeing the atoms to respect the list of indexes passed - std::vector atoms_indexed=atoms; - for(unsigned i=0; i< indexesA.size(); ++i) { - atoms_indexed[i] = atoms[indexesA[i].index()]; - atoms_indexed[i+indexesA.size()] = atoms[indexesB[i].index()]; - } - nl.update(atoms_indexed); - auto indexes=indexesA; - indexes.insert(indexes.end(),indexesB.begin(),indexesB.end()); - testResult("List of pairs",indexes,do_pbc,nl,ofs); -} diff --git a/regtest/tools/rt-Neigbourlist/testUtils.h b/regtest/tools/rt-Neigbourlist/testUtils.h deleted file mode 120000 index 535f3112bc..0000000000 --- a/regtest/tools/rt-Neigbourlist/testUtils.h +++ /dev/null @@ -1 +0,0 @@ -../../trajectories/testUtils.h \ No newline at end of file diff --git a/regtest/tools/rt-Neigbourlist/unitTest b/regtest/tools/rt-Neigbourlist/unitTest deleted file mode 100644 index 4d3518863a..0000000000 --- a/regtest/tools/rt-Neigbourlist/unitTest +++ /dev/null @@ -1,250 +0,0 @@ -[Single list, pbc off] atom 0: 1 5 6 25 26 30 31 -[Single list, pbc off] atom 1: 0 2 5 6 7 25 26 27 30 31 32 -[Single list, pbc off] atom 2: 1 3 6 7 8 26 27 28 31 32 33 -[Single list, pbc off] atom 3: 2 4 7 8 9 27 28 29 32 33 34 -[Single list, pbc off] atom 4: 3 8 9 28 29 33 34 -[Single list, pbc off] atom 5: 0 1 6 10 11 25 26 30 31 35 36 -[Single list, pbc off] atom 6: 0 1 2 5 7 10 11 12 25 26 27 30 31 32 35 36 37 -[Single list, pbc off] atom 7: 1 2 3 6 8 11 12 13 26 27 28 31 32 33 36 37 38 -[Single list, pbc off] atom 8: 2 3 4 7 9 12 13 14 27 28 29 32 33 34 37 38 39 -[Single list, pbc off] atom 9: 3 4 8 13 14 28 29 33 34 38 39 -[Single list, pbc off] atom 10: 5 6 11 15 16 30 31 35 36 40 41 -[Single list, pbc off] atom 11: 5 6 7 10 12 15 16 17 30 31 32 35 36 37 40 41 42 -[Single list, pbc off] atom 12: 6 7 8 11 13 16 17 18 31 32 33 36 37 38 41 42 43 -[Single list, pbc off] atom 13: 7 8 9 12 14 17 18 19 32 33 34 37 38 39 42 43 44 -[Single list, pbc off] atom 14: 8 9 13 18 19 33 34 38 39 43 44 -[Single list, pbc off] atom 15: 10 11 16 20 21 35 36 40 41 45 46 -[Single list, pbc off] atom 16: 10 11 12 15 17 20 21 22 35 36 37 40 41 42 45 46 47 -[Single list, pbc off] atom 17: 11 12 13 16 18 21 22 23 36 37 38 41 42 43 46 47 48 -[Single list, pbc off] atom 18: 12 13 14 17 19 22 23 24 37 38 39 42 43 44 47 48 49 -[Single list, pbc off] atom 19: 13 14 18 23 24 38 39 43 44 48 49 -[Single list, pbc off] atom 20: 15 16 21 40 41 45 46 -[Single list, pbc off] atom 21: 15 16 17 20 22 40 41 42 45 46 47 -[Single list, pbc off] atom 22: 16 17 18 21 23 41 42 43 46 47 48 -[Single list, pbc off] atom 23: 17 18 19 22 24 42 43 44 47 48 49 -[Single list, pbc off] atom 24: 18 19 23 43 44 48 49 -[Single list, pbc off] atom 25: 0 1 5 6 26 30 31 50 51 55 56 -[Single list, pbc off] atom 26: 0 1 2 5 6 7 25 27 30 31 32 50 51 52 55 56 57 -[Single list, pbc off] atom 27: 1 2 3 6 7 8 26 28 31 32 33 51 52 53 56 57 58 -[Single list, pbc off] atom 28: 2 3 4 7 8 9 27 29 32 33 34 52 53 54 57 58 59 -[Single list, pbc off] atom 29: 3 4 8 9 28 33 34 53 54 58 59 -[Single list, pbc off] atom 30: 0 1 5 6 10 11 25 26 31 35 36 50 51 55 56 60 61 -[Single list, pbc off] atom 31: 0 1 2 5 6 7 10 11 12 25 26 27 30 32 35 36 37 50 51 52 55 56 57 60 61 62 -[Single list, pbc off] atom 32: 1 2 3 6 7 8 11 12 13 26 27 28 31 33 36 37 38 51 52 53 56 57 58 61 62 63 -[Single list, pbc off] atom 33: 2 3 4 7 8 9 12 13 14 27 28 29 32 34 37 38 39 52 53 54 57 58 59 62 63 64 -[Single list, pbc off] atom 34: 3 4 8 9 13 14 28 29 33 38 39 53 54 58 59 63 64 -[Single list, pbc off] atom 35: 5 6 10 11 15 16 30 31 36 40 41 55 56 60 61 65 66 -[Single list, pbc off] atom 36: 5 6 7 10 11 12 15 16 17 30 31 32 35 37 40 41 42 55 56 57 60 61 62 65 66 67 -[Single list, pbc off] atom 37: 6 7 8 11 12 13 16 17 18 31 32 33 36 38 41 42 43 56 57 58 61 62 63 66 67 68 -[Single list, pbc off] atom 38: 7 8 9 12 13 14 17 18 19 32 33 34 37 39 42 43 44 57 58 59 62 63 64 67 68 69 -[Single list, pbc off] atom 39: 8 9 13 14 18 19 33 34 38 43 44 58 59 63 64 68 69 -[Single list, pbc off] atom 40: 10 11 15 16 20 21 35 36 41 45 46 60 61 65 66 70 71 -[Single list, pbc off] atom 41: 10 11 12 15 16 17 20 21 22 35 36 37 40 42 45 46 47 60 61 62 65 66 67 70 71 72 -[Single list, pbc off] atom 42: 11 12 13 16 17 18 21 22 23 36 37 38 41 43 46 47 48 61 62 63 66 67 68 71 72 73 -[Single list, pbc off] atom 43: 12 13 14 17 18 19 22 23 24 37 38 39 42 44 47 48 49 62 63 64 67 68 69 72 73 74 -[Single list, pbc off] atom 44: 13 14 18 19 23 24 38 39 43 48 49 63 64 68 69 73 74 -[Single list, pbc off] atom 45: 15 16 20 21 40 41 46 65 66 70 71 -[Single list, pbc off] atom 46: 15 16 17 20 21 22 40 41 42 45 47 65 66 67 70 71 72 -[Single list, pbc off] atom 47: 16 17 18 21 22 23 41 42 43 46 48 66 67 68 71 72 73 -[Single list, pbc off] atom 48: 17 18 19 22 23 24 42 43 44 47 49 67 68 69 72 73 74 -[Single list, pbc off] atom 49: 18 19 23 24 43 44 48 68 69 73 74 -[Single list, pbc off] atom 50: 25 26 30 31 51 55 56 75 76 80 81 -[Single list, pbc off] atom 51: 25 26 27 30 31 32 50 52 55 56 57 75 76 77 80 81 82 -[Single list, pbc off] atom 52: 26 27 28 31 32 33 51 53 56 57 58 76 77 78 81 82 83 -[Single list, pbc off] atom 53: 27 28 29 32 33 34 52 54 57 58 59 77 78 79 82 83 84 -[Single list, pbc off] atom 54: 28 29 33 34 53 58 59 78 79 83 84 -[Single list, pbc off] atom 55: 25 26 30 31 35 36 50 51 56 60 61 75 76 80 81 85 86 -[Single list, pbc off] atom 56: 25 26 27 30 31 32 35 36 37 50 51 52 55 57 60 61 62 75 76 77 80 81 82 85 86 87 -[Single list, pbc off] atom 57: 26 27 28 31 32 33 36 37 38 51 52 53 56 58 61 62 63 76 77 78 81 82 83 86 87 88 -[Single list, pbc off] atom 58: 27 28 29 32 33 34 37 38 39 52 53 54 57 59 62 63 64 77 78 79 82 83 84 87 88 89 -[Single list, pbc off] atom 59: 28 29 33 34 38 39 53 54 58 63 64 78 79 83 84 88 89 -[Single list, pbc off] atom 60: 30 31 35 36 40 41 55 56 61 65 66 80 81 85 86 90 91 -[Single list, pbc off] atom 61: 30 31 32 35 36 37 40 41 42 55 56 57 60 62 65 66 67 80 81 82 85 86 87 90 91 92 -[Single list, pbc off] atom 62: 31 32 33 36 37 38 41 42 43 56 57 58 61 63 66 67 68 81 82 83 86 87 88 91 92 93 -[Single list, pbc off] atom 63: 32 33 34 37 38 39 42 43 44 57 58 59 62 64 67 68 69 82 83 84 87 88 89 92 93 94 -[Single list, pbc off] atom 64: 33 34 38 39 43 44 58 59 63 68 69 83 84 88 89 93 94 -[Single list, pbc off] atom 65: 35 36 40 41 45 46 60 61 66 70 71 85 86 90 91 95 96 -[Single list, pbc off] atom 66: 35 36 37 40 41 42 45 46 47 60 61 62 65 67 70 71 72 85 86 87 90 91 92 95 96 97 -[Single list, pbc off] atom 67: 36 37 38 41 42 43 46 47 48 61 62 63 66 68 71 72 73 86 87 88 91 92 93 96 97 98 -[Single list, pbc off] atom 68: 37 38 39 42 43 44 47 48 49 62 63 64 67 69 72 73 74 87 88 89 92 93 94 97 98 99 -[Single list, pbc off] atom 69: 38 39 43 44 48 49 63 64 68 73 74 88 89 93 94 98 99 -[Single list, pbc off] atom 70: 40 41 45 46 65 66 71 90 91 95 96 -[Single list, pbc off] atom 71: 40 41 42 45 46 47 65 66 67 70 72 90 91 92 95 96 97 -[Single list, pbc off] atom 72: 41 42 43 46 47 48 66 67 68 71 73 91 92 93 96 97 98 -[Single list, pbc off] atom 73: 42 43 44 47 48 49 67 68 69 72 74 92 93 94 97 98 99 -[Single list, pbc off] atom 74: 43 44 48 49 68 69 73 93 94 98 99 -[Single list, pbc off] atom 75: 50 51 55 56 76 80 81 100 101 105 106 -[Single list, pbc off] atom 76: 50 51 52 55 56 57 75 77 80 81 82 100 101 102 105 106 107 -[Single list, pbc off] atom 77: 51 52 53 56 57 58 76 78 81 82 83 101 102 103 106 107 108 -[Single list, pbc off] atom 78: 52 53 54 57 58 59 77 79 82 83 84 102 103 104 107 108 109 -[Single list, pbc off] atom 79: 53 54 58 59 78 83 84 103 104 108 109 -[Single list, pbc off] atom 80: 50 51 55 56 60 61 75 76 81 85 86 100 101 105 106 110 111 -[Single list, pbc off] atom 81: 50 51 52 55 56 57 60 61 62 75 76 77 80 82 85 86 87 100 101 102 105 106 107 110 111 112 -[Single list, pbc off] atom 82: 51 52 53 56 57 58 61 62 63 76 77 78 81 83 86 87 88 101 102 103 106 107 108 111 112 113 -[Single list, pbc off] atom 83: 52 53 54 57 58 59 62 63 64 77 78 79 82 84 87 88 89 102 103 104 107 108 109 112 113 114 -[Single list, pbc off] atom 84: 53 54 58 59 63 64 78 79 83 88 89 103 104 108 109 113 114 -[Single list, pbc off] atom 85: 55 56 60 61 65 66 80 81 86 90 91 105 106 110 111 115 116 -[Single list, pbc off] atom 86: 55 56 57 60 61 62 65 66 67 80 81 82 85 87 90 91 92 105 106 107 110 111 112 115 116 117 -[Single list, pbc off] atom 87: 56 57 58 61 62 63 66 67 68 81 82 83 86 88 91 92 93 106 107 108 111 112 113 116 117 118 -[Single list, pbc off] atom 88: 57 58 59 62 63 64 67 68 69 82 83 84 87 89 92 93 94 107 108 109 112 113 114 117 118 119 -[Single list, pbc off] atom 89: 58 59 63 64 68 69 83 84 88 93 94 108 109 113 114 118 119 -[Single list, pbc off] atom 90: 60 61 65 66 70 71 85 86 91 95 96 110 111 115 116 120 121 -[Single list, pbc off] atom 91: 60 61 62 65 66 67 70 71 72 85 86 87 90 92 95 96 97 110 111 112 115 116 117 120 121 122 -[Single list, pbc off] atom 92: 61 62 63 66 67 68 71 72 73 86 87 88 91 93 96 97 98 111 112 113 116 117 118 121 122 123 -[Single list, pbc off] atom 93: 62 63 64 67 68 69 72 73 74 87 88 89 92 94 97 98 99 112 113 114 117 118 119 122 123 124 -[Single list, pbc off] atom 94: 63 64 68 69 73 74 88 89 93 98 99 113 114 118 119 123 124 -[Single list, pbc off] atom 95: 65 66 70 71 90 91 96 115 116 120 121 -[Single list, pbc off] atom 96: 65 66 67 70 71 72 90 91 92 95 97 115 116 117 120 121 122 -[Single list, pbc off] atom 97: 66 67 68 71 72 73 91 92 93 96 98 116 117 118 121 122 123 -[Single list, pbc off] atom 98: 67 68 69 72 73 74 92 93 94 97 99 117 118 119 122 123 124 -[Single list, pbc off] atom 99: 68 69 73 74 93 94 98 118 119 123 124 -[Single list, pbc off] atom 100: 75 76 80 81 101 105 106 -[Single list, pbc off] atom 101: 75 76 77 80 81 82 100 102 105 106 107 -[Single list, pbc off] atom 102: 76 77 78 81 82 83 101 103 106 107 108 -[Single list, pbc off] atom 103: 77 78 79 82 83 84 102 104 107 108 109 -[Single list, pbc off] atom 104: 78 79 83 84 103 108 109 -[Single list, pbc off] atom 105: 75 76 80 81 85 86 100 101 106 110 111 -[Single list, pbc off] atom 106: 75 76 77 80 81 82 85 86 87 100 101 102 105 107 110 111 112 -[Single list, pbc off] atom 107: 76 77 78 81 82 83 86 87 88 101 102 103 106 108 111 112 113 -[Single list, pbc off] atom 108: 77 78 79 82 83 84 87 88 89 102 103 104 107 109 112 113 114 -[Single list, pbc off] atom 109: 78 79 83 84 88 89 103 104 108 113 114 -[Single list, pbc off] atom 110: 80 81 85 86 90 91 105 106 111 115 116 -[Single list, pbc off] atom 111: 80 81 82 85 86 87 90 91 92 105 106 107 110 112 115 116 117 -[Single list, pbc off] atom 112: 81 82 83 86 87 88 91 92 93 106 107 108 111 113 116 117 118 -[Single list, pbc off] atom 113: 82 83 84 87 88 89 92 93 94 107 108 109 112 114 117 118 119 -[Single list, pbc off] atom 114: 83 84 88 89 93 94 108 109 113 118 119 -[Single list, pbc off] atom 115: 85 86 90 91 95 96 110 111 116 120 121 -[Single list, pbc off] atom 116: 85 86 87 90 91 92 95 96 97 110 111 112 115 117 120 121 122 -[Single list, pbc off] atom 117: 86 87 88 91 92 93 96 97 98 111 112 113 116 118 121 122 123 -[Single list, pbc off] atom 118: 87 88 89 92 93 94 97 98 99 112 113 114 117 119 122 123 124 -[Single list, pbc off] atom 119: 88 89 93 94 98 99 113 114 118 123 124 -[Single list, pbc off] atom 120: 90 91 95 96 115 116 121 -[Single list, pbc off] atom 121: 90 91 92 95 96 97 115 116 117 120 122 -[Single list, pbc off] atom 122: 91 92 93 96 97 98 116 117 118 121 123 -[Single list, pbc off] atom 123: 92 93 94 97 98 99 117 118 119 122 124 -[Single list, pbc off] atom 124: 93 94 98 99 118 119 123 -[Single list, pbc on] atom 0: 1 4 5 6 9 20 21 24 25 26 29 30 31 34 45 46 49 100 101 104 105 106 109 120 121 124 -[Single list, pbc on] atom 1: 0 2 5 6 7 20 21 22 25 26 27 30 31 32 45 46 47 100 101 102 105 106 107 120 121 122 -[Single list, pbc on] atom 2: 1 3 6 7 8 21 22 23 26 27 28 31 32 33 46 47 48 101 102 103 106 107 108 121 122 123 -[Single list, pbc on] atom 3: 2 4 7 8 9 22 23 24 27 28 29 32 33 34 47 48 49 102 103 104 107 108 109 122 123 124 -[Single list, pbc on] atom 4: 0 3 5 8 9 20 23 24 25 28 29 30 33 34 45 48 49 100 103 104 105 108 109 120 123 124 -[Single list, pbc on] atom 5: 0 1 4 6 9 10 11 14 25 26 29 30 31 34 35 36 39 100 101 104 105 106 109 110 111 114 -[Single list, pbc on] atom 6: 0 1 2 5 7 10 11 12 25 26 27 30 31 32 35 36 37 100 101 102 105 106 107 110 111 112 -[Single list, pbc on] atom 7: 1 2 3 6 8 11 12 13 26 27 28 31 32 33 36 37 38 101 102 103 106 107 108 111 112 113 -[Single list, pbc on] atom 8: 2 3 4 7 9 12 13 14 27 28 29 32 33 34 37 38 39 102 103 104 107 108 109 112 113 114 -[Single list, pbc on] atom 9: 0 3 4 5 8 10 13 14 25 28 29 30 33 34 35 38 39 100 103 104 105 108 109 110 113 114 -[Single list, pbc on] atom 10: 5 6 9 11 14 15 16 19 30 31 34 35 36 39 40 41 44 105 106 109 110 111 114 115 116 119 -[Single list, pbc on] atom 11: 5 6 7 10 12 15 16 17 30 31 32 35 36 37 40 41 42 105 106 107 110 111 112 115 116 117 -[Single list, pbc on] atom 12: 6 7 8 11 13 16 17 18 31 32 33 36 37 38 41 42 43 106 107 108 111 112 113 116 117 118 -[Single list, pbc on] atom 13: 7 8 9 12 14 17 18 19 32 33 34 37 38 39 42 43 44 107 108 109 112 113 114 117 118 119 -[Single list, pbc on] atom 14: 5 8 9 10 13 15 18 19 30 33 34 35 38 39 40 43 44 105 108 109 110 113 114 115 118 119 -[Single list, pbc on] atom 15: 10 11 14 16 19 20 21 24 35 36 39 40 41 44 45 46 49 110 111 114 115 116 119 120 121 124 -[Single list, pbc on] atom 16: 10 11 12 15 17 20 21 22 35 36 37 40 41 42 45 46 47 110 111 112 115 116 117 120 121 122 -[Single list, pbc on] atom 17: 11 12 13 16 18 21 22 23 36 37 38 41 42 43 46 47 48 111 112 113 116 117 118 121 122 123 -[Single list, pbc on] atom 18: 12 13 14 17 19 22 23 24 37 38 39 42 43 44 47 48 49 112 113 114 117 118 119 122 123 124 -[Single list, pbc on] atom 19: 10 13 14 15 18 20 23 24 35 38 39 40 43 44 45 48 49 110 113 114 115 118 119 120 123 124 -[Single list, pbc on] atom 20: 0 1 4 15 16 19 21 24 25 26 29 40 41 44 45 46 49 100 101 104 115 116 119 120 121 124 -[Single list, pbc on] atom 21: 0 1 2 15 16 17 20 22 25 26 27 40 41 42 45 46 47 100 101 102 115 116 117 120 121 122 -[Single list, pbc on] atom 22: 1 2 3 16 17 18 21 23 26 27 28 41 42 43 46 47 48 101 102 103 116 117 118 121 122 123 -[Single list, pbc on] atom 23: 2 3 4 17 18 19 22 24 27 28 29 42 43 44 47 48 49 102 103 104 117 118 119 122 123 124 -[Single list, pbc on] atom 24: 0 3 4 15 18 19 20 23 25 28 29 40 43 44 45 48 49 100 103 104 115 118 119 120 123 124 -[Single list, pbc on] atom 25: 0 1 4 5 6 9 20 21 24 26 29 30 31 34 45 46 49 50 51 54 55 56 59 70 71 74 -[Single list, pbc on] atom 26: 0 1 2 5 6 7 20 21 22 25 27 30 31 32 45 46 47 50 51 52 55 56 57 70 71 72 -[Single list, pbc on] atom 27: 1 2 3 6 7 8 21 22 23 26 28 31 32 33 46 47 48 51 52 53 56 57 58 71 72 73 -[Single list, pbc on] atom 28: 2 3 4 7 8 9 22 23 24 27 29 32 33 34 47 48 49 52 53 54 57 58 59 72 73 74 -[Single list, pbc on] atom 29: 0 3 4 5 8 9 20 23 24 25 28 30 33 34 45 48 49 50 53 54 55 58 59 70 73 74 -[Single list, pbc on] atom 30: 0 1 4 5 6 9 10 11 14 25 26 29 31 34 35 36 39 50 51 54 55 56 59 60 61 64 -[Single list, pbc on] atom 31: 0 1 2 5 6 7 10 11 12 25 26 27 30 32 35 36 37 50 51 52 55 56 57 60 61 62 -[Single list, pbc on] atom 32: 1 2 3 6 7 8 11 12 13 26 27 28 31 33 36 37 38 51 52 53 56 57 58 61 62 63 -[Single list, pbc on] atom 33: 2 3 4 7 8 9 12 13 14 27 28 29 32 34 37 38 39 52 53 54 57 58 59 62 63 64 -[Single list, pbc on] atom 34: 0 3 4 5 8 9 10 13 14 25 28 29 30 33 35 38 39 50 53 54 55 58 59 60 63 64 -[Single list, pbc on] atom 35: 5 6 9 10 11 14 15 16 19 30 31 34 36 39 40 41 44 55 56 59 60 61 64 65 66 69 -[Single list, pbc on] atom 36: 5 6 7 10 11 12 15 16 17 30 31 32 35 37 40 41 42 55 56 57 60 61 62 65 66 67 -[Single list, pbc on] atom 37: 6 7 8 11 12 13 16 17 18 31 32 33 36 38 41 42 43 56 57 58 61 62 63 66 67 68 -[Single list, pbc on] atom 38: 7 8 9 12 13 14 17 18 19 32 33 34 37 39 42 43 44 57 58 59 62 63 64 67 68 69 -[Single list, pbc on] atom 39: 5 8 9 10 13 14 15 18 19 30 33 34 35 38 40 43 44 55 58 59 60 63 64 65 68 69 -[Single list, pbc on] atom 40: 10 11 14 15 16 19 20 21 24 35 36 39 41 44 45 46 49 60 61 64 65 66 69 70 71 74 -[Single list, pbc on] atom 41: 10 11 12 15 16 17 20 21 22 35 36 37 40 42 45 46 47 60 61 62 65 66 67 70 71 72 -[Single list, pbc on] atom 42: 11 12 13 16 17 18 21 22 23 36 37 38 41 43 46 47 48 61 62 63 66 67 68 71 72 73 -[Single list, pbc on] atom 43: 12 13 14 17 18 19 22 23 24 37 38 39 42 44 47 48 49 62 63 64 67 68 69 72 73 74 -[Single list, pbc on] atom 44: 10 13 14 15 18 19 20 23 24 35 38 39 40 43 45 48 49 60 63 64 65 68 69 70 73 74 -[Single list, pbc on] atom 45: 0 1 4 15 16 19 20 21 24 25 26 29 40 41 44 46 49 50 51 54 65 66 69 70 71 74 -[Single list, pbc on] atom 46: 0 1 2 15 16 17 20 21 22 25 26 27 40 41 42 45 47 50 51 52 65 66 67 70 71 72 -[Single list, pbc on] atom 47: 1 2 3 16 17 18 21 22 23 26 27 28 41 42 43 46 48 51 52 53 66 67 68 71 72 73 -[Single list, pbc on] atom 48: 2 3 4 17 18 19 22 23 24 27 28 29 42 43 44 47 49 52 53 54 67 68 69 72 73 74 -[Single list, pbc on] atom 49: 0 3 4 15 18 19 20 23 24 25 28 29 40 43 44 45 48 50 53 54 65 68 69 70 73 74 -[Single list, pbc on] atom 50: 25 26 29 30 31 34 45 46 49 51 54 55 56 59 70 71 74 75 76 79 80 81 84 95 96 99 -[Single list, pbc on] atom 51: 25 26 27 30 31 32 45 46 47 50 52 55 56 57 70 71 72 75 76 77 80 81 82 95 96 97 -[Single list, pbc on] atom 52: 26 27 28 31 32 33 46 47 48 51 53 56 57 58 71 72 73 76 77 78 81 82 83 96 97 98 -[Single list, pbc on] atom 53: 27 28 29 32 33 34 47 48 49 52 54 57 58 59 72 73 74 77 78 79 82 83 84 97 98 99 -[Single list, pbc on] atom 54: 25 28 29 30 33 34 45 48 49 50 53 55 58 59 70 73 74 75 78 79 80 83 84 95 98 99 -[Single list, pbc on] atom 55: 25 26 29 30 31 34 35 36 39 50 51 54 56 59 60 61 64 75 76 79 80 81 84 85 86 89 -[Single list, pbc on] atom 56: 25 26 27 30 31 32 35 36 37 50 51 52 55 57 60 61 62 75 76 77 80 81 82 85 86 87 -[Single list, pbc on] atom 57: 26 27 28 31 32 33 36 37 38 51 52 53 56 58 61 62 63 76 77 78 81 82 83 86 87 88 -[Single list, pbc on] atom 58: 27 28 29 32 33 34 37 38 39 52 53 54 57 59 62 63 64 77 78 79 82 83 84 87 88 89 -[Single list, pbc on] atom 59: 25 28 29 30 33 34 35 38 39 50 53 54 55 58 60 63 64 75 78 79 80 83 84 85 88 89 -[Single list, pbc on] atom 60: 30 31 34 35 36 39 40 41 44 55 56 59 61 64 65 66 69 80 81 84 85 86 89 90 91 94 -[Single list, pbc on] atom 61: 30 31 32 35 36 37 40 41 42 55 56 57 60 62 65 66 67 80 81 82 85 86 87 90 91 92 -[Single list, pbc on] atom 62: 31 32 33 36 37 38 41 42 43 56 57 58 61 63 66 67 68 81 82 83 86 87 88 91 92 93 -[Single list, pbc on] atom 63: 32 33 34 37 38 39 42 43 44 57 58 59 62 64 67 68 69 82 83 84 87 88 89 92 93 94 -[Single list, pbc on] atom 64: 30 33 34 35 38 39 40 43 44 55 58 59 60 63 65 68 69 80 83 84 85 88 89 90 93 94 -[Single list, pbc on] atom 65: 35 36 39 40 41 44 45 46 49 60 61 64 66 69 70 71 74 85 86 89 90 91 94 95 96 99 -[Single list, pbc on] atom 66: 35 36 37 40 41 42 45 46 47 60 61 62 65 67 70 71 72 85 86 87 90 91 92 95 96 97 -[Single list, pbc on] atom 67: 36 37 38 41 42 43 46 47 48 61 62 63 66 68 71 72 73 86 87 88 91 92 93 96 97 98 -[Single list, pbc on] atom 68: 37 38 39 42 43 44 47 48 49 62 63 64 67 69 72 73 74 87 88 89 92 93 94 97 98 99 -[Single list, pbc on] atom 69: 35 38 39 40 43 44 45 48 49 60 63 64 65 68 70 73 74 85 88 89 90 93 94 95 98 99 -[Single list, pbc on] atom 70: 25 26 29 40 41 44 45 46 49 50 51 54 65 66 69 71 74 75 76 79 90 91 94 95 96 99 -[Single list, pbc on] atom 71: 25 26 27 40 41 42 45 46 47 50 51 52 65 66 67 70 72 75 76 77 90 91 92 95 96 97 -[Single list, pbc on] atom 72: 26 27 28 41 42 43 46 47 48 51 52 53 66 67 68 71 73 76 77 78 91 92 93 96 97 98 -[Single list, pbc on] atom 73: 27 28 29 42 43 44 47 48 49 52 53 54 67 68 69 72 74 77 78 79 92 93 94 97 98 99 -[Single list, pbc on] atom 74: 25 28 29 40 43 44 45 48 49 50 53 54 65 68 69 70 73 75 78 79 90 93 94 95 98 99 -[Single list, pbc on] atom 75: 50 51 54 55 56 59 70 71 74 76 79 80 81 84 95 96 99 100 101 104 105 106 109 120 121 124 -[Single list, pbc on] atom 76: 50 51 52 55 56 57 70 71 72 75 77 80 81 82 95 96 97 100 101 102 105 106 107 120 121 122 -[Single list, pbc on] atom 77: 51 52 53 56 57 58 71 72 73 76 78 81 82 83 96 97 98 101 102 103 106 107 108 121 122 123 -[Single list, pbc on] atom 78: 52 53 54 57 58 59 72 73 74 77 79 82 83 84 97 98 99 102 103 104 107 108 109 122 123 124 -[Single list, pbc on] atom 79: 50 53 54 55 58 59 70 73 74 75 78 80 83 84 95 98 99 100 103 104 105 108 109 120 123 124 -[Single list, pbc on] atom 80: 50 51 54 55 56 59 60 61 64 75 76 79 81 84 85 86 89 100 101 104 105 106 109 110 111 114 -[Single list, pbc on] atom 81: 50 51 52 55 56 57 60 61 62 75 76 77 80 82 85 86 87 100 101 102 105 106 107 110 111 112 -[Single list, pbc on] atom 82: 51 52 53 56 57 58 61 62 63 76 77 78 81 83 86 87 88 101 102 103 106 107 108 111 112 113 -[Single list, pbc on] atom 83: 52 53 54 57 58 59 62 63 64 77 78 79 82 84 87 88 89 102 103 104 107 108 109 112 113 114 -[Single list, pbc on] atom 84: 50 53 54 55 58 59 60 63 64 75 78 79 80 83 85 88 89 100 103 104 105 108 109 110 113 114 -[Single list, pbc on] atom 85: 55 56 59 60 61 64 65 66 69 80 81 84 86 89 90 91 94 105 106 109 110 111 114 115 116 119 -[Single list, pbc on] atom 86: 55 56 57 60 61 62 65 66 67 80 81 82 85 87 90 91 92 105 106 107 110 111 112 115 116 117 -[Single list, pbc on] atom 87: 56 57 58 61 62 63 66 67 68 81 82 83 86 88 91 92 93 106 107 108 111 112 113 116 117 118 -[Single list, pbc on] atom 88: 57 58 59 62 63 64 67 68 69 82 83 84 87 89 92 93 94 107 108 109 112 113 114 117 118 119 -[Single list, pbc on] atom 89: 55 58 59 60 63 64 65 68 69 80 83 84 85 88 90 93 94 105 108 109 110 113 114 115 118 119 -[Single list, pbc on] atom 90: 60 61 64 65 66 69 70 71 74 85 86 89 91 94 95 96 99 110 111 114 115 116 119 120 121 124 -[Single list, pbc on] atom 91: 60 61 62 65 66 67 70 71 72 85 86 87 90 92 95 96 97 110 111 112 115 116 117 120 121 122 -[Single list, pbc on] atom 92: 61 62 63 66 67 68 71 72 73 86 87 88 91 93 96 97 98 111 112 113 116 117 118 121 122 123 -[Single list, pbc on] atom 93: 62 63 64 67 68 69 72 73 74 87 88 89 92 94 97 98 99 112 113 114 117 118 119 122 123 124 -[Single list, pbc on] atom 94: 60 63 64 65 68 69 70 73 74 85 88 89 90 93 95 98 99 110 113 114 115 118 119 120 123 124 -[Single list, pbc on] atom 95: 50 51 54 65 66 69 70 71 74 75 76 79 90 91 94 96 99 100 101 104 115 116 119 120 121 124 -[Single list, pbc on] atom 96: 50 51 52 65 66 67 70 71 72 75 76 77 90 91 92 95 97 100 101 102 115 116 117 120 121 122 -[Single list, pbc on] atom 97: 51 52 53 66 67 68 71 72 73 76 77 78 91 92 93 96 98 101 102 103 116 117 118 121 122 123 -[Single list, pbc on] atom 98: 52 53 54 67 68 69 72 73 74 77 78 79 92 93 94 97 99 102 103 104 117 118 119 122 123 124 -[Single list, pbc on] atom 99: 50 53 54 65 68 69 70 73 74 75 78 79 90 93 94 95 98 100 103 104 115 118 119 120 123 124 -[Single list, pbc on] atom 100: 0 1 4 5 6 9 20 21 24 75 76 79 80 81 84 95 96 99 101 104 105 106 109 120 121 124 -[Single list, pbc on] atom 101: 0 1 2 5 6 7 20 21 22 75 76 77 80 81 82 95 96 97 100 102 105 106 107 120 121 122 -[Single list, pbc on] atom 102: 1 2 3 6 7 8 21 22 23 76 77 78 81 82 83 96 97 98 101 103 106 107 108 121 122 123 -[Single list, pbc on] atom 103: 2 3 4 7 8 9 22 23 24 77 78 79 82 83 84 97 98 99 102 104 107 108 109 122 123 124 -[Single list, pbc on] atom 104: 0 3 4 5 8 9 20 23 24 75 78 79 80 83 84 95 98 99 100 103 105 108 109 120 123 124 -[Single list, pbc on] atom 105: 0 1 4 5 6 9 10 11 14 75 76 79 80 81 84 85 86 89 100 101 104 106 109 110 111 114 -[Single list, pbc on] atom 106: 0 1 2 5 6 7 10 11 12 75 76 77 80 81 82 85 86 87 100 101 102 105 107 110 111 112 -[Single list, pbc on] atom 107: 1 2 3 6 7 8 11 12 13 76 77 78 81 82 83 86 87 88 101 102 103 106 108 111 112 113 -[Single list, pbc on] atom 108: 2 3 4 7 8 9 12 13 14 77 78 79 82 83 84 87 88 89 102 103 104 107 109 112 113 114 -[Single list, pbc on] atom 109: 0 3 4 5 8 9 10 13 14 75 78 79 80 83 84 85 88 89 100 103 104 105 108 110 113 114 -[Single list, pbc on] atom 110: 5 6 9 10 11 14 15 16 19 80 81 84 85 86 89 90 91 94 105 106 109 111 114 115 116 119 -[Single list, pbc on] atom 111: 5 6 7 10 11 12 15 16 17 80 81 82 85 86 87 90 91 92 105 106 107 110 112 115 116 117 -[Single list, pbc on] atom 112: 6 7 8 11 12 13 16 17 18 81 82 83 86 87 88 91 92 93 106 107 108 111 113 116 117 118 -[Single list, pbc on] atom 113: 7 8 9 12 13 14 17 18 19 82 83 84 87 88 89 92 93 94 107 108 109 112 114 117 118 119 -[Single list, pbc on] atom 114: 5 8 9 10 13 14 15 18 19 80 83 84 85 88 89 90 93 94 105 108 109 110 113 115 118 119 -[Single list, pbc on] atom 115: 10 11 14 15 16 19 20 21 24 85 86 89 90 91 94 95 96 99 110 111 114 116 119 120 121 124 -[Single list, pbc on] atom 116: 10 11 12 15 16 17 20 21 22 85 86 87 90 91 92 95 96 97 110 111 112 115 117 120 121 122 -[Single list, pbc on] atom 117: 11 12 13 16 17 18 21 22 23 86 87 88 91 92 93 96 97 98 111 112 113 116 118 121 122 123 -[Single list, pbc on] atom 118: 12 13 14 17 18 19 22 23 24 87 88 89 92 93 94 97 98 99 112 113 114 117 119 122 123 124 -[Single list, pbc on] atom 119: 10 13 14 15 18 19 20 23 24 85 88 89 90 93 94 95 98 99 110 113 114 115 118 120 123 124 -[Single list, pbc on] atom 120: 0 1 4 15 16 19 20 21 24 75 76 79 90 91 94 95 96 99 100 101 104 115 116 119 121 124 -[Single list, pbc on] atom 121: 0 1 2 15 16 17 20 21 22 75 76 77 90 91 92 95 96 97 100 101 102 115 116 117 120 122 -[Single list, pbc on] atom 122: 1 2 3 16 17 18 21 22 23 76 77 78 91 92 93 96 97 98 101 102 103 116 117 118 121 123 -[Single list, pbc on] atom 123: 2 3 4 17 18 19 22 23 24 77 78 79 92 93 94 97 98 99 102 103 104 117 118 119 122 124 -[Single list, pbc on] atom 124: 0 3 4 15 18 19 20 23 24 75 78 79 90 93 94 95 98 99 100 103 104 115 118 119 120 123 diff --git a/regtest/tools/rt-Neigbourlist/unitTest.reference b/regtest/tools/rt-Neigbourlist/unitTest.reference deleted file mode 100644 index df45069542..0000000000 --- a/regtest/tools/rt-Neigbourlist/unitTest.reference +++ /dev/null @@ -1,746 +0,0 @@ -[Single list, pbc off] atom 0: 1 5 6 25 26 30 31 -[Single list, pbc off] atom 1: 0 2 5 6 7 25 26 27 30 31 32 -[Single list, pbc off] atom 2: 1 3 6 7 8 26 27 28 31 32 33 -[Single list, pbc off] atom 3: 2 4 7 8 9 27 28 29 32 33 34 -[Single list, pbc off] atom 4: 3 8 9 28 29 33 34 -[Single list, pbc off] atom 5: 0 1 6 10 11 25 26 30 31 35 36 -[Single list, pbc off] atom 6: 0 1 2 5 7 10 11 12 25 26 27 30 31 32 35 36 37 -[Single list, pbc off] atom 7: 1 2 3 6 8 11 12 13 26 27 28 31 32 33 36 37 38 -[Single list, pbc off] atom 8: 2 3 4 7 9 12 13 14 27 28 29 32 33 34 37 38 39 -[Single list, pbc off] atom 9: 3 4 8 13 14 28 29 33 34 38 39 -[Single list, pbc off] atom 10: 5 6 11 15 16 30 31 35 36 40 41 -[Single list, pbc off] atom 11: 5 6 7 10 12 15 16 17 30 31 32 35 36 37 40 41 42 -[Single list, pbc off] atom 12: 6 7 8 11 13 16 17 18 31 32 33 36 37 38 41 42 43 -[Single list, pbc off] atom 13: 7 8 9 12 14 17 18 19 32 33 34 37 38 39 42 43 44 -[Single list, pbc off] atom 14: 8 9 13 18 19 33 34 38 39 43 44 -[Single list, pbc off] atom 15: 10 11 16 20 21 35 36 40 41 45 46 -[Single list, pbc off] atom 16: 10 11 12 15 17 20 21 22 35 36 37 40 41 42 45 46 47 -[Single list, pbc off] atom 17: 11 12 13 16 18 21 22 23 36 37 38 41 42 43 46 47 48 -[Single list, pbc off] atom 18: 12 13 14 17 19 22 23 24 37 38 39 42 43 44 47 48 49 -[Single list, pbc off] atom 19: 13 14 18 23 24 38 39 43 44 48 49 -[Single list, pbc off] atom 20: 15 16 21 40 41 45 46 -[Single list, pbc off] atom 21: 15 16 17 20 22 40 41 42 45 46 47 -[Single list, pbc off] atom 22: 16 17 18 21 23 41 42 43 46 47 48 -[Single list, pbc off] atom 23: 17 18 19 22 24 42 43 44 47 48 49 -[Single list, pbc off] atom 24: 18 19 23 43 44 48 49 -[Single list, pbc off] atom 25: 0 1 5 6 26 30 31 50 51 55 56 -[Single list, pbc off] atom 26: 0 1 2 5 6 7 25 27 30 31 32 50 51 52 55 56 57 -[Single list, pbc off] atom 27: 1 2 3 6 7 8 26 28 31 32 33 51 52 53 56 57 58 -[Single list, pbc off] atom 28: 2 3 4 7 8 9 27 29 32 33 34 52 53 54 57 58 59 -[Single list, pbc off] atom 29: 3 4 8 9 28 33 34 53 54 58 59 -[Single list, pbc off] atom 30: 0 1 5 6 10 11 25 26 31 35 36 50 51 55 56 60 61 -[Single list, pbc off] atom 31: 0 1 2 5 6 7 10 11 12 25 26 27 30 32 35 36 37 50 51 52 55 56 57 60 61 62 -[Single list, pbc off] atom 32: 1 2 3 6 7 8 11 12 13 26 27 28 31 33 36 37 38 51 52 53 56 57 58 61 62 63 -[Single list, pbc off] atom 33: 2 3 4 7 8 9 12 13 14 27 28 29 32 34 37 38 39 52 53 54 57 58 59 62 63 64 -[Single list, pbc off] atom 34: 3 4 8 9 13 14 28 29 33 38 39 53 54 58 59 63 64 -[Single list, pbc off] atom 35: 5 6 10 11 15 16 30 31 36 40 41 55 56 60 61 65 66 -[Single list, pbc off] atom 36: 5 6 7 10 11 12 15 16 17 30 31 32 35 37 40 41 42 55 56 57 60 61 62 65 66 67 -[Single list, pbc off] atom 37: 6 7 8 11 12 13 16 17 18 31 32 33 36 38 41 42 43 56 57 58 61 62 63 66 67 68 -[Single list, pbc off] atom 38: 7 8 9 12 13 14 17 18 19 32 33 34 37 39 42 43 44 57 58 59 62 63 64 67 68 69 -[Single list, pbc off] atom 39: 8 9 13 14 18 19 33 34 38 43 44 58 59 63 64 68 69 -[Single list, pbc off] atom 40: 10 11 15 16 20 21 35 36 41 45 46 60 61 65 66 70 71 -[Single list, pbc off] atom 41: 10 11 12 15 16 17 20 21 22 35 36 37 40 42 45 46 47 60 61 62 65 66 67 70 71 72 -[Single list, pbc off] atom 42: 11 12 13 16 17 18 21 22 23 36 37 38 41 43 46 47 48 61 62 63 66 67 68 71 72 73 -[Single list, pbc off] atom 43: 12 13 14 17 18 19 22 23 24 37 38 39 42 44 47 48 49 62 63 64 67 68 69 72 73 74 -[Single list, pbc off] atom 44: 13 14 18 19 23 24 38 39 43 48 49 63 64 68 69 73 74 -[Single list, pbc off] atom 45: 15 16 20 21 40 41 46 65 66 70 71 -[Single list, pbc off] atom 46: 15 16 17 20 21 22 40 41 42 45 47 65 66 67 70 71 72 -[Single list, pbc off] atom 47: 16 17 18 21 22 23 41 42 43 46 48 66 67 68 71 72 73 -[Single list, pbc off] atom 48: 17 18 19 22 23 24 42 43 44 47 49 67 68 69 72 73 74 -[Single list, pbc off] atom 49: 18 19 23 24 43 44 48 68 69 73 74 -[Single list, pbc off] atom 50: 25 26 30 31 51 55 56 75 76 80 81 -[Single list, pbc off] atom 51: 25 26 27 30 31 32 50 52 55 56 57 75 76 77 80 81 82 -[Single list, pbc off] atom 52: 26 27 28 31 32 33 51 53 56 57 58 76 77 78 81 82 83 -[Single list, pbc off] atom 53: 27 28 29 32 33 34 52 54 57 58 59 77 78 79 82 83 84 -[Single list, pbc off] atom 54: 28 29 33 34 53 58 59 78 79 83 84 -[Single list, pbc off] atom 55: 25 26 30 31 35 36 50 51 56 60 61 75 76 80 81 85 86 -[Single list, pbc off] atom 56: 25 26 27 30 31 32 35 36 37 50 51 52 55 57 60 61 62 75 76 77 80 81 82 85 86 87 -[Single list, pbc off] atom 57: 26 27 28 31 32 33 36 37 38 51 52 53 56 58 61 62 63 76 77 78 81 82 83 86 87 88 -[Single list, pbc off] atom 58: 27 28 29 32 33 34 37 38 39 52 53 54 57 59 62 63 64 77 78 79 82 83 84 87 88 89 -[Single list, pbc off] atom 59: 28 29 33 34 38 39 53 54 58 63 64 78 79 83 84 88 89 -[Single list, pbc off] atom 60: 30 31 35 36 40 41 55 56 61 65 66 80 81 85 86 90 91 -[Single list, pbc off] atom 61: 30 31 32 35 36 37 40 41 42 55 56 57 60 62 65 66 67 80 81 82 85 86 87 90 91 92 -[Single list, pbc off] atom 62: 31 32 33 36 37 38 41 42 43 56 57 58 61 63 66 67 68 81 82 83 86 87 88 91 92 93 -[Single list, pbc off] atom 63: 32 33 34 37 38 39 42 43 44 57 58 59 62 64 67 68 69 82 83 84 87 88 89 92 93 94 -[Single list, pbc off] atom 64: 33 34 38 39 43 44 58 59 63 68 69 83 84 88 89 93 94 -[Single list, pbc off] atom 65: 35 36 40 41 45 46 60 61 66 70 71 85 86 90 91 95 96 -[Single list, pbc off] atom 66: 35 36 37 40 41 42 45 46 47 60 61 62 65 67 70 71 72 85 86 87 90 91 92 95 96 97 -[Single list, pbc off] atom 67: 36 37 38 41 42 43 46 47 48 61 62 63 66 68 71 72 73 86 87 88 91 92 93 96 97 98 -[Single list, pbc off] atom 68: 37 38 39 42 43 44 47 48 49 62 63 64 67 69 72 73 74 87 88 89 92 93 94 97 98 99 -[Single list, pbc off] atom 69: 38 39 43 44 48 49 63 64 68 73 74 88 89 93 94 98 99 -[Single list, pbc off] atom 70: 40 41 45 46 65 66 71 90 91 95 96 -[Single list, pbc off] atom 71: 40 41 42 45 46 47 65 66 67 70 72 90 91 92 95 96 97 -[Single list, pbc off] atom 72: 41 42 43 46 47 48 66 67 68 71 73 91 92 93 96 97 98 -[Single list, pbc off] atom 73: 42 43 44 47 48 49 67 68 69 72 74 92 93 94 97 98 99 -[Single list, pbc off] atom 74: 43 44 48 49 68 69 73 93 94 98 99 -[Single list, pbc off] atom 75: 50 51 55 56 76 80 81 100 101 105 106 -[Single list, pbc off] atom 76: 50 51 52 55 56 57 75 77 80 81 82 100 101 102 105 106 107 -[Single list, pbc off] atom 77: 51 52 53 56 57 58 76 78 81 82 83 101 102 103 106 107 108 -[Single list, pbc off] atom 78: 52 53 54 57 58 59 77 79 82 83 84 102 103 104 107 108 109 -[Single list, pbc off] atom 79: 53 54 58 59 78 83 84 103 104 108 109 -[Single list, pbc off] atom 80: 50 51 55 56 60 61 75 76 81 85 86 100 101 105 106 110 111 -[Single list, pbc off] atom 81: 50 51 52 55 56 57 60 61 62 75 76 77 80 82 85 86 87 100 101 102 105 106 107 110 111 112 -[Single list, pbc off] atom 82: 51 52 53 56 57 58 61 62 63 76 77 78 81 83 86 87 88 101 102 103 106 107 108 111 112 113 -[Single list, pbc off] atom 83: 52 53 54 57 58 59 62 63 64 77 78 79 82 84 87 88 89 102 103 104 107 108 109 112 113 114 -[Single list, pbc off] atom 84: 53 54 58 59 63 64 78 79 83 88 89 103 104 108 109 113 114 -[Single list, pbc off] atom 85: 55 56 60 61 65 66 80 81 86 90 91 105 106 110 111 115 116 -[Single list, pbc off] atom 86: 55 56 57 60 61 62 65 66 67 80 81 82 85 87 90 91 92 105 106 107 110 111 112 115 116 117 -[Single list, pbc off] atom 87: 56 57 58 61 62 63 66 67 68 81 82 83 86 88 91 92 93 106 107 108 111 112 113 116 117 118 -[Single list, pbc off] atom 88: 57 58 59 62 63 64 67 68 69 82 83 84 87 89 92 93 94 107 108 109 112 113 114 117 118 119 -[Single list, pbc off] atom 89: 58 59 63 64 68 69 83 84 88 93 94 108 109 113 114 118 119 -[Single list, pbc off] atom 90: 60 61 65 66 70 71 85 86 91 95 96 110 111 115 116 120 121 -[Single list, pbc off] atom 91: 60 61 62 65 66 67 70 71 72 85 86 87 90 92 95 96 97 110 111 112 115 116 117 120 121 122 -[Single list, pbc off] atom 92: 61 62 63 66 67 68 71 72 73 86 87 88 91 93 96 97 98 111 112 113 116 117 118 121 122 123 -[Single list, pbc off] atom 93: 62 63 64 67 68 69 72 73 74 87 88 89 92 94 97 98 99 112 113 114 117 118 119 122 123 124 -[Single list, pbc off] atom 94: 63 64 68 69 73 74 88 89 93 98 99 113 114 118 119 123 124 -[Single list, pbc off] atom 95: 65 66 70 71 90 91 96 115 116 120 121 -[Single list, pbc off] atom 96: 65 66 67 70 71 72 90 91 92 95 97 115 116 117 120 121 122 -[Single list, pbc off] atom 97: 66 67 68 71 72 73 91 92 93 96 98 116 117 118 121 122 123 -[Single list, pbc off] atom 98: 67 68 69 72 73 74 92 93 94 97 99 117 118 119 122 123 124 -[Single list, pbc off] atom 99: 68 69 73 74 93 94 98 118 119 123 124 -[Single list, pbc off] atom 100: 75 76 80 81 101 105 106 -[Single list, pbc off] atom 101: 75 76 77 80 81 82 100 102 105 106 107 -[Single list, pbc off] atom 102: 76 77 78 81 82 83 101 103 106 107 108 -[Single list, pbc off] atom 103: 77 78 79 82 83 84 102 104 107 108 109 -[Single list, pbc off] atom 104: 78 79 83 84 103 108 109 -[Single list, pbc off] atom 105: 75 76 80 81 85 86 100 101 106 110 111 -[Single list, pbc off] atom 106: 75 76 77 80 81 82 85 86 87 100 101 102 105 107 110 111 112 -[Single list, pbc off] atom 107: 76 77 78 81 82 83 86 87 88 101 102 103 106 108 111 112 113 -[Single list, pbc off] atom 108: 77 78 79 82 83 84 87 88 89 102 103 104 107 109 112 113 114 -[Single list, pbc off] atom 109: 78 79 83 84 88 89 103 104 108 113 114 -[Single list, pbc off] atom 110: 80 81 85 86 90 91 105 106 111 115 116 -[Single list, pbc off] atom 111: 80 81 82 85 86 87 90 91 92 105 106 107 110 112 115 116 117 -[Single list, pbc off] atom 112: 81 82 83 86 87 88 91 92 93 106 107 108 111 113 116 117 118 -[Single list, pbc off] atom 113: 82 83 84 87 88 89 92 93 94 107 108 109 112 114 117 118 119 -[Single list, pbc off] atom 114: 83 84 88 89 93 94 108 109 113 118 119 -[Single list, pbc off] atom 115: 85 86 90 91 95 96 110 111 116 120 121 -[Single list, pbc off] atom 116: 85 86 87 90 91 92 95 96 97 110 111 112 115 117 120 121 122 -[Single list, pbc off] atom 117: 86 87 88 91 92 93 96 97 98 111 112 113 116 118 121 122 123 -[Single list, pbc off] atom 118: 87 88 89 92 93 94 97 98 99 112 113 114 117 119 122 123 124 -[Single list, pbc off] atom 119: 88 89 93 94 98 99 113 114 118 123 124 -[Single list, pbc off] atom 120: 90 91 95 96 115 116 121 -[Single list, pbc off] atom 121: 90 91 92 95 96 97 115 116 117 120 122 -[Single list, pbc off] atom 122: 91 92 93 96 97 98 116 117 118 121 123 -[Single list, pbc off] atom 123: 92 93 94 97 98 99 117 118 119 122 124 -[Single list, pbc off] atom 124: 93 94 98 99 118 119 123 -[Single list, pbc on] atom 0: 1 4 5 6 9 20 21 24 25 26 29 30 31 34 45 46 49 100 101 104 105 106 109 120 121 124 -[Single list, pbc on] atom 1: 0 2 5 6 7 20 21 22 25 26 27 30 31 32 45 46 47 100 101 102 105 106 107 120 121 122 -[Single list, pbc on] atom 2: 1 3 6 7 8 21 22 23 26 27 28 31 32 33 46 47 48 101 102 103 106 107 108 121 122 123 -[Single list, pbc on] atom 3: 2 4 7 8 9 22 23 24 27 28 29 32 33 34 47 48 49 102 103 104 107 108 109 122 123 124 -[Single list, pbc on] atom 4: 0 3 5 8 9 20 23 24 25 28 29 30 33 34 45 48 49 100 103 104 105 108 109 120 123 124 -[Single list, pbc on] atom 5: 0 1 4 6 9 10 11 14 25 26 29 30 31 34 35 36 39 100 101 104 105 106 109 110 111 114 -[Single list, pbc on] atom 6: 0 1 2 5 7 10 11 12 25 26 27 30 31 32 35 36 37 100 101 102 105 106 107 110 111 112 -[Single list, pbc on] atom 7: 1 2 3 6 8 11 12 13 26 27 28 31 32 33 36 37 38 101 102 103 106 107 108 111 112 113 -[Single list, pbc on] atom 8: 2 3 4 7 9 12 13 14 27 28 29 32 33 34 37 38 39 102 103 104 107 108 109 112 113 114 -[Single list, pbc on] atom 9: 0 3 4 5 8 10 13 14 25 28 29 30 33 34 35 38 39 100 103 104 105 108 109 110 113 114 -[Single list, pbc on] atom 10: 5 6 9 11 14 15 16 19 30 31 34 35 36 39 40 41 44 105 106 109 110 111 114 115 116 119 -[Single list, pbc on] atom 11: 5 6 7 10 12 15 16 17 30 31 32 35 36 37 40 41 42 105 106 107 110 111 112 115 116 117 -[Single list, pbc on] atom 12: 6 7 8 11 13 16 17 18 31 32 33 36 37 38 41 42 43 106 107 108 111 112 113 116 117 118 -[Single list, pbc on] atom 13: 7 8 9 12 14 17 18 19 32 33 34 37 38 39 42 43 44 107 108 109 112 113 114 117 118 119 -[Single list, pbc on] atom 14: 5 8 9 10 13 15 18 19 30 33 34 35 38 39 40 43 44 105 108 109 110 113 114 115 118 119 -[Single list, pbc on] atom 15: 10 11 14 16 19 20 21 24 35 36 39 40 41 44 45 46 49 110 111 114 115 116 119 120 121 124 -[Single list, pbc on] atom 16: 10 11 12 15 17 20 21 22 35 36 37 40 41 42 45 46 47 110 111 112 115 116 117 120 121 122 -[Single list, pbc on] atom 17: 11 12 13 16 18 21 22 23 36 37 38 41 42 43 46 47 48 111 112 113 116 117 118 121 122 123 -[Single list, pbc on] atom 18: 12 13 14 17 19 22 23 24 37 38 39 42 43 44 47 48 49 112 113 114 117 118 119 122 123 124 -[Single list, pbc on] atom 19: 10 13 14 15 18 20 23 24 35 38 39 40 43 44 45 48 49 110 113 114 115 118 119 120 123 124 -[Single list, pbc on] atom 20: 0 1 4 15 16 19 21 24 25 26 29 40 41 44 45 46 49 100 101 104 115 116 119 120 121 124 -[Single list, pbc on] atom 21: 0 1 2 15 16 17 20 22 25 26 27 40 41 42 45 46 47 100 101 102 115 116 117 120 121 122 -[Single list, pbc on] atom 22: 1 2 3 16 17 18 21 23 26 27 28 41 42 43 46 47 48 101 102 103 116 117 118 121 122 123 -[Single list, pbc on] atom 23: 2 3 4 17 18 19 22 24 27 28 29 42 43 44 47 48 49 102 103 104 117 118 119 122 123 124 -[Single list, pbc on] atom 24: 0 3 4 15 18 19 20 23 25 28 29 40 43 44 45 48 49 100 103 104 115 118 119 120 123 124 -[Single list, pbc on] atom 25: 0 1 4 5 6 9 20 21 24 26 29 30 31 34 45 46 49 50 51 54 55 56 59 70 71 74 -[Single list, pbc on] atom 26: 0 1 2 5 6 7 20 21 22 25 27 30 31 32 45 46 47 50 51 52 55 56 57 70 71 72 -[Single list, pbc on] atom 27: 1 2 3 6 7 8 21 22 23 26 28 31 32 33 46 47 48 51 52 53 56 57 58 71 72 73 -[Single list, pbc on] atom 28: 2 3 4 7 8 9 22 23 24 27 29 32 33 34 47 48 49 52 53 54 57 58 59 72 73 74 -[Single list, pbc on] atom 29: 0 3 4 5 8 9 20 23 24 25 28 30 33 34 45 48 49 50 53 54 55 58 59 70 73 74 -[Single list, pbc on] atom 30: 0 1 4 5 6 9 10 11 14 25 26 29 31 34 35 36 39 50 51 54 55 56 59 60 61 64 -[Single list, pbc on] atom 31: 0 1 2 5 6 7 10 11 12 25 26 27 30 32 35 36 37 50 51 52 55 56 57 60 61 62 -[Single list, pbc on] atom 32: 1 2 3 6 7 8 11 12 13 26 27 28 31 33 36 37 38 51 52 53 56 57 58 61 62 63 -[Single list, pbc on] atom 33: 2 3 4 7 8 9 12 13 14 27 28 29 32 34 37 38 39 52 53 54 57 58 59 62 63 64 -[Single list, pbc on] atom 34: 0 3 4 5 8 9 10 13 14 25 28 29 30 33 35 38 39 50 53 54 55 58 59 60 63 64 -[Single list, pbc on] atom 35: 5 6 9 10 11 14 15 16 19 30 31 34 36 39 40 41 44 55 56 59 60 61 64 65 66 69 -[Single list, pbc on] atom 36: 5 6 7 10 11 12 15 16 17 30 31 32 35 37 40 41 42 55 56 57 60 61 62 65 66 67 -[Single list, pbc on] atom 37: 6 7 8 11 12 13 16 17 18 31 32 33 36 38 41 42 43 56 57 58 61 62 63 66 67 68 -[Single list, pbc on] atom 38: 7 8 9 12 13 14 17 18 19 32 33 34 37 39 42 43 44 57 58 59 62 63 64 67 68 69 -[Single list, pbc on] atom 39: 5 8 9 10 13 14 15 18 19 30 33 34 35 38 40 43 44 55 58 59 60 63 64 65 68 69 -[Single list, pbc on] atom 40: 10 11 14 15 16 19 20 21 24 35 36 39 41 44 45 46 49 60 61 64 65 66 69 70 71 74 -[Single list, pbc on] atom 41: 10 11 12 15 16 17 20 21 22 35 36 37 40 42 45 46 47 60 61 62 65 66 67 70 71 72 -[Single list, pbc on] atom 42: 11 12 13 16 17 18 21 22 23 36 37 38 41 43 46 47 48 61 62 63 66 67 68 71 72 73 -[Single list, pbc on] atom 43: 12 13 14 17 18 19 22 23 24 37 38 39 42 44 47 48 49 62 63 64 67 68 69 72 73 74 -[Single list, pbc on] atom 44: 10 13 14 15 18 19 20 23 24 35 38 39 40 43 45 48 49 60 63 64 65 68 69 70 73 74 -[Single list, pbc on] atom 45: 0 1 4 15 16 19 20 21 24 25 26 29 40 41 44 46 49 50 51 54 65 66 69 70 71 74 -[Single list, pbc on] atom 46: 0 1 2 15 16 17 20 21 22 25 26 27 40 41 42 45 47 50 51 52 65 66 67 70 71 72 -[Single list, pbc on] atom 47: 1 2 3 16 17 18 21 22 23 26 27 28 41 42 43 46 48 51 52 53 66 67 68 71 72 73 -[Single list, pbc on] atom 48: 2 3 4 17 18 19 22 23 24 27 28 29 42 43 44 47 49 52 53 54 67 68 69 72 73 74 -[Single list, pbc on] atom 49: 0 3 4 15 18 19 20 23 24 25 28 29 40 43 44 45 48 50 53 54 65 68 69 70 73 74 -[Single list, pbc on] atom 50: 25 26 29 30 31 34 45 46 49 51 54 55 56 59 70 71 74 75 76 79 80 81 84 95 96 99 -[Single list, pbc on] atom 51: 25 26 27 30 31 32 45 46 47 50 52 55 56 57 70 71 72 75 76 77 80 81 82 95 96 97 -[Single list, pbc on] atom 52: 26 27 28 31 32 33 46 47 48 51 53 56 57 58 71 72 73 76 77 78 81 82 83 96 97 98 -[Single list, pbc on] atom 53: 27 28 29 32 33 34 47 48 49 52 54 57 58 59 72 73 74 77 78 79 82 83 84 97 98 99 -[Single list, pbc on] atom 54: 25 28 29 30 33 34 45 48 49 50 53 55 58 59 70 73 74 75 78 79 80 83 84 95 98 99 -[Single list, pbc on] atom 55: 25 26 29 30 31 34 35 36 39 50 51 54 56 59 60 61 64 75 76 79 80 81 84 85 86 89 -[Single list, pbc on] atom 56: 25 26 27 30 31 32 35 36 37 50 51 52 55 57 60 61 62 75 76 77 80 81 82 85 86 87 -[Single list, pbc on] atom 57: 26 27 28 31 32 33 36 37 38 51 52 53 56 58 61 62 63 76 77 78 81 82 83 86 87 88 -[Single list, pbc on] atom 58: 27 28 29 32 33 34 37 38 39 52 53 54 57 59 62 63 64 77 78 79 82 83 84 87 88 89 -[Single list, pbc on] atom 59: 25 28 29 30 33 34 35 38 39 50 53 54 55 58 60 63 64 75 78 79 80 83 84 85 88 89 -[Single list, pbc on] atom 60: 30 31 34 35 36 39 40 41 44 55 56 59 61 64 65 66 69 80 81 84 85 86 89 90 91 94 -[Single list, pbc on] atom 61: 30 31 32 35 36 37 40 41 42 55 56 57 60 62 65 66 67 80 81 82 85 86 87 90 91 92 -[Single list, pbc on] atom 62: 31 32 33 36 37 38 41 42 43 56 57 58 61 63 66 67 68 81 82 83 86 87 88 91 92 93 -[Single list, pbc on] atom 63: 32 33 34 37 38 39 42 43 44 57 58 59 62 64 67 68 69 82 83 84 87 88 89 92 93 94 -[Single list, pbc on] atom 64: 30 33 34 35 38 39 40 43 44 55 58 59 60 63 65 68 69 80 83 84 85 88 89 90 93 94 -[Single list, pbc on] atom 65: 35 36 39 40 41 44 45 46 49 60 61 64 66 69 70 71 74 85 86 89 90 91 94 95 96 99 -[Single list, pbc on] atom 66: 35 36 37 40 41 42 45 46 47 60 61 62 65 67 70 71 72 85 86 87 90 91 92 95 96 97 -[Single list, pbc on] atom 67: 36 37 38 41 42 43 46 47 48 61 62 63 66 68 71 72 73 86 87 88 91 92 93 96 97 98 -[Single list, pbc on] atom 68: 37 38 39 42 43 44 47 48 49 62 63 64 67 69 72 73 74 87 88 89 92 93 94 97 98 99 -[Single list, pbc on] atom 69: 35 38 39 40 43 44 45 48 49 60 63 64 65 68 70 73 74 85 88 89 90 93 94 95 98 99 -[Single list, pbc on] atom 70: 25 26 29 40 41 44 45 46 49 50 51 54 65 66 69 71 74 75 76 79 90 91 94 95 96 99 -[Single list, pbc on] atom 71: 25 26 27 40 41 42 45 46 47 50 51 52 65 66 67 70 72 75 76 77 90 91 92 95 96 97 -[Single list, pbc on] atom 72: 26 27 28 41 42 43 46 47 48 51 52 53 66 67 68 71 73 76 77 78 91 92 93 96 97 98 -[Single list, pbc on] atom 73: 27 28 29 42 43 44 47 48 49 52 53 54 67 68 69 72 74 77 78 79 92 93 94 97 98 99 -[Single list, pbc on] atom 74: 25 28 29 40 43 44 45 48 49 50 53 54 65 68 69 70 73 75 78 79 90 93 94 95 98 99 -[Single list, pbc on] atom 75: 50 51 54 55 56 59 70 71 74 76 79 80 81 84 95 96 99 100 101 104 105 106 109 120 121 124 -[Single list, pbc on] atom 76: 50 51 52 55 56 57 70 71 72 75 77 80 81 82 95 96 97 100 101 102 105 106 107 120 121 122 -[Single list, pbc on] atom 77: 51 52 53 56 57 58 71 72 73 76 78 81 82 83 96 97 98 101 102 103 106 107 108 121 122 123 -[Single list, pbc on] atom 78: 52 53 54 57 58 59 72 73 74 77 79 82 83 84 97 98 99 102 103 104 107 108 109 122 123 124 -[Single list, pbc on] atom 79: 50 53 54 55 58 59 70 73 74 75 78 80 83 84 95 98 99 100 103 104 105 108 109 120 123 124 -[Single list, pbc on] atom 80: 50 51 54 55 56 59 60 61 64 75 76 79 81 84 85 86 89 100 101 104 105 106 109 110 111 114 -[Single list, pbc on] atom 81: 50 51 52 55 56 57 60 61 62 75 76 77 80 82 85 86 87 100 101 102 105 106 107 110 111 112 -[Single list, pbc on] atom 82: 51 52 53 56 57 58 61 62 63 76 77 78 81 83 86 87 88 101 102 103 106 107 108 111 112 113 -[Single list, pbc on] atom 83: 52 53 54 57 58 59 62 63 64 77 78 79 82 84 87 88 89 102 103 104 107 108 109 112 113 114 -[Single list, pbc on] atom 84: 50 53 54 55 58 59 60 63 64 75 78 79 80 83 85 88 89 100 103 104 105 108 109 110 113 114 -[Single list, pbc on] atom 85: 55 56 59 60 61 64 65 66 69 80 81 84 86 89 90 91 94 105 106 109 110 111 114 115 116 119 -[Single list, pbc on] atom 86: 55 56 57 60 61 62 65 66 67 80 81 82 85 87 90 91 92 105 106 107 110 111 112 115 116 117 -[Single list, pbc on] atom 87: 56 57 58 61 62 63 66 67 68 81 82 83 86 88 91 92 93 106 107 108 111 112 113 116 117 118 -[Single list, pbc on] atom 88: 57 58 59 62 63 64 67 68 69 82 83 84 87 89 92 93 94 107 108 109 112 113 114 117 118 119 -[Single list, pbc on] atom 89: 55 58 59 60 63 64 65 68 69 80 83 84 85 88 90 93 94 105 108 109 110 113 114 115 118 119 -[Single list, pbc on] atom 90: 60 61 64 65 66 69 70 71 74 85 86 89 91 94 95 96 99 110 111 114 115 116 119 120 121 124 -[Single list, pbc on] atom 91: 60 61 62 65 66 67 70 71 72 85 86 87 90 92 95 96 97 110 111 112 115 116 117 120 121 122 -[Single list, pbc on] atom 92: 61 62 63 66 67 68 71 72 73 86 87 88 91 93 96 97 98 111 112 113 116 117 118 121 122 123 -[Single list, pbc on] atom 93: 62 63 64 67 68 69 72 73 74 87 88 89 92 94 97 98 99 112 113 114 117 118 119 122 123 124 -[Single list, pbc on] atom 94: 60 63 64 65 68 69 70 73 74 85 88 89 90 93 95 98 99 110 113 114 115 118 119 120 123 124 -[Single list, pbc on] atom 95: 50 51 54 65 66 69 70 71 74 75 76 79 90 91 94 96 99 100 101 104 115 116 119 120 121 124 -[Single list, pbc on] atom 96: 50 51 52 65 66 67 70 71 72 75 76 77 90 91 92 95 97 100 101 102 115 116 117 120 121 122 -[Single list, pbc on] atom 97: 51 52 53 66 67 68 71 72 73 76 77 78 91 92 93 96 98 101 102 103 116 117 118 121 122 123 -[Single list, pbc on] atom 98: 52 53 54 67 68 69 72 73 74 77 78 79 92 93 94 97 99 102 103 104 117 118 119 122 123 124 -[Single list, pbc on] atom 99: 50 53 54 65 68 69 70 73 74 75 78 79 90 93 94 95 98 100 103 104 115 118 119 120 123 124 -[Single list, pbc on] atom 100: 0 1 4 5 6 9 20 21 24 75 76 79 80 81 84 95 96 99 101 104 105 106 109 120 121 124 -[Single list, pbc on] atom 101: 0 1 2 5 6 7 20 21 22 75 76 77 80 81 82 95 96 97 100 102 105 106 107 120 121 122 -[Single list, pbc on] atom 102: 1 2 3 6 7 8 21 22 23 76 77 78 81 82 83 96 97 98 101 103 106 107 108 121 122 123 -[Single list, pbc on] atom 103: 2 3 4 7 8 9 22 23 24 77 78 79 82 83 84 97 98 99 102 104 107 108 109 122 123 124 -[Single list, pbc on] atom 104: 0 3 4 5 8 9 20 23 24 75 78 79 80 83 84 95 98 99 100 103 105 108 109 120 123 124 -[Single list, pbc on] atom 105: 0 1 4 5 6 9 10 11 14 75 76 79 80 81 84 85 86 89 100 101 104 106 109 110 111 114 -[Single list, pbc on] atom 106: 0 1 2 5 6 7 10 11 12 75 76 77 80 81 82 85 86 87 100 101 102 105 107 110 111 112 -[Single list, pbc on] atom 107: 1 2 3 6 7 8 11 12 13 76 77 78 81 82 83 86 87 88 101 102 103 106 108 111 112 113 -[Single list, pbc on] atom 108: 2 3 4 7 8 9 12 13 14 77 78 79 82 83 84 87 88 89 102 103 104 107 109 112 113 114 -[Single list, pbc on] atom 109: 0 3 4 5 8 9 10 13 14 75 78 79 80 83 84 85 88 89 100 103 104 105 108 110 113 114 -[Single list, pbc on] atom 110: 5 6 9 10 11 14 15 16 19 80 81 84 85 86 89 90 91 94 105 106 109 111 114 115 116 119 -[Single list, pbc on] atom 111: 5 6 7 10 11 12 15 16 17 80 81 82 85 86 87 90 91 92 105 106 107 110 112 115 116 117 -[Single list, pbc on] atom 112: 6 7 8 11 12 13 16 17 18 81 82 83 86 87 88 91 92 93 106 107 108 111 113 116 117 118 -[Single list, pbc on] atom 113: 7 8 9 12 13 14 17 18 19 82 83 84 87 88 89 92 93 94 107 108 109 112 114 117 118 119 -[Single list, pbc on] atom 114: 5 8 9 10 13 14 15 18 19 80 83 84 85 88 89 90 93 94 105 108 109 110 113 115 118 119 -[Single list, pbc on] atom 115: 10 11 14 15 16 19 20 21 24 85 86 89 90 91 94 95 96 99 110 111 114 116 119 120 121 124 -[Single list, pbc on] atom 116: 10 11 12 15 16 17 20 21 22 85 86 87 90 91 92 95 96 97 110 111 112 115 117 120 121 122 -[Single list, pbc on] atom 117: 11 12 13 16 17 18 21 22 23 86 87 88 91 92 93 96 97 98 111 112 113 116 118 121 122 123 -[Single list, pbc on] atom 118: 12 13 14 17 18 19 22 23 24 87 88 89 92 93 94 97 98 99 112 113 114 117 119 122 123 124 -[Single list, pbc on] atom 119: 10 13 14 15 18 19 20 23 24 85 88 89 90 93 94 95 98 99 110 113 114 115 118 120 123 124 -[Single list, pbc on] atom 120: 0 1 4 15 16 19 20 21 24 75 76 79 90 91 94 95 96 99 100 101 104 115 116 119 121 124 -[Single list, pbc on] atom 121: 0 1 2 15 16 17 20 21 22 75 76 77 90 91 92 95 96 97 100 101 102 115 116 117 120 122 -[Single list, pbc on] atom 122: 1 2 3 16 17 18 21 22 23 76 77 78 91 92 93 96 97 98 101 102 103 116 117 118 121 123 -[Single list, pbc on] atom 123: 2 3 4 17 18 19 22 23 24 77 78 79 92 93 94 97 98 99 102 103 104 117 118 119 122 124 -[Single list, pbc on] atom 124: 0 3 4 15 18 19 20 23 24 75 78 79 90 93 94 95 98 99 100 103 104 115 118 119 120 123 -[Two lists, pbc off] atom 0: 1 5 25 31 -[Two lists, pbc off] atom 2: 1 3 7 27 31 33 -[Two lists, pbc off] atom 4: 3 9 29 33 -[Two lists, pbc off] atom 6: 1 5 7 11 25 27 31 35 37 -[Two lists, pbc off] atom 8: 3 7 9 13 27 29 33 37 39 -[Two lists, pbc off] atom 10: 5 11 15 31 35 41 -[Two lists, pbc off] atom 12: 7 11 13 17 31 33 37 41 43 -[Two lists, pbc off] atom 14: 9 13 19 33 39 43 -[Two lists, pbc off] atom 16: 11 15 17 21 35 37 41 45 47 -[Two lists, pbc off] atom 18: 13 17 19 23 37 39 43 47 49 -[Two lists, pbc off] atom 20: 15 21 41 45 -[Two lists, pbc off] atom 22: 17 21 23 41 43 47 -[Two lists, pbc off] atom 24: 19 23 43 49 -[Two lists, pbc off] atom 26: 1 5 7 25 27 31 51 55 57 -[Two lists, pbc off] atom 28: 3 7 9 27 29 33 53 57 59 -[Two lists, pbc off] atom 30: 1 5 11 25 31 35 51 55 61 -[Two lists, pbc off] atom 32: 1 3 7 11 13 27 31 33 37 51 53 57 61 63 -[Two lists, pbc off] atom 34: 3 9 13 29 33 39 53 59 63 -[Two lists, pbc off] atom 36: 5 7 11 15 17 31 35 37 41 55 57 61 65 67 -[Two lists, pbc off] atom 38: 7 9 13 17 19 33 37 39 43 57 59 63 67 69 -[Two lists, pbc off] atom 40: 11 15 21 35 41 45 61 65 71 -[Two lists, pbc off] atom 42: 11 13 17 21 23 37 41 43 47 61 63 67 71 73 -[Two lists, pbc off] atom 44: 13 19 23 39 43 49 63 69 73 -[Two lists, pbc off] atom 46: 15 17 21 41 45 47 65 67 71 -[Two lists, pbc off] atom 48: 17 19 23 43 47 49 67 69 73 -[Two lists, pbc off] atom 50: 25 31 51 55 75 81 -[Two lists, pbc off] atom 52: 27 31 33 51 53 57 77 81 83 -[Two lists, pbc off] atom 54: 29 33 53 59 79 83 -[Two lists, pbc off] atom 56: 25 27 31 35 37 51 55 57 61 75 77 81 85 87 -[Two lists, pbc off] atom 58: 27 29 33 37 39 53 57 59 63 77 79 83 87 89 -[Two lists, pbc off] atom 60: 31 35 41 55 61 65 81 85 91 -[Two lists, pbc off] atom 62: 31 33 37 41 43 57 61 63 67 81 83 87 91 93 -[Two lists, pbc off] atom 64: 33 39 43 59 63 69 83 89 93 -[Two lists, pbc off] atom 66: 35 37 41 45 47 61 65 67 71 85 87 91 95 97 -[Two lists, pbc off] atom 68: 37 39 43 47 49 63 67 69 73 87 89 93 97 99 -[Two lists, pbc off] atom 70: 41 45 65 71 91 95 -[Two lists, pbc off] atom 72: 41 43 47 67 71 73 91 93 97 -[Two lists, pbc off] atom 74: 43 49 69 73 93 99 -[Two lists, pbc off] atom 76: 51 55 57 75 77 81 101 105 107 -[Two lists, pbc off] atom 78: 53 57 59 77 79 83 103 107 109 -[Two lists, pbc off] atom 80: 51 55 61 75 81 85 101 105 111 -[Two lists, pbc off] atom 82: 51 53 57 61 63 77 81 83 87 101 103 107 111 113 -[Two lists, pbc off] atom 84: 53 59 63 79 83 89 103 109 113 -[Two lists, pbc off] atom 86: 55 57 61 65 67 81 85 87 91 105 107 111 115 117 -[Two lists, pbc off] atom 88: 57 59 63 67 69 83 87 89 93 107 109 113 117 119 -[Two lists, pbc off] atom 90: 61 65 71 85 91 95 111 115 121 -[Two lists, pbc off] atom 92: 61 63 67 71 73 87 91 93 97 111 113 117 121 123 -[Two lists, pbc off] atom 94: 63 69 73 89 93 99 113 119 123 -[Two lists, pbc off] atom 96: 65 67 71 91 95 97 115 117 121 -[Two lists, pbc off] atom 98: 67 69 73 93 97 99 117 119 123 -[Two lists, pbc off] atom 100: 75 81 101 105 -[Two lists, pbc off] atom 102: 77 81 83 101 103 107 -[Two lists, pbc off] atom 104: 79 83 103 109 -[Two lists, pbc off] atom 106: 75 77 81 85 87 101 105 107 111 -[Two lists, pbc off] atom 108: 77 79 83 87 89 103 107 109 113 -[Two lists, pbc off] atom 110: 81 85 91 105 111 115 -[Two lists, pbc off] atom 112: 81 83 87 91 93 107 111 113 117 -[Two lists, pbc off] atom 114: 83 89 93 109 113 119 -[Two lists, pbc off] atom 116: 85 87 91 95 97 111 115 117 121 -[Two lists, pbc off] atom 118: 87 89 93 97 99 113 117 119 123 -[Two lists, pbc off] atom 120: 91 95 115 121 -[Two lists, pbc off] atom 122: 91 93 97 117 121 123 -[Two lists, pbc off] atom 1: 0 2 6 26 30 32 -[Two lists, pbc off] atom 3: 2 4 8 28 32 34 -[Two lists, pbc off] atom 5: 0 6 10 26 30 36 -[Two lists, pbc off] atom 7: 2 6 8 12 26 28 32 36 38 -[Two lists, pbc off] atom 9: 4 8 14 28 34 38 -[Two lists, pbc off] atom 11: 6 10 12 16 30 32 36 40 42 -[Two lists, pbc off] atom 13: 8 12 14 18 32 34 38 42 44 -[Two lists, pbc off] atom 15: 10 16 20 36 40 46 -[Two lists, pbc off] atom 17: 12 16 18 22 36 38 42 46 48 -[Two lists, pbc off] atom 19: 14 18 24 38 44 48 -[Two lists, pbc off] atom 21: 16 20 22 40 42 46 -[Two lists, pbc off] atom 23: 18 22 24 42 44 48 -[Two lists, pbc off] atom 25: 0 6 26 30 50 56 -[Two lists, pbc off] atom 27: 2 6 8 26 28 32 52 56 58 -[Two lists, pbc off] atom 29: 4 8 28 34 54 58 -[Two lists, pbc off] atom 31: 0 2 6 10 12 26 30 32 36 50 52 56 60 62 -[Two lists, pbc off] atom 33: 2 4 8 12 14 28 32 34 38 52 54 58 62 64 -[Two lists, pbc off] atom 35: 6 10 16 30 36 40 56 60 66 -[Two lists, pbc off] atom 37: 6 8 12 16 18 32 36 38 42 56 58 62 66 68 -[Two lists, pbc off] atom 39: 8 14 18 34 38 44 58 64 68 -[Two lists, pbc off] atom 41: 10 12 16 20 22 36 40 42 46 60 62 66 70 72 -[Two lists, pbc off] atom 43: 12 14 18 22 24 38 42 44 48 62 64 68 72 74 -[Two lists, pbc off] atom 45: 16 20 40 46 66 70 -[Two lists, pbc off] atom 47: 16 18 22 42 46 48 66 68 72 -[Two lists, pbc off] atom 49: 18 24 44 48 68 74 -[Two lists, pbc off] atom 51: 26 30 32 50 52 56 76 80 82 -[Two lists, pbc off] atom 53: 28 32 34 52 54 58 78 82 84 -[Two lists, pbc off] atom 55: 26 30 36 50 56 60 76 80 86 -[Two lists, pbc off] atom 57: 26 28 32 36 38 52 56 58 62 76 78 82 86 88 -[Two lists, pbc off] atom 59: 28 34 38 54 58 64 78 84 88 -[Two lists, pbc off] atom 61: 30 32 36 40 42 56 60 62 66 80 82 86 90 92 -[Two lists, pbc off] atom 63: 32 34 38 42 44 58 62 64 68 82 84 88 92 94 -[Two lists, pbc off] atom 65: 36 40 46 60 66 70 86 90 96 -[Two lists, pbc off] atom 67: 36 38 42 46 48 62 66 68 72 86 88 92 96 98 -[Two lists, pbc off] atom 69: 38 44 48 64 68 74 88 94 98 -[Two lists, pbc off] atom 71: 40 42 46 66 70 72 90 92 96 -[Two lists, pbc off] atom 73: 42 44 48 68 72 74 92 94 98 -[Two lists, pbc off] atom 75: 50 56 76 80 100 106 -[Two lists, pbc off] atom 77: 52 56 58 76 78 82 102 106 108 -[Two lists, pbc off] atom 79: 54 58 78 84 104 108 -[Two lists, pbc off] atom 81: 50 52 56 60 62 76 80 82 86 100 102 106 110 112 -[Two lists, pbc off] atom 83: 52 54 58 62 64 78 82 84 88 102 104 108 112 114 -[Two lists, pbc off] atom 85: 56 60 66 80 86 90 106 110 116 -[Two lists, pbc off] atom 87: 56 58 62 66 68 82 86 88 92 106 108 112 116 118 -[Two lists, pbc off] atom 89: 58 64 68 84 88 94 108 114 118 -[Two lists, pbc off] atom 91: 60 62 66 70 72 86 90 92 96 110 112 116 120 122 -[Two lists, pbc off] atom 93: 62 64 68 72 74 88 92 94 98 112 114 118 122 -[Two lists, pbc off] atom 95: 66 70 90 96 116 120 -[Two lists, pbc off] atom 97: 66 68 72 92 96 98 116 118 122 -[Two lists, pbc off] atom 99: 68 74 94 98 118 -[Two lists, pbc off] atom 101: 76 80 82 100 102 106 -[Two lists, pbc off] atom 103: 78 82 84 102 104 108 -[Two lists, pbc off] atom 105: 76 80 86 100 106 110 -[Two lists, pbc off] atom 107: 76 78 82 86 88 102 106 108 112 -[Two lists, pbc off] atom 109: 78 84 88 104 108 114 -[Two lists, pbc off] atom 111: 80 82 86 90 92 106 110 112 116 -[Two lists, pbc off] atom 113: 82 84 88 92 94 108 112 114 118 -[Two lists, pbc off] atom 115: 86 90 96 110 116 120 -[Two lists, pbc off] atom 117: 86 88 92 96 98 112 116 118 122 -[Two lists, pbc off] atom 119: 88 94 98 114 118 -[Two lists, pbc off] atom 121: 90 92 96 116 120 122 -[Two lists, pbc off] atom 123: 92 94 98 118 122 -[Two lists, pbc on] atom 0: 1 5 9 21 25 29 31 45 49 101 105 109 121 -[Two lists, pbc on] atom 2: 1 3 7 21 23 27 31 33 47 101 103 107 121 123 -[Two lists, pbc on] atom 4: 3 5 9 23 25 29 33 45 49 103 105 109 123 -[Two lists, pbc on] atom 6: 1 5 7 11 25 27 31 35 37 101 105 107 111 -[Two lists, pbc on] atom 8: 3 7 9 13 27 29 33 37 39 103 107 109 113 -[Two lists, pbc on] atom 10: 5 9 11 15 19 31 35 39 41 105 109 111 115 119 -[Two lists, pbc on] atom 12: 7 11 13 17 31 33 37 41 43 107 111 113 117 -[Two lists, pbc on] atom 14: 5 9 13 15 19 33 35 39 43 105 109 113 115 119 -[Two lists, pbc on] atom 16: 11 15 17 21 35 37 41 45 47 111 115 117 121 -[Two lists, pbc on] atom 18: 13 17 19 23 37 39 43 47 49 113 117 119 123 -[Two lists, pbc on] atom 20: 1 15 19 21 25 29 41 45 49 101 115 119 121 -[Two lists, pbc on] atom 22: 1 3 17 21 23 27 41 43 47 101 103 117 121 123 -[Two lists, pbc on] atom 24: 3 15 19 23 25 29 43 45 49 103 115 119 123 -[Two lists, pbc on] atom 26: 1 5 7 21 25 27 31 45 47 51 55 57 71 -[Two lists, pbc on] atom 28: 3 7 9 23 27 29 33 47 49 53 57 59 73 -[Two lists, pbc on] atom 30: 1 5 9 11 25 29 31 35 39 51 55 59 61 -[Two lists, pbc on] atom 32: 1 3 7 11 13 27 31 33 37 51 53 57 61 63 -[Two lists, pbc on] atom 34: 3 5 9 13 25 29 33 35 39 53 55 59 63 -[Two lists, pbc on] atom 36: 5 7 11 15 17 31 35 37 41 55 57 61 65 67 -[Two lists, pbc on] atom 38: 7 9 13 17 19 33 37 39 43 57 59 63 67 69 -[Two lists, pbc on] atom 40: 11 15 19 21 35 39 41 45 49 61 65 69 71 -[Two lists, pbc on] atom 42: 11 13 17 21 23 37 41 43 47 61 63 67 71 73 -[Two lists, pbc on] atom 44: 13 15 19 23 35 39 43 45 49 63 65 69 73 -[Two lists, pbc on] atom 46: 1 15 17 21 25 27 41 45 47 51 65 67 71 -[Two lists, pbc on] atom 48: 3 17 19 23 27 29 43 47 49 53 67 69 73 -[Two lists, pbc on] atom 50: 25 29 31 45 49 51 55 59 71 75 79 81 95 99 -[Two lists, pbc on] atom 52: 27 31 33 47 51 53 57 71 73 77 81 83 97 -[Two lists, pbc on] atom 54: 25 29 33 45 49 53 55 59 73 75 79 83 95 99 -[Two lists, pbc on] atom 56: 25 27 31 35 37 51 55 57 61 75 77 81 85 87 -[Two lists, pbc on] atom 58: 27 29 33 37 39 53 57 59 63 77 79 83 87 89 -[Two lists, pbc on] atom 60: 31 35 39 41 55 59 61 65 69 81 85 89 91 -[Two lists, pbc on] atom 62: 31 33 37 41 43 57 61 63 67 81 83 87 91 93 -[Two lists, pbc on] atom 64: 33 35 39 43 55 59 63 65 69 83 85 89 93 -[Two lists, pbc on] atom 66: 35 37 41 45 47 61 65 67 71 85 87 91 95 97 -[Two lists, pbc on] atom 68: 37 39 43 47 49 63 67 69 73 87 89 93 97 99 -[Two lists, pbc on] atom 70: 25 29 41 45 49 51 65 69 71 75 79 91 95 99 -[Two lists, pbc on] atom 72: 27 41 43 47 51 53 67 71 73 77 91 93 97 -[Two lists, pbc on] atom 74: 25 29 43 45 49 53 65 69 73 75 79 93 95 99 -[Two lists, pbc on] atom 76: 51 55 57 71 75 77 81 95 97 101 105 107 121 -[Two lists, pbc on] atom 78: 53 57 59 73 77 79 83 97 99 103 107 109 123 -[Two lists, pbc on] atom 80: 51 55 59 61 75 79 81 85 89 101 105 109 111 -[Two lists, pbc on] atom 82: 51 53 57 61 63 77 81 83 87 101 103 107 111 113 -[Two lists, pbc on] atom 84: 53 55 59 63 75 79 83 85 89 103 105 109 113 -[Two lists, pbc on] atom 86: 55 57 61 65 67 81 85 87 91 105 107 111 115 117 -[Two lists, pbc on] atom 88: 57 59 63 67 69 83 87 89 93 107 109 113 117 119 -[Two lists, pbc on] atom 90: 61 65 69 71 85 89 91 95 99 111 115 119 121 -[Two lists, pbc on] atom 92: 61 63 67 71 73 87 91 93 97 111 113 117 121 123 -[Two lists, pbc on] atom 94: 63 65 69 73 85 89 93 95 99 113 115 119 123 -[Two lists, pbc on] atom 96: 51 65 67 71 75 77 91 95 97 101 115 117 121 -[Two lists, pbc on] atom 98: 53 67 69 73 77 79 93 97 99 103 117 119 123 -[Two lists, pbc on] atom 100: 1 5 9 21 75 79 81 95 99 101 105 109 121 -[Two lists, pbc on] atom 102: 1 3 7 21 23 77 81 83 97 101 103 107 121 123 -[Two lists, pbc on] atom 104: 3 5 9 23 75 79 83 95 99 103 105 109 123 -[Two lists, pbc on] atom 106: 1 5 7 11 75 77 81 85 87 101 105 107 111 -[Two lists, pbc on] atom 108: 3 7 9 13 77 79 83 87 89 103 107 109 113 -[Two lists, pbc on] atom 110: 5 9 11 15 19 81 85 89 91 105 109 111 115 119 -[Two lists, pbc on] atom 112: 7 11 13 17 81 83 87 91 93 107 111 113 117 -[Two lists, pbc on] atom 114: 5 9 13 15 19 83 85 89 93 105 109 113 115 119 -[Two lists, pbc on] atom 116: 11 15 17 21 85 87 91 95 97 111 115 117 121 -[Two lists, pbc on] atom 118: 13 17 19 23 87 89 93 97 99 113 117 119 123 -[Two lists, pbc on] atom 120: 1 15 19 21 75 79 91 95 99 101 115 119 121 -[Two lists, pbc on] atom 122: 1 3 17 21 23 77 91 93 97 101 103 117 121 123 -[Two lists, pbc on] atom 1: 0 2 6 20 22 26 30 32 46 100 102 106 120 122 -[Two lists, pbc on] atom 3: 2 4 8 22 24 28 32 34 48 102 104 108 122 -[Two lists, pbc on] atom 5: 0 4 6 10 14 26 30 34 36 100 104 106 110 114 -[Two lists, pbc on] atom 7: 2 6 8 12 26 28 32 36 38 102 106 108 112 -[Two lists, pbc on] atom 9: 0 4 8 10 14 28 30 34 38 100 104 108 110 114 -[Two lists, pbc on] atom 11: 6 10 12 16 30 32 36 40 42 106 110 112 116 -[Two lists, pbc on] atom 13: 8 12 14 18 32 34 38 42 44 108 112 114 118 -[Two lists, pbc on] atom 15: 10 14 16 20 24 36 40 44 46 110 114 116 120 -[Two lists, pbc on] atom 17: 12 16 18 22 36 38 42 46 48 112 116 118 122 -[Two lists, pbc on] atom 19: 10 14 18 20 24 38 40 44 48 110 114 118 120 -[Two lists, pbc on] atom 21: 0 2 16 20 22 26 40 42 46 100 102 116 120 122 -[Two lists, pbc on] atom 23: 2 4 18 22 24 28 42 44 48 102 104 118 122 -[Two lists, pbc on] atom 25: 0 4 6 20 24 26 30 34 46 50 54 56 70 74 -[Two lists, pbc on] atom 27: 2 6 8 22 26 28 32 46 48 52 56 58 72 -[Two lists, pbc on] atom 29: 0 4 8 20 24 28 30 34 48 50 54 58 70 74 -[Two lists, pbc on] atom 31: 0 2 6 10 12 26 30 32 36 50 52 56 60 62 -[Two lists, pbc on] atom 33: 2 4 8 12 14 28 32 34 38 52 54 58 62 64 -[Two lists, pbc on] atom 35: 6 10 14 16 30 34 36 40 44 56 60 64 66 -[Two lists, pbc on] atom 37: 6 8 12 16 18 32 36 38 42 56 58 62 66 68 -[Two lists, pbc on] atom 39: 8 10 14 18 30 34 38 40 44 58 60 64 68 -[Two lists, pbc on] atom 41: 10 12 16 20 22 36 40 42 46 60 62 66 70 72 -[Two lists, pbc on] atom 43: 12 14 18 22 24 38 42 44 48 62 64 68 72 74 -[Two lists, pbc on] atom 45: 0 4 16 20 24 26 40 44 46 50 54 66 70 74 -[Two lists, pbc on] atom 47: 2 16 18 22 26 28 42 46 48 52 66 68 72 -[Two lists, pbc on] atom 49: 0 4 18 20 24 28 40 44 48 50 54 68 70 74 -[Two lists, pbc on] atom 51: 26 30 32 46 50 52 56 70 72 76 80 82 96 -[Two lists, pbc on] atom 53: 28 32 34 48 52 54 58 72 74 78 82 84 98 -[Two lists, pbc on] atom 55: 26 30 34 36 50 54 56 60 64 76 80 84 86 -[Two lists, pbc on] atom 57: 26 28 32 36 38 52 56 58 62 76 78 82 86 88 -[Two lists, pbc on] atom 59: 28 30 34 38 50 54 58 60 64 78 80 84 88 -[Two lists, pbc on] atom 61: 30 32 36 40 42 56 60 62 66 80 82 86 90 92 -[Two lists, pbc on] atom 63: 32 34 38 42 44 58 62 64 68 82 84 88 92 94 -[Two lists, pbc on] atom 65: 36 40 44 46 60 64 66 70 74 86 90 94 96 -[Two lists, pbc on] atom 67: 36 38 42 46 48 62 66 68 72 86 88 92 96 98 -[Two lists, pbc on] atom 69: 38 40 44 48 60 64 68 70 74 88 90 94 98 -[Two lists, pbc on] atom 71: 26 40 42 46 50 52 66 70 72 76 90 92 96 -[Two lists, pbc on] atom 73: 28 42 44 48 52 54 68 72 74 78 92 94 98 -[Two lists, pbc on] atom 75: 50 54 56 70 74 76 80 84 96 100 104 106 120 -[Two lists, pbc on] atom 77: 52 56 58 72 76 78 82 96 98 102 106 108 122 -[Two lists, pbc on] atom 79: 50 54 58 70 74 78 80 84 98 100 104 108 120 -[Two lists, pbc on] atom 81: 50 52 56 60 62 76 80 82 86 100 102 106 110 112 -[Two lists, pbc on] atom 83: 52 54 58 62 64 78 82 84 88 102 104 108 112 114 -[Two lists, pbc on] atom 85: 56 60 64 66 80 84 86 90 94 106 110 114 116 -[Two lists, pbc on] atom 87: 56 58 62 66 68 82 86 88 92 106 108 112 116 118 -[Two lists, pbc on] atom 89: 58 60 64 68 80 84 88 90 94 108 110 114 118 -[Two lists, pbc on] atom 91: 60 62 66 70 72 86 90 92 96 110 112 116 120 122 -[Two lists, pbc on] atom 93: 62 64 68 72 74 88 92 94 98 112 114 118 122 -[Two lists, pbc on] atom 95: 50 54 66 70 74 76 90 94 96 100 104 116 120 -[Two lists, pbc on] atom 97: 52 66 68 72 76 78 92 96 98 102 116 118 122 -[Two lists, pbc on] atom 99: 50 54 68 70 74 78 90 94 98 100 104 118 120 -[Two lists, pbc on] atom 101: 0 2 6 20 22 76 80 82 96 100 102 106 120 122 -[Two lists, pbc on] atom 103: 2 4 8 22 24 78 82 84 98 102 104 108 122 -[Two lists, pbc on] atom 105: 0 4 6 10 14 76 80 84 86 100 104 106 110 114 -[Two lists, pbc on] atom 107: 2 6 8 12 76 78 82 86 88 102 106 108 112 -[Two lists, pbc on] atom 109: 0 4 8 10 14 78 80 84 88 100 104 108 110 114 -[Two lists, pbc on] atom 111: 6 10 12 16 80 82 86 90 92 106 110 112 116 -[Two lists, pbc on] atom 113: 8 12 14 18 82 84 88 92 94 108 112 114 118 -[Two lists, pbc on] atom 115: 10 14 16 20 24 86 90 94 96 110 114 116 120 -[Two lists, pbc on] atom 117: 12 16 18 22 86 88 92 96 98 112 116 118 122 -[Two lists, pbc on] atom 119: 10 14 18 20 24 88 90 94 98 110 114 118 120 -[Two lists, pbc on] atom 121: 0 2 16 20 22 76 90 92 96 100 102 116 120 122 -[Two lists, pbc on] atom 123: 2 4 18 22 24 78 92 94 98 102 104 118 122 -[List of pairs, pbc off] atom 0: 1 -[List of pairs, pbc off] atom 2: 3 -[List of pairs, pbc off] atom 4: -[List of pairs, pbc off] atom 6: 7 -[List of pairs, pbc off] atom 8: 9 -[List of pairs, pbc off] atom 10: 11 -[List of pairs, pbc off] atom 12: 13 -[List of pairs, pbc off] atom 14: -[List of pairs, pbc off] atom 16: 17 -[List of pairs, pbc off] atom 18: 19 -[List of pairs, pbc off] atom 20: 21 -[List of pairs, pbc off] atom 22: 23 -[List of pairs, pbc off] atom 24: -[List of pairs, pbc off] atom 26: 27 -[List of pairs, pbc off] atom 28: 29 -[List of pairs, pbc off] atom 30: 31 -[List of pairs, pbc off] atom 32: 33 -[List of pairs, pbc off] atom 34: -[List of pairs, pbc off] atom 36: 37 -[List of pairs, pbc off] atom 38: 39 -[List of pairs, pbc off] atom 40: 41 -[List of pairs, pbc off] atom 42: 43 -[List of pairs, pbc off] atom 44: -[List of pairs, pbc off] atom 46: 47 -[List of pairs, pbc off] atom 48: 49 -[List of pairs, pbc off] atom 50: 51 -[List of pairs, pbc off] atom 52: 53 -[List of pairs, pbc off] atom 54: -[List of pairs, pbc off] atom 56: 57 -[List of pairs, pbc off] atom 58: 59 -[List of pairs, pbc off] atom 60: 61 -[List of pairs, pbc off] atom 62: 63 -[List of pairs, pbc off] atom 64: -[List of pairs, pbc off] atom 66: 67 -[List of pairs, pbc off] atom 68: 69 -[List of pairs, pbc off] atom 70: 71 -[List of pairs, pbc off] atom 72: 73 -[List of pairs, pbc off] atom 74: -[List of pairs, pbc off] atom 76: 77 -[List of pairs, pbc off] atom 78: 79 -[List of pairs, pbc off] atom 80: 81 -[List of pairs, pbc off] atom 82: 83 -[List of pairs, pbc off] atom 84: -[List of pairs, pbc off] atom 86: 87 -[List of pairs, pbc off] atom 88: 89 -[List of pairs, pbc off] atom 90: 91 -[List of pairs, pbc off] atom 92: 93 -[List of pairs, pbc off] atom 94: -[List of pairs, pbc off] atom 96: 97 -[List of pairs, pbc off] atom 98: 99 -[List of pairs, pbc off] atom 100: 101 -[List of pairs, pbc off] atom 102: 103 -[List of pairs, pbc off] atom 104: -[List of pairs, pbc off] atom 106: 107 -[List of pairs, pbc off] atom 108: 109 -[List of pairs, pbc off] atom 110: 111 -[List of pairs, pbc off] atom 112: 113 -[List of pairs, pbc off] atom 114: -[List of pairs, pbc off] atom 116: 117 -[List of pairs, pbc off] atom 118: 119 -[List of pairs, pbc off] atom 120: 121 -[List of pairs, pbc off] atom 122: 123 -[List of pairs, pbc off] atom 1: 0 -[List of pairs, pbc off] atom 3: 2 -[List of pairs, pbc off] atom 5: -[List of pairs, pbc off] atom 7: 6 -[List of pairs, pbc off] atom 9: 8 -[List of pairs, pbc off] atom 11: 10 -[List of pairs, pbc off] atom 13: 12 -[List of pairs, pbc off] atom 15: -[List of pairs, pbc off] atom 17: 16 -[List of pairs, pbc off] atom 19: 18 -[List of pairs, pbc off] atom 21: 20 -[List of pairs, pbc off] atom 23: 22 -[List of pairs, pbc off] atom 25: -[List of pairs, pbc off] atom 27: 26 -[List of pairs, pbc off] atom 29: 28 -[List of pairs, pbc off] atom 31: 30 -[List of pairs, pbc off] atom 33: 32 -[List of pairs, pbc off] atom 35: -[List of pairs, pbc off] atom 37: 36 -[List of pairs, pbc off] atom 39: 38 -[List of pairs, pbc off] atom 41: 40 -[List of pairs, pbc off] atom 43: 42 -[List of pairs, pbc off] atom 45: -[List of pairs, pbc off] atom 47: 46 -[List of pairs, pbc off] atom 49: 48 -[List of pairs, pbc off] atom 51: 50 -[List of pairs, pbc off] atom 53: 52 -[List of pairs, pbc off] atom 55: -[List of pairs, pbc off] atom 57: 56 -[List of pairs, pbc off] atom 59: 58 -[List of pairs, pbc off] atom 61: 60 -[List of pairs, pbc off] atom 63: 62 -[List of pairs, pbc off] atom 65: -[List of pairs, pbc off] atom 67: 66 -[List of pairs, pbc off] atom 69: 68 -[List of pairs, pbc off] atom 71: 70 -[List of pairs, pbc off] atom 73: 72 -[List of pairs, pbc off] atom 75: -[List of pairs, pbc off] atom 77: 76 -[List of pairs, pbc off] atom 79: 78 -[List of pairs, pbc off] atom 81: 80 -[List of pairs, pbc off] atom 83: 82 -[List of pairs, pbc off] atom 85: -[List of pairs, pbc off] atom 87: 86 -[List of pairs, pbc off] atom 89: 88 -[List of pairs, pbc off] atom 91: 90 -[List of pairs, pbc off] atom 93: 92 -[List of pairs, pbc off] atom 95: -[List of pairs, pbc off] atom 97: 96 -[List of pairs, pbc off] atom 99: 98 -[List of pairs, pbc off] atom 101: 100 -[List of pairs, pbc off] atom 103: 102 -[List of pairs, pbc off] atom 105: -[List of pairs, pbc off] atom 107: 106 -[List of pairs, pbc off] atom 109: 108 -[List of pairs, pbc off] atom 111: 110 -[List of pairs, pbc off] atom 113: 112 -[List of pairs, pbc off] atom 115: -[List of pairs, pbc off] atom 117: 116 -[List of pairs, pbc off] atom 119: 118 -[List of pairs, pbc off] atom 121: 120 -[List of pairs, pbc off] atom 123: 122 -[List of pairs, pbc on] atom 0: 1 -[List of pairs, pbc on] atom 2: 3 -[List of pairs, pbc on] atom 4: 5 -[List of pairs, pbc on] atom 6: 7 -[List of pairs, pbc on] atom 8: 9 -[List of pairs, pbc on] atom 10: 11 -[List of pairs, pbc on] atom 12: 13 -[List of pairs, pbc on] atom 14: 15 -[List of pairs, pbc on] atom 16: 17 -[List of pairs, pbc on] atom 18: 19 -[List of pairs, pbc on] atom 20: 21 -[List of pairs, pbc on] atom 22: 23 -[List of pairs, pbc on] atom 24: 25 -[List of pairs, pbc on] atom 26: 27 -[List of pairs, pbc on] atom 28: 29 -[List of pairs, pbc on] atom 30: 31 -[List of pairs, pbc on] atom 32: 33 -[List of pairs, pbc on] atom 34: 35 -[List of pairs, pbc on] atom 36: 37 -[List of pairs, pbc on] atom 38: 39 -[List of pairs, pbc on] atom 40: 41 -[List of pairs, pbc on] atom 42: 43 -[List of pairs, pbc on] atom 44: 45 -[List of pairs, pbc on] atom 46: 47 -[List of pairs, pbc on] atom 48: 49 -[List of pairs, pbc on] atom 50: 51 -[List of pairs, pbc on] atom 52: 53 -[List of pairs, pbc on] atom 54: 55 -[List of pairs, pbc on] atom 56: 57 -[List of pairs, pbc on] atom 58: 59 -[List of pairs, pbc on] atom 60: 61 -[List of pairs, pbc on] atom 62: 63 -[List of pairs, pbc on] atom 64: 65 -[List of pairs, pbc on] atom 66: 67 -[List of pairs, pbc on] atom 68: 69 -[List of pairs, pbc on] atom 70: 71 -[List of pairs, pbc on] atom 72: 73 -[List of pairs, pbc on] atom 74: 75 -[List of pairs, pbc on] atom 76: 77 -[List of pairs, pbc on] atom 78: 79 -[List of pairs, pbc on] atom 80: 81 -[List of pairs, pbc on] atom 82: 83 -[List of pairs, pbc on] atom 84: 85 -[List of pairs, pbc on] atom 86: 87 -[List of pairs, pbc on] atom 88: 89 -[List of pairs, pbc on] atom 90: 91 -[List of pairs, pbc on] atom 92: 93 -[List of pairs, pbc on] atom 94: 95 -[List of pairs, pbc on] atom 96: 97 -[List of pairs, pbc on] atom 98: 99 -[List of pairs, pbc on] atom 100: 101 -[List of pairs, pbc on] atom 102: 103 -[List of pairs, pbc on] atom 104: 105 -[List of pairs, pbc on] atom 106: 107 -[List of pairs, pbc on] atom 108: 109 -[List of pairs, pbc on] atom 110: 111 -[List of pairs, pbc on] atom 112: 113 -[List of pairs, pbc on] atom 114: 115 -[List of pairs, pbc on] atom 116: 117 -[List of pairs, pbc on] atom 118: 119 -[List of pairs, pbc on] atom 120: 121 -[List of pairs, pbc on] atom 122: 123 -[List of pairs, pbc on] atom 1: 0 -[List of pairs, pbc on] atom 3: 2 -[List of pairs, pbc on] atom 5: 4 -[List of pairs, pbc on] atom 7: 6 -[List of pairs, pbc on] atom 9: 8 -[List of pairs, pbc on] atom 11: 10 -[List of pairs, pbc on] atom 13: 12 -[List of pairs, pbc on] atom 15: 14 -[List of pairs, pbc on] atom 17: 16 -[List of pairs, pbc on] atom 19: 18 -[List of pairs, pbc on] atom 21: 20 -[List of pairs, pbc on] atom 23: 22 -[List of pairs, pbc on] atom 25: 24 -[List of pairs, pbc on] atom 27: 26 -[List of pairs, pbc on] atom 29: 28 -[List of pairs, pbc on] atom 31: 30 -[List of pairs, pbc on] atom 33: 32 -[List of pairs, pbc on] atom 35: 34 -[List of pairs, pbc on] atom 37: 36 -[List of pairs, pbc on] atom 39: 38 -[List of pairs, pbc on] atom 41: 40 -[List of pairs, pbc on] atom 43: 42 -[List of pairs, pbc on] atom 45: 44 -[List of pairs, pbc on] atom 47: 46 -[List of pairs, pbc on] atom 49: 48 -[List of pairs, pbc on] atom 51: 50 -[List of pairs, pbc on] atom 53: 52 -[List of pairs, pbc on] atom 55: 54 -[List of pairs, pbc on] atom 57: 56 -[List of pairs, pbc on] atom 59: 58 -[List of pairs, pbc on] atom 61: 60 -[List of pairs, pbc on] atom 63: 62 -[List of pairs, pbc on] atom 65: 64 -[List of pairs, pbc on] atom 67: 66 -[List of pairs, pbc on] atom 69: 68 -[List of pairs, pbc on] atom 71: 70 -[List of pairs, pbc on] atom 73: 72 -[List of pairs, pbc on] atom 75: 74 -[List of pairs, pbc on] atom 77: 76 -[List of pairs, pbc on] atom 79: 78 -[List of pairs, pbc on] atom 81: 80 -[List of pairs, pbc on] atom 83: 82 -[List of pairs, pbc on] atom 85: 84 -[List of pairs, pbc on] atom 87: 86 -[List of pairs, pbc on] atom 89: 88 -[List of pairs, pbc on] atom 91: 90 -[List of pairs, pbc on] atom 93: 92 -[List of pairs, pbc on] atom 95: 94 -[List of pairs, pbc on] atom 97: 96 -[List of pairs, pbc on] atom 99: 98 -[List of pairs, pbc on] atom 101: 100 -[List of pairs, pbc on] atom 103: 102 -[List of pairs, pbc on] atom 105: 104 -[List of pairs, pbc on] atom 107: 106 -[List of pairs, pbc on] atom 109: 108 -[List of pairs, pbc on] atom 111: 110 -[List of pairs, pbc on] atom 113: 112 -[List of pairs, pbc on] atom 115: 114 -[List of pairs, pbc on] atom 117: 116 -[List of pairs, pbc on] atom 119: 118 -[List of pairs, pbc on] atom 121: 120 -[List of pairs, pbc on] atom 123: 122 diff --git a/regtest/tools/rt-NeigbourlistInitialization/config b/regtest/tools/rt-NeigbourlistInitialization/config deleted file mode 100644 index df1f95bf3e..0000000000 --- a/regtest/tools/rt-NeigbourlistInitialization/config +++ /dev/null @@ -1 +0,0 @@ -type=make diff --git a/regtest/tools/rt-NeigbourlistInitialization/main.cpp b/regtest/tools/rt-NeigbourlistInitialization/main.cpp deleted file mode 100644 index 9d2c253c8d..0000000000 --- a/regtest/tools/rt-NeigbourlistInitialization/main.cpp +++ /dev/null @@ -1,132 +0,0 @@ -#include "plumed/tools/AtomNumber.h" -#include "plumed/tools/Communicator.h" -#include "plumed/tools/NeighborList.h" -#include "plumed/tools/Pbc.h" -#include -#include - -using PLMD::AtomNumber; -using PLMD::Communicator; -using PLMD::NeighborList; -using PLMD::Pbc; - -// Testing that the Neigbour list will be intialized with the desired number of -// couples -// We are initializing with distance and stride not set to check the default -// parameters - -#define check(arg) (((arg)) ? "pass\n" : "not pass\n") - -int main(int, char **) { - std::ofstream report("unitTest"); - Pbc pbc{}; - pbc.setBox(PLMD::Tensor({1.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 1.0})); - Communicator cm{}; - bool serial = true; - bool do_pbc = false; - for (const size_t nat0 : {100, 500, 1000, 10000}) { - std::vector list0(nat0); - size_t i = 0; - for (auto &an : list0) { - an.setIndex(i); - ++i; - } - { - report << "Single list:\n"; - std::string prepend="["+std::to_string(nat0)+"]"; - size_t expected = ((nat0 - 1) * nat0) / 2; - auto nl = NeighborList(list0, serial, do_pbc, pbc, cm); - - bool expectedcouples = true; - { - size_t cID = 0; - for (size_t i0 = 0; i0 < nat0 && expectedcouples; ++i0) { - for (size_t i1 = i0+1; i1 < nat0 && expectedcouples; ++i1) { - auto couple = nl.getClosePair(cID); - expectedcouples &= couple.first == i0; - expectedcouples &= couple.second == i1; - ++cID; - } - } - } - report << prepend << "Initial number: " - << check(nl.size() == expected); - report << prepend << "getIndexPair(): " - << check(expectedcouples); - report << prepend << "Lastupdate is 0: " - << check(nl.getLastUpdate() == 0); - report << prepend << "Default stride is 0: " - << check(nl.getStride() == 0); - report << "\n"; - } - for (const size_t nat1 : {100, 500, 1000, 10000}) { - - std::vector list1(nat1); - - i = 0; - for (auto &an : list1) { - an.setIndex(i); - ++i; - } - - { - report << "Double list, no pairs:\n"; - std::string prepend="["+std::to_string(nat0) - + ", " + std::to_string(nat1) +"]"; - bool do_pair = false; - size_t expected = nat1 * nat0; - auto nl = NeighborList(list0, list1, serial, do_pair, do_pbc, pbc, cm); - - bool expectedcouples = true; - { - size_t cID = 0; - for (size_t i0 = 0; i0 < nat0 && expectedcouples; ++i0) { - for (size_t i1 = 0; i1 < nat1 && expectedcouples; ++i1) { - auto couple = nl.getClosePair(cID); - //The getIndexPair for non couple input must return this be this - //(cID / nat1); - expectedcouples &= couple.first == i0; - //(cID % nat1 + nat0); - expectedcouples &= couple.second == nat0+i1; - ++cID; - } - } - } - report << prepend << "Initial number: " - << check(nl.size() == expected); - report << prepend << "getIndexPair(): " - << check(expectedcouples); - report << prepend << "Lastupdate is 0: " - << check(nl.getLastUpdate() == 0); - report << prepend << "Default stride is 0: " - << check(nl.getStride() == 0); - report << "\n"; - } - - if (nat1 == nat0) { - report << "Double list, with pairs:\n"; - std::string prepend="["+std::to_string(nat0) - + ", " + std::to_string(nat1) +"]"; - bool do_pair = true; - size_t expected = nat0; - auto nl = NeighborList(list0, list1, serial, do_pair, do_pbc, pbc, cm); - - bool expectedcouples = true; - for (size_t cID = 0; cID < nat0 && expectedcouples; ++cID) { - auto couple = nl.getClosePair(cID); - expectedcouples &= couple.first == cID; - expectedcouples &= couple.second == cID + nat0; - } - report << prepend << "Initial number: " - << check(nl.size() == expected); - report << prepend << "getIndexPair(): " - << check(expectedcouples); - report << prepend << "Lastupdate is 0: " - << check(nl.getLastUpdate() == 0); - report << prepend << "Default stride is 0: " - << check(nl.getStride() == 0); - report << "\n"; - } - } - } -} \ No newline at end of file diff --git a/regtest/tools/rt-NeigbourlistInitialization/Makefile b/regtest/tools/rt-Neighborlist-DoubleList/Makefile similarity index 100% rename from regtest/tools/rt-NeigbourlistInitialization/Makefile rename to regtest/tools/rt-Neighborlist-DoubleList/Makefile diff --git a/regtest/tools/rt-Neighborlist-DoubleList/config b/regtest/tools/rt-Neighborlist-DoubleList/config new file mode 100644 index 0000000000..08a23b38f0 --- /dev/null +++ b/regtest/tools/rt-Neighborlist-DoubleList/config @@ -0,0 +1,2 @@ +type=make +tools="frameGenerator nlTools" diff --git a/regtest/tools/rt-Neighborlist-DoubleList/main.cpp b/regtest/tools/rt-Neighborlist-DoubleList/main.cpp new file mode 100644 index 0000000000..b2550ad6dc --- /dev/null +++ b/regtest/tools/rt-Neighborlist-DoubleList/main.cpp @@ -0,0 +1,177 @@ +#include "plumed/tools/AtomNumber.h" +#include "plumed/tools/Communicator.h" +#include "plumed/tools/NeighborList.h" +#include "plumed/tools/Pbc.h" +#include "plumed/tools/Random.h" + +#include "frameGenerator.h" +#include "nlTools.h" + +#include +#include +#include + +using PLMD::test::printNeighbors; + +constexpr bool serial = true; +void testDoubleList(bool do_pbc, std::ostream& ofs); +void testRemapping(const bool do_pbc, std::ostream& ofs); +int main(int, char **) { + { + std::ofstream ofs("unitTest_DL"); + testDoubleList(false,ofs); + } + { + std::ofstream ofs("unitTest_DL_pbc"); + testDoubleList(true,ofs); + } + { + std::ofstream ofs("unitTest_DL_partial"); + testRemapping(false, ofs); + } +} + +void testDoubleList(const bool do_pbc, std::ostream& ofs) { + using namespace PLMD; + Pbc pbc{}; + Communicator cm{}; + frameGenerator md(5*5*5-1,"sc"); +//getting some base informations + Tensor mybox=md.getBox(); + pbc.setBox(mybox); + double cutoff=(mybox[0][0]/5)*1.999; + + std::vector indexesA(md.size()/2); + std::vector indexesB(md.size()/2); + std::generate(indexesA.begin(),indexesA.end(), + [i=0]() mutable {auto x= AtomNumber().setIndex(i); i+=2; return x;} + ); + + std::generate(indexesB.begin(),indexesB.end(), + [i=1]() mutable {auto x= AtomNumber().setIndex(i); i+=2; return x;} + ); + + auto nl= NeighborList(indexesA,indexesB, + serial, + false,//do_pair + do_pbc, + pbc, + cm, + cutoff, + 10); + + //reordeing the atoms to respect the list of indexes passed + //let's try to imitate the behaviour of requestAtoms: + std::vector atoms_indexed = md.requestAtoms(nl.getFullAtomList()); + nl.update(atoms_indexed); + auto indexes=indexesA; + indexes.insert(indexes.end(),indexesB.begin(),indexesB.end()); + auto title = std::string("Two lists, pbc ") +((do_pbc)?"on":"off"); + printNeighbors(title,nl,md.size(),ofs); +} + +void testRemapping(const bool do_pbc, std::ostream& ofs) { + using namespace PLMD; + Pbc pbc{}; + Communicator cm{}; + frameGenerator md(26,"sc"); +//getting some base informations + Tensor mybox=md.getBox(); + pbc.setBox(mybox); + double cutoff=(mybox[0][0]/5)*1.999; + std::vector indexes(md.size()/2); + std::generate(indexes.begin(),indexes.end(), + [i=0]() mutable {auto x= AtomNumber().setIndex(i); i+=2; return x;}); + std::vector indexesB; + for(auto i: { + 1,2,3,5,8,23,25 + }) { + indexesB.push_back(AtomNumber::index(i)); + } + auto nl= NeighborList(indexes,indexesB, + serial, + false,//do_pair + do_pbc, pbc, cm, cutoff, 10); + // "step 1" + std::vector atoms_indexed = md.requestAtoms(nl.getFullAtomList()); + nl.update(atoms_indexed); + auto title = std::string("Reference, pbc ") +((do_pbc)?"on":"off"); + printNeighbors(title,nl,md.size(),ofs); +//building the reference: + std::map> ref; + auto fal = nl.getFullAtomList(); + for (unsigned at =0; at idxs; + idxs.reserve(4); + for (auto it = std::find(fal.begin(), fal.end(), idx); + it != fal.end(); + it = std::find(std::next(it), fal.end(), idx)) { + idxs.push_back(static_cast(std::distance(fal.begin(), it))); + } + + if (idxs.size()>0) { + std::vector mynl; + for( auto i:idxs) { + auto mynl_=nl.getNeighbors(i); + //converting from fal relative to the NL to real atom indexes + std::transform(mynl_.begin(),mynl_.end(),mynl_.begin(),[&](unsigned ii) { + return fal[ii].index(); + }); + mynl.insert(mynl.end(),mynl_.begin(),mynl_.end()); + } + if (mynl.size() >0) { + std::sort(mynl.begin(),mynl.end()); + ref[at]=mynl; + } + } + } +//triggering the remapping: + auto reducedList=nl.getReducedAtomList(); +//checking that the list is not changed due to the remapping + for (unsigned at =0; at idxs; + idxs.reserve(4); + for (auto it = std::find(reducedList.begin(), reducedList.end(), idx); + it != reducedList.end(); + it = std::find(std::next(it), reducedList.end(), idx)) { + idxs.push_back(static_cast(std::distance(reducedList.begin(), it))); + } + + if (idxs.size()>0) { + std::vector mynl; + for( auto i:idxs) { + auto mynl_=nl.getNeighbors(i); + //converting from reducedList relative to the NL to real atom indexes + std::transform(mynl_.begin(),mynl_.end(),mynl_.begin(),[&](unsigned ii) { + return reducedList[ii].index(); + }); + mynl.insert(mynl.end(),mynl_.begin(),mynl_.end()); + } + std::sort(mynl.begin(),mynl.end()); + if (ref.count(at) == 0 ) { + if (mynl.size() >0) { + ofs <<"Atom " << at << ": reducing the NL list added some neigbors to atom "<(ofs, " ")); + ofs<<"\n"; + ofs <<"To : "; + std::copy(mynl.begin(), mynl.end(), std::ostream_iterator(ofs, " ")); + ofs<<"\n"; + */ + } + } + } + + } + } +} diff --git a/regtest/tools/rt-Neighborlist-DoubleList/unitTest_DL.reference b/regtest/tools/rt-Neighborlist-DoubleList/unitTest_DL.reference new file mode 100644 index 0000000000..e32b358158 --- /dev/null +++ b/regtest/tools/rt-Neighborlist-DoubleList/unitTest_DL.reference @@ -0,0 +1,124 @@ +[Two lists, pbc off] atom 0: 1 5 25 31 +[Two lists, pbc off] atom 1: 0 2 6 26 30 32 +[Two lists, pbc off] atom 2: 1 3 7 27 31 33 +[Two lists, pbc off] atom 3: 2 4 8 28 32 34 +[Two lists, pbc off] atom 4: 3 9 29 33 +[Two lists, pbc off] atom 5: 0 6 10 26 30 36 +[Two lists, pbc off] atom 6: 1 5 7 11 25 27 31 35 37 +[Two lists, pbc off] atom 7: 2 6 8 12 26 28 32 36 38 +[Two lists, pbc off] atom 8: 3 7 9 13 27 29 33 37 39 +[Two lists, pbc off] atom 9: 4 8 14 28 34 38 +[Two lists, pbc off] atom 10: 5 11 15 31 35 41 +[Two lists, pbc off] atom 11: 6 10 12 16 30 32 36 40 42 +[Two lists, pbc off] atom 12: 7 11 13 17 31 33 37 41 43 +[Two lists, pbc off] atom 13: 8 12 14 18 32 34 38 42 44 +[Two lists, pbc off] atom 14: 9 13 19 33 39 43 +[Two lists, pbc off] atom 15: 10 16 20 36 40 46 +[Two lists, pbc off] atom 16: 11 15 17 21 35 37 41 45 47 +[Two lists, pbc off] atom 17: 12 16 18 22 36 38 42 46 48 +[Two lists, pbc off] atom 18: 13 17 19 23 37 39 43 47 49 +[Two lists, pbc off] atom 19: 14 18 24 38 44 48 +[Two lists, pbc off] atom 20: 15 21 41 45 +[Two lists, pbc off] atom 21: 16 20 22 40 42 46 +[Two lists, pbc off] atom 22: 17 21 23 41 43 47 +[Two lists, pbc off] atom 23: 18 22 24 42 44 48 +[Two lists, pbc off] atom 24: 19 23 43 49 +[Two lists, pbc off] atom 25: 0 6 26 30 50 56 +[Two lists, pbc off] atom 26: 1 5 7 25 27 31 51 55 57 +[Two lists, pbc off] atom 27: 2 6 8 26 28 32 52 56 58 +[Two lists, pbc off] atom 28: 3 7 9 27 29 33 53 57 59 +[Two lists, pbc off] atom 29: 4 8 28 34 54 58 +[Two lists, pbc off] atom 30: 1 5 11 25 31 35 51 55 61 +[Two lists, pbc off] atom 31: 0 2 6 10 12 26 30 32 36 50 52 56 60 62 +[Two lists, pbc off] atom 32: 1 3 7 11 13 27 31 33 37 51 53 57 61 63 +[Two lists, pbc off] atom 33: 2 4 8 12 14 28 32 34 38 52 54 58 62 64 +[Two lists, pbc off] atom 34: 3 9 13 29 33 39 53 59 63 +[Two lists, pbc off] atom 35: 6 10 16 30 36 40 56 60 66 +[Two lists, pbc off] atom 36: 5 7 11 15 17 31 35 37 41 55 57 61 65 67 +[Two lists, pbc off] atom 37: 6 8 12 16 18 32 36 38 42 56 58 62 66 68 +[Two lists, pbc off] atom 38: 7 9 13 17 19 33 37 39 43 57 59 63 67 69 +[Two lists, pbc off] atom 39: 8 14 18 34 38 44 58 64 68 +[Two lists, pbc off] atom 40: 11 15 21 35 41 45 61 65 71 +[Two lists, pbc off] atom 41: 10 12 16 20 22 36 40 42 46 60 62 66 70 72 +[Two lists, pbc off] atom 42: 11 13 17 21 23 37 41 43 47 61 63 67 71 73 +[Two lists, pbc off] atom 43: 12 14 18 22 24 38 42 44 48 62 64 68 72 74 +[Two lists, pbc off] atom 44: 13 19 23 39 43 49 63 69 73 +[Two lists, pbc off] atom 45: 16 20 40 46 66 70 +[Two lists, pbc off] atom 46: 15 17 21 41 45 47 65 67 71 +[Two lists, pbc off] atom 47: 16 18 22 42 46 48 66 68 72 +[Two lists, pbc off] atom 48: 17 19 23 43 47 49 67 69 73 +[Two lists, pbc off] atom 49: 18 24 44 48 68 74 +[Two lists, pbc off] atom 50: 25 31 51 55 75 81 +[Two lists, pbc off] atom 51: 26 30 32 50 52 56 76 80 82 +[Two lists, pbc off] atom 52: 27 31 33 51 53 57 77 81 83 +[Two lists, pbc off] atom 53: 28 32 34 52 54 58 78 82 84 +[Two lists, pbc off] atom 54: 29 33 53 59 79 83 +[Two lists, pbc off] atom 55: 26 30 36 50 56 60 76 80 86 +[Two lists, pbc off] atom 56: 25 27 31 35 37 51 55 57 61 75 77 81 85 87 +[Two lists, pbc off] atom 57: 26 28 32 36 38 52 56 58 62 76 78 82 86 88 +[Two lists, pbc off] atom 58: 27 29 33 37 39 53 57 59 63 77 79 83 87 89 +[Two lists, pbc off] atom 59: 28 34 38 54 58 64 78 84 88 +[Two lists, pbc off] atom 60: 31 35 41 55 61 65 81 85 91 +[Two lists, pbc off] atom 61: 30 32 36 40 42 56 60 62 66 80 82 86 90 92 +[Two lists, pbc off] atom 62: 31 33 37 41 43 57 61 63 67 81 83 87 91 93 +[Two lists, pbc off] atom 63: 32 34 38 42 44 58 62 64 68 82 84 88 92 94 +[Two lists, pbc off] atom 64: 33 39 43 59 63 69 83 89 93 +[Two lists, pbc off] atom 65: 36 40 46 60 66 70 86 90 96 +[Two lists, pbc off] atom 66: 35 37 41 45 47 61 65 67 71 85 87 91 95 97 +[Two lists, pbc off] atom 67: 36 38 42 46 48 62 66 68 72 86 88 92 96 98 +[Two lists, pbc off] atom 68: 37 39 43 47 49 63 67 69 73 87 89 93 97 99 +[Two lists, pbc off] atom 69: 38 44 48 64 68 74 88 94 98 +[Two lists, pbc off] atom 70: 41 45 65 71 91 95 +[Two lists, pbc off] atom 71: 40 42 46 66 70 72 90 92 96 +[Two lists, pbc off] atom 72: 41 43 47 67 71 73 91 93 97 +[Two lists, pbc off] atom 73: 42 44 48 68 72 74 92 94 98 +[Two lists, pbc off] atom 74: 43 49 69 73 93 99 +[Two lists, pbc off] atom 75: 50 56 76 80 100 106 +[Two lists, pbc off] atom 76: 51 55 57 75 77 81 101 105 107 +[Two lists, pbc off] atom 77: 52 56 58 76 78 82 102 106 108 +[Two lists, pbc off] atom 78: 53 57 59 77 79 83 103 107 109 +[Two lists, pbc off] atom 79: 54 58 78 84 104 108 +[Two lists, pbc off] atom 80: 51 55 61 75 81 85 101 105 111 +[Two lists, pbc off] atom 81: 50 52 56 60 62 76 80 82 86 100 102 106 110 112 +[Two lists, pbc off] atom 82: 51 53 57 61 63 77 81 83 87 101 103 107 111 113 +[Two lists, pbc off] atom 83: 52 54 58 62 64 78 82 84 88 102 104 108 112 114 +[Two lists, pbc off] atom 84: 53 59 63 79 83 89 103 109 113 +[Two lists, pbc off] atom 85: 56 60 66 80 86 90 106 110 116 +[Two lists, pbc off] atom 86: 55 57 61 65 67 81 85 87 91 105 107 111 115 117 +[Two lists, pbc off] atom 87: 56 58 62 66 68 82 86 88 92 106 108 112 116 118 +[Two lists, pbc off] atom 88: 57 59 63 67 69 83 87 89 93 107 109 113 117 119 +[Two lists, pbc off] atom 89: 58 64 68 84 88 94 108 114 118 +[Two lists, pbc off] atom 90: 61 65 71 85 91 95 111 115 121 +[Two lists, pbc off] atom 91: 60 62 66 70 72 86 90 92 96 110 112 116 120 122 +[Two lists, pbc off] atom 92: 61 63 67 71 73 87 91 93 97 111 113 117 121 123 +[Two lists, pbc off] atom 93: 62 64 68 72 74 88 92 94 98 112 114 118 122 +[Two lists, pbc off] atom 94: 63 69 73 89 93 99 113 119 123 +[Two lists, pbc off] atom 95: 66 70 90 96 116 120 +[Two lists, pbc off] atom 96: 65 67 71 91 95 97 115 117 121 +[Two lists, pbc off] atom 97: 66 68 72 92 96 98 116 118 122 +[Two lists, pbc off] atom 98: 67 69 73 93 97 99 117 119 123 +[Two lists, pbc off] atom 99: 68 74 94 98 118 +[Two lists, pbc off] atom 100: 75 81 101 105 +[Two lists, pbc off] atom 101: 76 80 82 100 102 106 +[Two lists, pbc off] atom 102: 77 81 83 101 103 107 +[Two lists, pbc off] atom 103: 78 82 84 102 104 108 +[Two lists, pbc off] atom 104: 79 83 103 109 +[Two lists, pbc off] atom 105: 76 80 86 100 106 110 +[Two lists, pbc off] atom 106: 75 77 81 85 87 101 105 107 111 +[Two lists, pbc off] atom 107: 76 78 82 86 88 102 106 108 112 +[Two lists, pbc off] atom 108: 77 79 83 87 89 103 107 109 113 +[Two lists, pbc off] atom 109: 78 84 88 104 108 114 +[Two lists, pbc off] atom 110: 81 85 91 105 111 115 +[Two lists, pbc off] atom 111: 80 82 86 90 92 106 110 112 116 +[Two lists, pbc off] atom 112: 81 83 87 91 93 107 111 113 117 +[Two lists, pbc off] atom 113: 82 84 88 92 94 108 112 114 118 +[Two lists, pbc off] atom 114: 83 89 93 109 113 119 +[Two lists, pbc off] atom 115: 86 90 96 110 116 120 +[Two lists, pbc off] atom 116: 85 87 91 95 97 111 115 117 121 +[Two lists, pbc off] atom 117: 86 88 92 96 98 112 116 118 122 +[Two lists, pbc off] atom 118: 87 89 93 97 99 113 117 119 123 +[Two lists, pbc off] atom 119: 88 94 98 114 118 +[Two lists, pbc off] atom 120: 91 95 115 121 +[Two lists, pbc off] atom 121: 90 92 96 116 120 122 +[Two lists, pbc off] atom 122: 91 93 97 117 121 123 +[Two lists, pbc off] atom 123: 92 94 98 118 122 diff --git a/regtest/tools/rt-Neighborlist-DoubleList/unitTest_DL_partial.reference b/regtest/tools/rt-Neighborlist-DoubleList/unitTest_DL_partial.reference new file mode 100644 index 0000000000..445c5d8a0e --- /dev/null +++ b/regtest/tools/rt-Neighborlist-DoubleList/unitTest_DL_partial.reference @@ -0,0 +1,17 @@ +[Reference, pbc off] atom 0: 1 3 +[Reference, pbc off] atom 1: 0 2 4 10 +[Reference, pbc off] atom 2: 1 2 2 5 +[Reference, pbc off] atom 3: 0 4 6 12 +[Reference, pbc off] atom 4: 1 3 5 +[Reference, pbc off] atom 5: 2 4 8 14 +[Reference, pbc off] atom 6: 3 +[Reference, pbc off] atom 8: 5 8 8 +[Reference, pbc off] atom 10: 1 +[Reference, pbc off] atom 12: 3 +[Reference, pbc off] atom 14: 5 23 +[Reference, pbc off] atom 16: 25 +[Reference, pbc off] atom 20: 23 +[Reference, pbc off] atom 22: 23 25 +[Reference, pbc off] atom 23: 14 20 22 +[Reference, pbc off] atom 24: 25 +[Reference, pbc off] atom 25: 16 22 24 diff --git a/regtest/tools/rt-Neighborlist-DoubleList/unitTest_DL_pbc.reference b/regtest/tools/rt-Neighborlist-DoubleList/unitTest_DL_pbc.reference new file mode 100644 index 0000000000..18813ff2ca --- /dev/null +++ b/regtest/tools/rt-Neighborlist-DoubleList/unitTest_DL_pbc.reference @@ -0,0 +1,124 @@ +[Two lists, pbc on] atom 0: 1 5 9 21 25 29 31 45 49 101 105 109 121 +[Two lists, pbc on] atom 1: 0 2 6 20 22 26 30 32 46 100 102 106 120 122 +[Two lists, pbc on] atom 2: 1 3 7 21 23 27 31 33 47 101 103 107 121 123 +[Two lists, pbc on] atom 3: 2 4 8 22 24 28 32 34 48 102 104 108 122 +[Two lists, pbc on] atom 4: 3 5 9 23 25 29 33 45 49 103 105 109 123 +[Two lists, pbc on] atom 5: 0 4 6 10 14 26 30 34 36 100 104 106 110 114 +[Two lists, pbc on] atom 6: 1 5 7 11 25 27 31 35 37 101 105 107 111 +[Two lists, pbc on] atom 7: 2 6 8 12 26 28 32 36 38 102 106 108 112 +[Two lists, pbc on] atom 8: 3 7 9 13 27 29 33 37 39 103 107 109 113 +[Two lists, pbc on] atom 9: 0 4 8 10 14 28 30 34 38 100 104 108 110 114 +[Two lists, pbc on] atom 10: 5 9 11 15 19 31 35 39 41 105 109 111 115 119 +[Two lists, pbc on] atom 11: 6 10 12 16 30 32 36 40 42 106 110 112 116 +[Two lists, pbc on] atom 12: 7 11 13 17 31 33 37 41 43 107 111 113 117 +[Two lists, pbc on] atom 13: 8 12 14 18 32 34 38 42 44 108 112 114 118 +[Two lists, pbc on] atom 14: 5 9 13 15 19 33 35 39 43 105 109 113 115 119 +[Two lists, pbc on] atom 15: 10 14 16 20 24 36 40 44 46 110 114 116 120 +[Two lists, pbc on] atom 16: 11 15 17 21 35 37 41 45 47 111 115 117 121 +[Two lists, pbc on] atom 17: 12 16 18 22 36 38 42 46 48 112 116 118 122 +[Two lists, pbc on] atom 18: 13 17 19 23 37 39 43 47 49 113 117 119 123 +[Two lists, pbc on] atom 19: 10 14 18 20 24 38 40 44 48 110 114 118 120 +[Two lists, pbc on] atom 20: 1 15 19 21 25 29 41 45 49 101 115 119 121 +[Two lists, pbc on] atom 21: 0 2 16 20 22 26 40 42 46 100 102 116 120 122 +[Two lists, pbc on] atom 22: 1 3 17 21 23 27 41 43 47 101 103 117 121 123 +[Two lists, pbc on] atom 23: 2 4 18 22 24 28 42 44 48 102 104 118 122 +[Two lists, pbc on] atom 24: 3 15 19 23 25 29 43 45 49 103 115 119 123 +[Two lists, pbc on] atom 25: 0 4 6 20 24 26 30 34 46 50 54 56 70 74 +[Two lists, pbc on] atom 26: 1 5 7 21 25 27 31 45 47 51 55 57 71 +[Two lists, pbc on] atom 27: 2 6 8 22 26 28 32 46 48 52 56 58 72 +[Two lists, pbc on] atom 28: 3 7 9 23 27 29 33 47 49 53 57 59 73 +[Two lists, pbc on] atom 29: 0 4 8 20 24 28 30 34 48 50 54 58 70 74 +[Two lists, pbc on] atom 30: 1 5 9 11 25 29 31 35 39 51 55 59 61 +[Two lists, pbc on] atom 31: 0 2 6 10 12 26 30 32 36 50 52 56 60 62 +[Two lists, pbc on] atom 32: 1 3 7 11 13 27 31 33 37 51 53 57 61 63 +[Two lists, pbc on] atom 33: 2 4 8 12 14 28 32 34 38 52 54 58 62 64 +[Two lists, pbc on] atom 34: 3 5 9 13 25 29 33 35 39 53 55 59 63 +[Two lists, pbc on] atom 35: 6 10 14 16 30 34 36 40 44 56 60 64 66 +[Two lists, pbc on] atom 36: 5 7 11 15 17 31 35 37 41 55 57 61 65 67 +[Two lists, pbc on] atom 37: 6 8 12 16 18 32 36 38 42 56 58 62 66 68 +[Two lists, pbc on] atom 38: 7 9 13 17 19 33 37 39 43 57 59 63 67 69 +[Two lists, pbc on] atom 39: 8 10 14 18 30 34 38 40 44 58 60 64 68 +[Two lists, pbc on] atom 40: 11 15 19 21 35 39 41 45 49 61 65 69 71 +[Two lists, pbc on] atom 41: 10 12 16 20 22 36 40 42 46 60 62 66 70 72 +[Two lists, pbc on] atom 42: 11 13 17 21 23 37 41 43 47 61 63 67 71 73 +[Two lists, pbc on] atom 43: 12 14 18 22 24 38 42 44 48 62 64 68 72 74 +[Two lists, pbc on] atom 44: 13 15 19 23 35 39 43 45 49 63 65 69 73 +[Two lists, pbc on] atom 45: 0 4 16 20 24 26 40 44 46 50 54 66 70 74 +[Two lists, pbc on] atom 46: 1 15 17 21 25 27 41 45 47 51 65 67 71 +[Two lists, pbc on] atom 47: 2 16 18 22 26 28 42 46 48 52 66 68 72 +[Two lists, pbc on] atom 48: 3 17 19 23 27 29 43 47 49 53 67 69 73 +[Two lists, pbc on] atom 49: 0 4 18 20 24 28 40 44 48 50 54 68 70 74 +[Two lists, pbc on] atom 50: 25 29 31 45 49 51 55 59 71 75 79 81 95 99 +[Two lists, pbc on] atom 51: 26 30 32 46 50 52 56 70 72 76 80 82 96 +[Two lists, pbc on] atom 52: 27 31 33 47 51 53 57 71 73 77 81 83 97 +[Two lists, pbc on] atom 53: 28 32 34 48 52 54 58 72 74 78 82 84 98 +[Two lists, pbc on] atom 54: 25 29 33 45 49 53 55 59 73 75 79 83 95 99 +[Two lists, pbc on] atom 55: 26 30 34 36 50 54 56 60 64 76 80 84 86 +[Two lists, pbc on] atom 56: 25 27 31 35 37 51 55 57 61 75 77 81 85 87 +[Two lists, pbc on] atom 57: 26 28 32 36 38 52 56 58 62 76 78 82 86 88 +[Two lists, pbc on] atom 58: 27 29 33 37 39 53 57 59 63 77 79 83 87 89 +[Two lists, pbc on] atom 59: 28 30 34 38 50 54 58 60 64 78 80 84 88 +[Two lists, pbc on] atom 60: 31 35 39 41 55 59 61 65 69 81 85 89 91 +[Two lists, pbc on] atom 61: 30 32 36 40 42 56 60 62 66 80 82 86 90 92 +[Two lists, pbc on] atom 62: 31 33 37 41 43 57 61 63 67 81 83 87 91 93 +[Two lists, pbc on] atom 63: 32 34 38 42 44 58 62 64 68 82 84 88 92 94 +[Two lists, pbc on] atom 64: 33 35 39 43 55 59 63 65 69 83 85 89 93 +[Two lists, pbc on] atom 65: 36 40 44 46 60 64 66 70 74 86 90 94 96 +[Two lists, pbc on] atom 66: 35 37 41 45 47 61 65 67 71 85 87 91 95 97 +[Two lists, pbc on] atom 67: 36 38 42 46 48 62 66 68 72 86 88 92 96 98 +[Two lists, pbc on] atom 68: 37 39 43 47 49 63 67 69 73 87 89 93 97 99 +[Two lists, pbc on] atom 69: 38 40 44 48 60 64 68 70 74 88 90 94 98 +[Two lists, pbc on] atom 70: 25 29 41 45 49 51 65 69 71 75 79 91 95 99 +[Two lists, pbc on] atom 71: 26 40 42 46 50 52 66 70 72 76 90 92 96 +[Two lists, pbc on] atom 72: 27 41 43 47 51 53 67 71 73 77 91 93 97 +[Two lists, pbc on] atom 73: 28 42 44 48 52 54 68 72 74 78 92 94 98 +[Two lists, pbc on] atom 74: 25 29 43 45 49 53 65 69 73 75 79 93 95 99 +[Two lists, pbc on] atom 75: 50 54 56 70 74 76 80 84 96 100 104 106 120 +[Two lists, pbc on] atom 76: 51 55 57 71 75 77 81 95 97 101 105 107 121 +[Two lists, pbc on] atom 77: 52 56 58 72 76 78 82 96 98 102 106 108 122 +[Two lists, pbc on] atom 78: 53 57 59 73 77 79 83 97 99 103 107 109 123 +[Two lists, pbc on] atom 79: 50 54 58 70 74 78 80 84 98 100 104 108 120 +[Two lists, pbc on] atom 80: 51 55 59 61 75 79 81 85 89 101 105 109 111 +[Two lists, pbc on] atom 81: 50 52 56 60 62 76 80 82 86 100 102 106 110 112 +[Two lists, pbc on] atom 82: 51 53 57 61 63 77 81 83 87 101 103 107 111 113 +[Two lists, pbc on] atom 83: 52 54 58 62 64 78 82 84 88 102 104 108 112 114 +[Two lists, pbc on] atom 84: 53 55 59 63 75 79 83 85 89 103 105 109 113 +[Two lists, pbc on] atom 85: 56 60 64 66 80 84 86 90 94 106 110 114 116 +[Two lists, pbc on] atom 86: 55 57 61 65 67 81 85 87 91 105 107 111 115 117 +[Two lists, pbc on] atom 87: 56 58 62 66 68 82 86 88 92 106 108 112 116 118 +[Two lists, pbc on] atom 88: 57 59 63 67 69 83 87 89 93 107 109 113 117 119 +[Two lists, pbc on] atom 89: 58 60 64 68 80 84 88 90 94 108 110 114 118 +[Two lists, pbc on] atom 90: 61 65 69 71 85 89 91 95 99 111 115 119 121 +[Two lists, pbc on] atom 91: 60 62 66 70 72 86 90 92 96 110 112 116 120 122 +[Two lists, pbc on] atom 92: 61 63 67 71 73 87 91 93 97 111 113 117 121 123 +[Two lists, pbc on] atom 93: 62 64 68 72 74 88 92 94 98 112 114 118 122 +[Two lists, pbc on] atom 94: 63 65 69 73 85 89 93 95 99 113 115 119 123 +[Two lists, pbc on] atom 95: 50 54 66 70 74 76 90 94 96 100 104 116 120 +[Two lists, pbc on] atom 96: 51 65 67 71 75 77 91 95 97 101 115 117 121 +[Two lists, pbc on] atom 97: 52 66 68 72 76 78 92 96 98 102 116 118 122 +[Two lists, pbc on] atom 98: 53 67 69 73 77 79 93 97 99 103 117 119 123 +[Two lists, pbc on] atom 99: 50 54 68 70 74 78 90 94 98 100 104 118 120 +[Two lists, pbc on] atom 100: 1 5 9 21 75 79 81 95 99 101 105 109 121 +[Two lists, pbc on] atom 101: 0 2 6 20 22 76 80 82 96 100 102 106 120 122 +[Two lists, pbc on] atom 102: 1 3 7 21 23 77 81 83 97 101 103 107 121 123 +[Two lists, pbc on] atom 103: 2 4 8 22 24 78 82 84 98 102 104 108 122 +[Two lists, pbc on] atom 104: 3 5 9 23 75 79 83 95 99 103 105 109 123 +[Two lists, pbc on] atom 105: 0 4 6 10 14 76 80 84 86 100 104 106 110 114 +[Two lists, pbc on] atom 106: 1 5 7 11 75 77 81 85 87 101 105 107 111 +[Two lists, pbc on] atom 107: 2 6 8 12 76 78 82 86 88 102 106 108 112 +[Two lists, pbc on] atom 108: 3 7 9 13 77 79 83 87 89 103 107 109 113 +[Two lists, pbc on] atom 109: 0 4 8 10 14 78 80 84 88 100 104 108 110 114 +[Two lists, pbc on] atom 110: 5 9 11 15 19 81 85 89 91 105 109 111 115 119 +[Two lists, pbc on] atom 111: 6 10 12 16 80 82 86 90 92 106 110 112 116 +[Two lists, pbc on] atom 112: 7 11 13 17 81 83 87 91 93 107 111 113 117 +[Two lists, pbc on] atom 113: 8 12 14 18 82 84 88 92 94 108 112 114 118 +[Two lists, pbc on] atom 114: 5 9 13 15 19 83 85 89 93 105 109 113 115 119 +[Two lists, pbc on] atom 115: 10 14 16 20 24 86 90 94 96 110 114 116 120 +[Two lists, pbc on] atom 116: 11 15 17 21 85 87 91 95 97 111 115 117 121 +[Two lists, pbc on] atom 117: 12 16 18 22 86 88 92 96 98 112 116 118 122 +[Two lists, pbc on] atom 118: 13 17 19 23 87 89 93 97 99 113 117 119 123 +[Two lists, pbc on] atom 119: 10 14 18 20 24 88 90 94 98 110 114 118 120 +[Two lists, pbc on] atom 120: 1 15 19 21 75 79 91 95 99 101 115 119 121 +[Two lists, pbc on] atom 121: 0 2 16 20 22 76 90 92 96 100 102 116 120 122 +[Two lists, pbc on] atom 122: 1 3 17 21 23 77 91 93 97 101 103 117 121 123 +[Two lists, pbc on] atom 123: 2 4 18 22 24 78 92 94 98 102 104 118 122 diff --git a/regtest/tools/rt-NeigbourlistInitializationError/Makefile b/regtest/tools/rt-Neighborlist-Pair-Full/Makefile similarity index 100% rename from regtest/tools/rt-NeigbourlistInitializationError/Makefile rename to regtest/tools/rt-Neighborlist-Pair-Full/Makefile diff --git a/regtest/tools/rt-Neighborlist-Pair-Full/config b/regtest/tools/rt-Neighborlist-Pair-Full/config new file mode 100644 index 0000000000..08a23b38f0 --- /dev/null +++ b/regtest/tools/rt-Neighborlist-Pair-Full/config @@ -0,0 +1,2 @@ +type=make +tools="frameGenerator nlTools" diff --git a/regtest/tools/rt-Neighborlist-Pair-Full/main.cpp b/regtest/tools/rt-Neighborlist-Pair-Full/main.cpp new file mode 100644 index 0000000000..8c8deb2fb3 --- /dev/null +++ b/regtest/tools/rt-Neighborlist-Pair-Full/main.cpp @@ -0,0 +1,120 @@ +#include "plumed/tools/AtomNumber.h" +#include "plumed/tools/Communicator.h" +#include "plumed/tools/NeighborList.h" +#include "plumed/tools/Pbc.h" +#include "plumed/tools/Random.h" + +#include "frameGenerator.h" +#include "nlTools.h" + +#include +#include +#include + +using PLMD::test::printNeighbors; + +constexpr bool serial = true; +void testNoList(std::ostream& ofs); +void testNoList_partial(std::ostream& ofs); +void testPairList(bool do_pbc, std::ostream& ofs); + +int main(int, char **) { + { + std::ofstream ofs("unitTest_noList"); + testNoList(ofs); + } + { + std::ofstream ofs("unitTest_partial"); + testNoList_partial(ofs); + } + { + std::ofstream ofs("unitTest_Pair"); + testPairList(false,ofs); + } + { + std::ofstream ofs("unitTest_Pair_pbc"); + testPairList(true,ofs); + } +} +void testNoList(std::ostream& ofs) { + using namespace PLMD; + Pbc pbc{}; + Communicator cm{}; +//only 10 atoms for not cluttering the output + frameGenerator md(10,"sc"); +//getting some base informations + Tensor mybox=md.getBox(); + pbc.setBox(mybox); + std::vector indexes(md.size()); + std::generate(indexes.begin(),indexes.end(), + [i=0]() mutable {return AtomNumber().setIndex(i++);}); + auto nl= NeighborList(indexes, serial, true, pbc, cm); + // "step 1" + std::vector atoms_indexed = md.requestAtoms(nl.getFullAtomList()); + nl.update(atoms_indexed); + printNeighbors("Step 0",nl, md.size(),ofs); +} + +void testNoList_partial(std::ostream& ofs) { + using namespace PLMD; + Pbc pbc{}; + Communicator cm{}; +//only 10 atoms for not cluttering the output + frameGenerator md(10,"sc"); +//getting some base informations + Tensor mybox=md.getBox(); + pbc.setBox(mybox); + std::vector indexes(5); + std::generate(indexes.begin(),indexes.end(), + [i=8]() mutable {auto x=AtomNumber::index((i)); i-=2; return x;}); + auto nl= NeighborList(indexes, serial, true, pbc, cm); + // "step 1" + std::vector atoms_indexed = md.requestAtoms(nl.getFullAtomList()); + nl.update(atoms_indexed); + printNeighbors("Step 0",nl, md.size(),ofs); +} + +void testPairList(const bool do_pbc, std::ostream& ofs) { + using namespace PLMD; + Pbc pbc{}; + Random rng; + Communicator cm{}; + std::vector box(9); + frameGenerator md(26,"sc"); +//getting some base informations + Tensor mybox=md.getBox(); + pbc.setBox(mybox); + double cutoff=(mybox[0][0]/5)*1.999; + + std::vector indexesA; + std::vector indexesB; +//curating some interestin couples +//Note that 0 and 10 are intentially skipped + for(const auto& [i,j]: { + std::pair {1,2}, {3,4}, +{4,5}, {5,4}, {6,7}, {7,8}, +{12,15}, {13,4}, {16,17}, +{17,8}, {18,19}, {19,22}, +{21,18}, {25,24}, +// works only for pbcs +{2,8}, {5,3}, {8,6}, +{9,15}, {11,17}, +{14,12}, {15,17}, {20,2}, +{22,4}, {23,21}, +//this is always not connected +{24,11}, + }) { + indexesA.push_back(AtomNumber::index(i)); + indexesB.push_back(AtomNumber::index(j)); + } + auto nl= NeighborList(indexesA,indexesB,serial, + true,//do_pair + do_pbc, pbc, cm, cutoff,1); + //reordeing the atoms to respect the list of indexes passed + std::vector atoms_indexed = md.requestAtoms(nl.getFullAtomList()); + nl.update(atoms_indexed); + auto indexes=indexesA; + indexes.insert(indexes.end(),indexesB.begin(),indexesB.end()); + auto title = std::string("Step 0, pbc ") +((do_pbc)?"on":"off"); + printNeighbors(title,nl,md.size(),ofs); +} diff --git a/regtest/tools/rt-Neighborlist-Pair-Full/unitTest_Pair.reference b/regtest/tools/rt-Neighborlist-Pair-Full/unitTest_Pair.reference new file mode 100644 index 0000000000..c3c761b7e1 --- /dev/null +++ b/regtest/tools/rt-Neighborlist-Pair-Full/unitTest_Pair.reference @@ -0,0 +1,19 @@ +[Step 0, pbc off] atom 1: 2 +[Step 0, pbc off] atom 2: 1 +[Step 0, pbc off] atom 3: 4 +[Step 0, pbc off] atom 4: 3 5 5 13 +[Step 0, pbc off] atom 5: 4 4 +[Step 0, pbc off] atom 6: 7 +[Step 0, pbc off] atom 7: 6 8 +[Step 0, pbc off] atom 8: 7 17 +[Step 0, pbc off] atom 12: 15 +[Step 0, pbc off] atom 13: 4 +[Step 0, pbc off] atom 15: 12 +[Step 0, pbc off] atom 16: 17 +[Step 0, pbc off] atom 17: 8 16 +[Step 0, pbc off] atom 18: 19 21 +[Step 0, pbc off] atom 19: 18 22 +[Step 0, pbc off] atom 21: 18 +[Step 0, pbc off] atom 22: 19 +[Step 0, pbc off] atom 24: 25 +[Step 0, pbc off] atom 25: 24 diff --git a/regtest/tools/rt-Neighborlist-Pair-Full/unitTest_Pair_pbc.reference b/regtest/tools/rt-Neighborlist-Pair-Full/unitTest_Pair_pbc.reference new file mode 100644 index 0000000000..880a019189 --- /dev/null +++ b/regtest/tools/rt-Neighborlist-Pair-Full/unitTest_Pair_pbc.reference @@ -0,0 +1,24 @@ +[Step 0, pbc on] atom 1: 2 +[Step 0, pbc on] atom 2: 1 8 20 +[Step 0, pbc on] atom 3: 4 5 +[Step 0, pbc on] atom 4: 3 5 5 13 22 +[Step 0, pbc on] atom 5: 3 4 4 +[Step 0, pbc on] atom 6: 7 8 +[Step 0, pbc on] atom 7: 6 8 +[Step 0, pbc on] atom 8: 2 6 7 17 +[Step 0, pbc on] atom 9: 15 +[Step 0, pbc on] atom 11: 17 +[Step 0, pbc on] atom 12: 14 15 +[Step 0, pbc on] atom 13: 4 +[Step 0, pbc on] atom 14: 12 +[Step 0, pbc on] atom 15: 9 12 17 +[Step 0, pbc on] atom 16: 17 +[Step 0, pbc on] atom 17: 8 11 15 16 +[Step 0, pbc on] atom 18: 19 21 +[Step 0, pbc on] atom 19: 18 22 +[Step 0, pbc on] atom 20: 2 +[Step 0, pbc on] atom 21: 18 23 +[Step 0, pbc on] atom 22: 4 19 +[Step 0, pbc on] atom 23: 21 +[Step 0, pbc on] atom 24: 25 +[Step 0, pbc on] atom 25: 24 diff --git a/regtest/tools/rt-Neighborlist-Pair-Full/unitTest_noList.reference b/regtest/tools/rt-Neighborlist-Pair-Full/unitTest_noList.reference new file mode 100644 index 0000000000..5ec9abe91b --- /dev/null +++ b/regtest/tools/rt-Neighborlist-Pair-Full/unitTest_noList.reference @@ -0,0 +1,10 @@ +[Step 0] atom 0: 1 2 3 4 5 6 7 8 9 +[Step 0] atom 1: 0 2 3 4 5 6 7 8 9 +[Step 0] atom 2: 0 1 3 4 5 6 7 8 9 +[Step 0] atom 3: 0 1 2 4 5 6 7 8 9 +[Step 0] atom 4: 0 1 2 3 5 6 7 8 9 +[Step 0] atom 5: 0 1 2 3 4 6 7 8 9 +[Step 0] atom 6: 0 1 2 3 4 5 7 8 9 +[Step 0] atom 7: 0 1 2 3 4 5 6 8 9 +[Step 0] atom 8: 0 1 2 3 4 5 6 7 9 +[Step 0] atom 9: 0 1 2 3 4 5 6 7 8 diff --git a/regtest/tools/rt-Neighborlist-Pair-Full/unitTest_partial.reference b/regtest/tools/rt-Neighborlist-Pair-Full/unitTest_partial.reference new file mode 100644 index 0000000000..220c7b225b --- /dev/null +++ b/regtest/tools/rt-Neighborlist-Pair-Full/unitTest_partial.reference @@ -0,0 +1,5 @@ +[Step 0] atom 0: 2 4 6 8 +[Step 0] atom 2: 0 4 6 8 +[Step 0] atom 4: 0 2 6 8 +[Step 0] atom 6: 0 2 4 8 +[Step 0] atom 8: 0 2 4 6 diff --git a/regtest/tools/rt-Neighborlist-SingleList/Makefile b/regtest/tools/rt-Neighborlist-SingleList/Makefile new file mode 100644 index 0000000000..3703b27cea --- /dev/null +++ b/regtest/tools/rt-Neighborlist-SingleList/Makefile @@ -0,0 +1 @@ +include ../../scripts/test.make diff --git a/regtest/tools/rt-Neighborlist-SingleList/config b/regtest/tools/rt-Neighborlist-SingleList/config new file mode 100644 index 0000000000..08a23b38f0 --- /dev/null +++ b/regtest/tools/rt-Neighborlist-SingleList/config @@ -0,0 +1,2 @@ +type=make +tools="frameGenerator nlTools" diff --git a/regtest/tools/rt-Neighborlist-SingleList/main.cpp b/regtest/tools/rt-Neighborlist-SingleList/main.cpp new file mode 100644 index 0000000000..b1a69ed22b --- /dev/null +++ b/regtest/tools/rt-Neighborlist-SingleList/main.cpp @@ -0,0 +1,163 @@ +#include "plumed/tools/AtomNumber.h" +#include "plumed/tools/Communicator.h" +#include "plumed/tools/NeighborList.h" +#include "plumed/tools/Pbc.h" + +#include "frameGenerator.h" +#include "nlTools.h" + +#include +#include +#include + +using PLMD::test::printNeighbors; + +constexpr bool serial = true; +void testSingleList(bool do_pbc, std::ostream& ofs); +void testSingleListTwoSteps(bool do_pbc, std::ostream& ofs); +void testRemapping(const bool do_pbc, std::ostream& ofs); + +int main(int, char **) { + { + std::ofstream ofs("unitTest_SL"); + testSingleList(false,ofs); + } + { + std::ofstream ofs("unitTest_SL_pbc"); + testSingleList(true,ofs); + } + { + std::ofstream ofs("unitTest_SL_partial"); + testRemapping(false, ofs); + } +} + +void testSingleList(const bool do_pbc, std::ostream& ofs) { + using namespace PLMD; + Pbc pbc{}; + Communicator cm{}; + frameGenerator md(5*5*5,"sc"); +//getting some base informations + Tensor mybox=md.getBox(); + pbc.setBox(mybox); + double cutoff=(mybox[0][0]/5)*1.999; + std::vector indexes(md.size()); + std::generate(indexes.begin(),indexes.end(), + [i=0]() mutable {return AtomNumber().setIndex(i++);}); + auto nl= NeighborList(indexes, + serial, + do_pbc, + pbc, + cm, + cutoff, + 10); + // "step 1" + std::vector atoms_indexed = md.requestAtoms(nl.getFullAtomList()); + nl.update(atoms_indexed); + auto title = std::string("Step 0, pbc ") +((do_pbc)?"on":"off"); + printNeighbors(title,nl,md.size(),ofs); +} + +void testRemapping(const bool do_pbc, std::ostream& ofs) { + using namespace PLMD; + Pbc pbc{}; + Communicator cm{}; + frameGenerator md(26,"sc"); +//getting some base informations + Tensor mybox=md.getBox(); + pbc.setBox(mybox); + double cutoff=(mybox[0][0]/5)*1.999; + std::vector indexes(md.size()/2); + std::generate(indexes.begin(),indexes.end(), + [i=0]() mutable {auto x= AtomNumber().setIndex(i); i+=2; return x;}); + for(auto i: { + 1,2,3,5,8,23,25 + }) { + indexes.push_back(AtomNumber::index(i)); + } + auto nl= NeighborList(indexes, + serial, + do_pbc, pbc, cm, cutoff, 10); + // "step 1" + std::vector atoms_indexed = md.requestAtoms(nl.getFullAtomList()); + nl.update(atoms_indexed); + auto title = std::string("Reference, pbc ") +((do_pbc)?"on":"off"); + printNeighbors(title,nl,md.size(),ofs); +//building the reference: + std::map> ref; + auto fal = nl.getFullAtomList(); + for (unsigned at =0; at idxs; + idxs.reserve(4); + for (auto it = std::find(fal.begin(), fal.end(), idx); + it != fal.end(); + it = std::find(std::next(it), fal.end(), idx)) { + idxs.push_back(static_cast(std::distance(fal.begin(), it))); + } + + if (idxs.size()>0) { + std::vector mynl; + for( auto i:idxs) { + auto mynl_=nl.getNeighbors(i); + //converting from fal relative to the NL to real atom indexes + std::transform(mynl_.begin(),mynl_.end(),mynl_.begin(),[&](unsigned ii) { + return fal[ii].index(); + }); + mynl.insert(mynl.end(),mynl_.begin(),mynl_.end()); + } + if (mynl.size() >0) { + std::sort(mynl.begin(),mynl.end()); + ref[at]=mynl; + } + } + } +//triggering the remapping: + auto reducedList=nl.getReducedAtomList(); +//checking that the list is not changed due to the remapping + for (unsigned at =0; at idxs; + idxs.reserve(4); + for (auto it = std::find(reducedList.begin(), reducedList.end(), idx); + it != reducedList.end(); + it = std::find(std::next(it), reducedList.end(), idx)) { + idxs.push_back(static_cast(std::distance(reducedList.begin(), it))); + } + + if (idxs.size()>0) { + std::vector mynl; + for( auto i:idxs) { + auto mynl_=nl.getNeighbors(i); + //converting from reducedList relative to the NL to real atom indexes + std::transform(mynl_.begin(),mynl_.end(),mynl_.begin(),[&](unsigned ii) { + return reducedList[ii].index(); + }); + mynl.insert(mynl.end(),mynl_.begin(),mynl_.end()); + } + std::sort(mynl.begin(),mynl.end()); + if (ref.count(at) == 0 ) { + if (mynl.size() >0) { + ofs <<"Atom " << at << ": reducing the NL list added some neigbors to atom "<(ofs, " ")); + ofs<<"\n"; + ofs <<"To : "; + std::copy(mynl.begin(), mynl.end(), std::ostream_iterator(ofs, " ")); + ofs<<"\n"; + */ + } + } + } + + } + } +} diff --git a/regtest/tools/rt-Neighborlist-SingleList/unitTest_SL.reference b/regtest/tools/rt-Neighborlist-SingleList/unitTest_SL.reference new file mode 100644 index 0000000000..f4f361cc54 --- /dev/null +++ b/regtest/tools/rt-Neighborlist-SingleList/unitTest_SL.reference @@ -0,0 +1,125 @@ +[Step 0, pbc off] atom 0: 1 5 6 25 26 30 31 +[Step 0, pbc off] atom 1: 0 2 5 6 7 25 26 27 30 31 32 +[Step 0, pbc off] atom 2: 1 3 6 7 8 26 27 28 31 32 33 +[Step 0, pbc off] atom 3: 2 4 7 8 9 27 28 29 32 33 34 +[Step 0, pbc off] atom 4: 3 8 9 28 29 33 34 +[Step 0, pbc off] atom 5: 0 1 6 10 11 25 26 30 31 35 36 +[Step 0, pbc off] atom 6: 0 1 2 5 7 10 11 12 25 26 27 30 31 32 35 36 37 +[Step 0, pbc off] atom 7: 1 2 3 6 8 11 12 13 26 27 28 31 32 33 36 37 38 +[Step 0, pbc off] atom 8: 2 3 4 7 9 12 13 14 27 28 29 32 33 34 37 38 39 +[Step 0, pbc off] atom 9: 3 4 8 13 14 28 29 33 34 38 39 +[Step 0, pbc off] atom 10: 5 6 11 15 16 30 31 35 36 40 41 +[Step 0, pbc off] atom 11: 5 6 7 10 12 15 16 17 30 31 32 35 36 37 40 41 42 +[Step 0, pbc off] atom 12: 6 7 8 11 13 16 17 18 31 32 33 36 37 38 41 42 43 +[Step 0, pbc off] atom 13: 7 8 9 12 14 17 18 19 32 33 34 37 38 39 42 43 44 +[Step 0, pbc off] atom 14: 8 9 13 18 19 33 34 38 39 43 44 +[Step 0, pbc off] atom 15: 10 11 16 20 21 35 36 40 41 45 46 +[Step 0, pbc off] atom 16: 10 11 12 15 17 20 21 22 35 36 37 40 41 42 45 46 47 +[Step 0, pbc off] atom 17: 11 12 13 16 18 21 22 23 36 37 38 41 42 43 46 47 48 +[Step 0, pbc off] atom 18: 12 13 14 17 19 22 23 24 37 38 39 42 43 44 47 48 49 +[Step 0, pbc off] atom 19: 13 14 18 23 24 38 39 43 44 48 49 +[Step 0, pbc off] atom 20: 15 16 21 40 41 45 46 +[Step 0, pbc off] atom 21: 15 16 17 20 22 40 41 42 45 46 47 +[Step 0, pbc off] atom 22: 16 17 18 21 23 41 42 43 46 47 48 +[Step 0, pbc off] atom 23: 17 18 19 22 24 42 43 44 47 48 49 +[Step 0, pbc off] atom 24: 18 19 23 43 44 48 49 +[Step 0, pbc off] atom 25: 0 1 5 6 26 30 31 50 51 55 56 +[Step 0, pbc off] atom 26: 0 1 2 5 6 7 25 27 30 31 32 50 51 52 55 56 57 +[Step 0, pbc off] atom 27: 1 2 3 6 7 8 26 28 31 32 33 51 52 53 56 57 58 +[Step 0, pbc off] atom 28: 2 3 4 7 8 9 27 29 32 33 34 52 53 54 57 58 59 +[Step 0, pbc off] atom 29: 3 4 8 9 28 33 34 53 54 58 59 +[Step 0, pbc off] atom 30: 0 1 5 6 10 11 25 26 31 35 36 50 51 55 56 60 61 +[Step 0, pbc off] atom 31: 0 1 2 5 6 7 10 11 12 25 26 27 30 32 35 36 37 50 51 52 55 56 57 60 61 62 +[Step 0, pbc off] atom 32: 1 2 3 6 7 8 11 12 13 26 27 28 31 33 36 37 38 51 52 53 56 57 58 61 62 63 +[Step 0, pbc off] atom 33: 2 3 4 7 8 9 12 13 14 27 28 29 32 34 37 38 39 52 53 54 57 58 59 62 63 64 +[Step 0, pbc off] atom 34: 3 4 8 9 13 14 28 29 33 38 39 53 54 58 59 63 64 +[Step 0, pbc off] atom 35: 5 6 10 11 15 16 30 31 36 40 41 55 56 60 61 65 66 +[Step 0, pbc off] atom 36: 5 6 7 10 11 12 15 16 17 30 31 32 35 37 40 41 42 55 56 57 60 61 62 65 66 67 +[Step 0, pbc off] atom 37: 6 7 8 11 12 13 16 17 18 31 32 33 36 38 41 42 43 56 57 58 61 62 63 66 67 68 +[Step 0, pbc off] atom 38: 7 8 9 12 13 14 17 18 19 32 33 34 37 39 42 43 44 57 58 59 62 63 64 67 68 69 +[Step 0, pbc off] atom 39: 8 9 13 14 18 19 33 34 38 43 44 58 59 63 64 68 69 +[Step 0, pbc off] atom 40: 10 11 15 16 20 21 35 36 41 45 46 60 61 65 66 70 71 +[Step 0, pbc off] atom 41: 10 11 12 15 16 17 20 21 22 35 36 37 40 42 45 46 47 60 61 62 65 66 67 70 71 72 +[Step 0, pbc off] atom 42: 11 12 13 16 17 18 21 22 23 36 37 38 41 43 46 47 48 61 62 63 66 67 68 71 72 73 +[Step 0, pbc off] atom 43: 12 13 14 17 18 19 22 23 24 37 38 39 42 44 47 48 49 62 63 64 67 68 69 72 73 74 +[Step 0, pbc off] atom 44: 13 14 18 19 23 24 38 39 43 48 49 63 64 68 69 73 74 +[Step 0, pbc off] atom 45: 15 16 20 21 40 41 46 65 66 70 71 +[Step 0, pbc off] atom 46: 15 16 17 20 21 22 40 41 42 45 47 65 66 67 70 71 72 +[Step 0, pbc off] atom 47: 16 17 18 21 22 23 41 42 43 46 48 66 67 68 71 72 73 +[Step 0, pbc off] atom 48: 17 18 19 22 23 24 42 43 44 47 49 67 68 69 72 73 74 +[Step 0, pbc off] atom 49: 18 19 23 24 43 44 48 68 69 73 74 +[Step 0, pbc off] atom 50: 25 26 30 31 51 55 56 75 76 80 81 +[Step 0, pbc off] atom 51: 25 26 27 30 31 32 50 52 55 56 57 75 76 77 80 81 82 +[Step 0, pbc off] atom 52: 26 27 28 31 32 33 51 53 56 57 58 76 77 78 81 82 83 +[Step 0, pbc off] atom 53: 27 28 29 32 33 34 52 54 57 58 59 77 78 79 82 83 84 +[Step 0, pbc off] atom 54: 28 29 33 34 53 58 59 78 79 83 84 +[Step 0, pbc off] atom 55: 25 26 30 31 35 36 50 51 56 60 61 75 76 80 81 85 86 +[Step 0, pbc off] atom 56: 25 26 27 30 31 32 35 36 37 50 51 52 55 57 60 61 62 75 76 77 80 81 82 85 86 87 +[Step 0, pbc off] atom 57: 26 27 28 31 32 33 36 37 38 51 52 53 56 58 61 62 63 76 77 78 81 82 83 86 87 88 +[Step 0, pbc off] atom 58: 27 28 29 32 33 34 37 38 39 52 53 54 57 59 62 63 64 77 78 79 82 83 84 87 88 89 +[Step 0, pbc off] atom 59: 28 29 33 34 38 39 53 54 58 63 64 78 79 83 84 88 89 +[Step 0, pbc off] atom 60: 30 31 35 36 40 41 55 56 61 65 66 80 81 85 86 90 91 +[Step 0, pbc off] atom 61: 30 31 32 35 36 37 40 41 42 55 56 57 60 62 65 66 67 80 81 82 85 86 87 90 91 92 +[Step 0, pbc off] atom 62: 31 32 33 36 37 38 41 42 43 56 57 58 61 63 66 67 68 81 82 83 86 87 88 91 92 93 +[Step 0, pbc off] atom 63: 32 33 34 37 38 39 42 43 44 57 58 59 62 64 67 68 69 82 83 84 87 88 89 92 93 94 +[Step 0, pbc off] atom 64: 33 34 38 39 43 44 58 59 63 68 69 83 84 88 89 93 94 +[Step 0, pbc off] atom 65: 35 36 40 41 45 46 60 61 66 70 71 85 86 90 91 95 96 +[Step 0, pbc off] atom 66: 35 36 37 40 41 42 45 46 47 60 61 62 65 67 70 71 72 85 86 87 90 91 92 95 96 97 +[Step 0, pbc off] atom 67: 36 37 38 41 42 43 46 47 48 61 62 63 66 68 71 72 73 86 87 88 91 92 93 96 97 98 +[Step 0, pbc off] atom 68: 37 38 39 42 43 44 47 48 49 62 63 64 67 69 72 73 74 87 88 89 92 93 94 97 98 99 +[Step 0, pbc off] atom 69: 38 39 43 44 48 49 63 64 68 73 74 88 89 93 94 98 99 +[Step 0, pbc off] atom 70: 40 41 45 46 65 66 71 90 91 95 96 +[Step 0, pbc off] atom 71: 40 41 42 45 46 47 65 66 67 70 72 90 91 92 95 96 97 +[Step 0, pbc off] atom 72: 41 42 43 46 47 48 66 67 68 71 73 91 92 93 96 97 98 +[Step 0, pbc off] atom 73: 42 43 44 47 48 49 67 68 69 72 74 92 93 94 97 98 99 +[Step 0, pbc off] atom 74: 43 44 48 49 68 69 73 93 94 98 99 +[Step 0, pbc off] atom 75: 50 51 55 56 76 80 81 100 101 105 106 +[Step 0, pbc off] atom 76: 50 51 52 55 56 57 75 77 80 81 82 100 101 102 105 106 107 +[Step 0, pbc off] atom 77: 51 52 53 56 57 58 76 78 81 82 83 101 102 103 106 107 108 +[Step 0, pbc off] atom 78: 52 53 54 57 58 59 77 79 82 83 84 102 103 104 107 108 109 +[Step 0, pbc off] atom 79: 53 54 58 59 78 83 84 103 104 108 109 +[Step 0, pbc off] atom 80: 50 51 55 56 60 61 75 76 81 85 86 100 101 105 106 110 111 +[Step 0, pbc off] atom 81: 50 51 52 55 56 57 60 61 62 75 76 77 80 82 85 86 87 100 101 102 105 106 107 110 111 112 +[Step 0, pbc off] atom 82: 51 52 53 56 57 58 61 62 63 76 77 78 81 83 86 87 88 101 102 103 106 107 108 111 112 113 +[Step 0, pbc off] atom 83: 52 53 54 57 58 59 62 63 64 77 78 79 82 84 87 88 89 102 103 104 107 108 109 112 113 114 +[Step 0, pbc off] atom 84: 53 54 58 59 63 64 78 79 83 88 89 103 104 108 109 113 114 +[Step 0, pbc off] atom 85: 55 56 60 61 65 66 80 81 86 90 91 105 106 110 111 115 116 +[Step 0, pbc off] atom 86: 55 56 57 60 61 62 65 66 67 80 81 82 85 87 90 91 92 105 106 107 110 111 112 115 116 117 +[Step 0, pbc off] atom 87: 56 57 58 61 62 63 66 67 68 81 82 83 86 88 91 92 93 106 107 108 111 112 113 116 117 118 +[Step 0, pbc off] atom 88: 57 58 59 62 63 64 67 68 69 82 83 84 87 89 92 93 94 107 108 109 112 113 114 117 118 119 +[Step 0, pbc off] atom 89: 58 59 63 64 68 69 83 84 88 93 94 108 109 113 114 118 119 +[Step 0, pbc off] atom 90: 60 61 65 66 70 71 85 86 91 95 96 110 111 115 116 120 121 +[Step 0, pbc off] atom 91: 60 61 62 65 66 67 70 71 72 85 86 87 90 92 95 96 97 110 111 112 115 116 117 120 121 122 +[Step 0, pbc off] atom 92: 61 62 63 66 67 68 71 72 73 86 87 88 91 93 96 97 98 111 112 113 116 117 118 121 122 123 +[Step 0, pbc off] atom 93: 62 63 64 67 68 69 72 73 74 87 88 89 92 94 97 98 99 112 113 114 117 118 119 122 123 124 +[Step 0, pbc off] atom 94: 63 64 68 69 73 74 88 89 93 98 99 113 114 118 119 123 124 +[Step 0, pbc off] atom 95: 65 66 70 71 90 91 96 115 116 120 121 +[Step 0, pbc off] atom 96: 65 66 67 70 71 72 90 91 92 95 97 115 116 117 120 121 122 +[Step 0, pbc off] atom 97: 66 67 68 71 72 73 91 92 93 96 98 116 117 118 121 122 123 +[Step 0, pbc off] atom 98: 67 68 69 72 73 74 92 93 94 97 99 117 118 119 122 123 124 +[Step 0, pbc off] atom 99: 68 69 73 74 93 94 98 118 119 123 124 +[Step 0, pbc off] atom 100: 75 76 80 81 101 105 106 +[Step 0, pbc off] atom 101: 75 76 77 80 81 82 100 102 105 106 107 +[Step 0, pbc off] atom 102: 76 77 78 81 82 83 101 103 106 107 108 +[Step 0, pbc off] atom 103: 77 78 79 82 83 84 102 104 107 108 109 +[Step 0, pbc off] atom 104: 78 79 83 84 103 108 109 +[Step 0, pbc off] atom 105: 75 76 80 81 85 86 100 101 106 110 111 +[Step 0, pbc off] atom 106: 75 76 77 80 81 82 85 86 87 100 101 102 105 107 110 111 112 +[Step 0, pbc off] atom 107: 76 77 78 81 82 83 86 87 88 101 102 103 106 108 111 112 113 +[Step 0, pbc off] atom 108: 77 78 79 82 83 84 87 88 89 102 103 104 107 109 112 113 114 +[Step 0, pbc off] atom 109: 78 79 83 84 88 89 103 104 108 113 114 +[Step 0, pbc off] atom 110: 80 81 85 86 90 91 105 106 111 115 116 +[Step 0, pbc off] atom 111: 80 81 82 85 86 87 90 91 92 105 106 107 110 112 115 116 117 +[Step 0, pbc off] atom 112: 81 82 83 86 87 88 91 92 93 106 107 108 111 113 116 117 118 +[Step 0, pbc off] atom 113: 82 83 84 87 88 89 92 93 94 107 108 109 112 114 117 118 119 +[Step 0, pbc off] atom 114: 83 84 88 89 93 94 108 109 113 118 119 +[Step 0, pbc off] atom 115: 85 86 90 91 95 96 110 111 116 120 121 +[Step 0, pbc off] atom 116: 85 86 87 90 91 92 95 96 97 110 111 112 115 117 120 121 122 +[Step 0, pbc off] atom 117: 86 87 88 91 92 93 96 97 98 111 112 113 116 118 121 122 123 +[Step 0, pbc off] atom 118: 87 88 89 92 93 94 97 98 99 112 113 114 117 119 122 123 124 +[Step 0, pbc off] atom 119: 88 89 93 94 98 99 113 114 118 123 124 +[Step 0, pbc off] atom 120: 90 91 95 96 115 116 121 +[Step 0, pbc off] atom 121: 90 91 92 95 96 97 115 116 117 120 122 +[Step 0, pbc off] atom 122: 91 92 93 96 97 98 116 117 118 121 123 +[Step 0, pbc off] atom 123: 92 93 94 97 98 99 117 118 119 122 124 +[Step 0, pbc off] atom 124: 93 94 98 99 118 119 123 diff --git a/regtest/tools/rt-Neighborlist-SingleList/unitTest_SL_partial.reference b/regtest/tools/rt-Neighborlist-SingleList/unitTest_SL_partial.reference new file mode 100644 index 0000000000..a1dc91c85b --- /dev/null +++ b/regtest/tools/rt-Neighborlist-SingleList/unitTest_SL_partial.reference @@ -0,0 +1,17 @@ +[Reference, pbc off] atom 0: 1 3 +[Reference, pbc off] atom 1: 0 2 2 4 10 +[Reference, pbc off] atom 2: 1 1 2 2 5 5 +[Reference, pbc off] atom 3: 0 4 6 12 +[Reference, pbc off] atom 4: 1 3 5 +[Reference, pbc off] atom 5: 2 2 4 8 8 14 +[Reference, pbc off] atom 6: 3 +[Reference, pbc off] atom 8: 5 5 8 8 +[Reference, pbc off] atom 10: 1 +[Reference, pbc off] atom 12: 3 +[Reference, pbc off] atom 14: 5 23 +[Reference, pbc off] atom 16: 25 +[Reference, pbc off] atom 20: 23 +[Reference, pbc off] atom 22: 23 25 +[Reference, pbc off] atom 23: 14 20 22 +[Reference, pbc off] atom 24: 25 +[Reference, pbc off] atom 25: 16 22 24 diff --git a/regtest/tools/rt-Neighborlist-SingleList/unitTest_SL_pbc.reference b/regtest/tools/rt-Neighborlist-SingleList/unitTest_SL_pbc.reference new file mode 100644 index 0000000000..1494992c35 --- /dev/null +++ b/regtest/tools/rt-Neighborlist-SingleList/unitTest_SL_pbc.reference @@ -0,0 +1,125 @@ +[Step 0, pbc on] atom 0: 1 4 5 6 9 20 21 24 25 26 29 30 31 34 45 46 49 100 101 104 105 106 109 120 121 124 +[Step 0, pbc on] atom 1: 0 2 5 6 7 20 21 22 25 26 27 30 31 32 45 46 47 100 101 102 105 106 107 120 121 122 +[Step 0, pbc on] atom 2: 1 3 6 7 8 21 22 23 26 27 28 31 32 33 46 47 48 101 102 103 106 107 108 121 122 123 +[Step 0, pbc on] atom 3: 2 4 7 8 9 22 23 24 27 28 29 32 33 34 47 48 49 102 103 104 107 108 109 122 123 124 +[Step 0, pbc on] atom 4: 0 3 5 8 9 20 23 24 25 28 29 30 33 34 45 48 49 100 103 104 105 108 109 120 123 124 +[Step 0, pbc on] atom 5: 0 1 4 6 9 10 11 14 25 26 29 30 31 34 35 36 39 100 101 104 105 106 109 110 111 114 +[Step 0, pbc on] atom 6: 0 1 2 5 7 10 11 12 25 26 27 30 31 32 35 36 37 100 101 102 105 106 107 110 111 112 +[Step 0, pbc on] atom 7: 1 2 3 6 8 11 12 13 26 27 28 31 32 33 36 37 38 101 102 103 106 107 108 111 112 113 +[Step 0, pbc on] atom 8: 2 3 4 7 9 12 13 14 27 28 29 32 33 34 37 38 39 102 103 104 107 108 109 112 113 114 +[Step 0, pbc on] atom 9: 0 3 4 5 8 10 13 14 25 28 29 30 33 34 35 38 39 100 103 104 105 108 109 110 113 114 +[Step 0, pbc on] atom 10: 5 6 9 11 14 15 16 19 30 31 34 35 36 39 40 41 44 105 106 109 110 111 114 115 116 119 +[Step 0, pbc on] atom 11: 5 6 7 10 12 15 16 17 30 31 32 35 36 37 40 41 42 105 106 107 110 111 112 115 116 117 +[Step 0, pbc on] atom 12: 6 7 8 11 13 16 17 18 31 32 33 36 37 38 41 42 43 106 107 108 111 112 113 116 117 118 +[Step 0, pbc on] atom 13: 7 8 9 12 14 17 18 19 32 33 34 37 38 39 42 43 44 107 108 109 112 113 114 117 118 119 +[Step 0, pbc on] atom 14: 5 8 9 10 13 15 18 19 30 33 34 35 38 39 40 43 44 105 108 109 110 113 114 115 118 119 +[Step 0, pbc on] atom 15: 10 11 14 16 19 20 21 24 35 36 39 40 41 44 45 46 49 110 111 114 115 116 119 120 121 124 +[Step 0, pbc on] atom 16: 10 11 12 15 17 20 21 22 35 36 37 40 41 42 45 46 47 110 111 112 115 116 117 120 121 122 +[Step 0, pbc on] atom 17: 11 12 13 16 18 21 22 23 36 37 38 41 42 43 46 47 48 111 112 113 116 117 118 121 122 123 +[Step 0, pbc on] atom 18: 12 13 14 17 19 22 23 24 37 38 39 42 43 44 47 48 49 112 113 114 117 118 119 122 123 124 +[Step 0, pbc on] atom 19: 10 13 14 15 18 20 23 24 35 38 39 40 43 44 45 48 49 110 113 114 115 118 119 120 123 124 +[Step 0, pbc on] atom 20: 0 1 4 15 16 19 21 24 25 26 29 40 41 44 45 46 49 100 101 104 115 116 119 120 121 124 +[Step 0, pbc on] atom 21: 0 1 2 15 16 17 20 22 25 26 27 40 41 42 45 46 47 100 101 102 115 116 117 120 121 122 +[Step 0, pbc on] atom 22: 1 2 3 16 17 18 21 23 26 27 28 41 42 43 46 47 48 101 102 103 116 117 118 121 122 123 +[Step 0, pbc on] atom 23: 2 3 4 17 18 19 22 24 27 28 29 42 43 44 47 48 49 102 103 104 117 118 119 122 123 124 +[Step 0, pbc on] atom 24: 0 3 4 15 18 19 20 23 25 28 29 40 43 44 45 48 49 100 103 104 115 118 119 120 123 124 +[Step 0, pbc on] atom 25: 0 1 4 5 6 9 20 21 24 26 29 30 31 34 45 46 49 50 51 54 55 56 59 70 71 74 +[Step 0, pbc on] atom 26: 0 1 2 5 6 7 20 21 22 25 27 30 31 32 45 46 47 50 51 52 55 56 57 70 71 72 +[Step 0, pbc on] atom 27: 1 2 3 6 7 8 21 22 23 26 28 31 32 33 46 47 48 51 52 53 56 57 58 71 72 73 +[Step 0, pbc on] atom 28: 2 3 4 7 8 9 22 23 24 27 29 32 33 34 47 48 49 52 53 54 57 58 59 72 73 74 +[Step 0, pbc on] atom 29: 0 3 4 5 8 9 20 23 24 25 28 30 33 34 45 48 49 50 53 54 55 58 59 70 73 74 +[Step 0, pbc on] atom 30: 0 1 4 5 6 9 10 11 14 25 26 29 31 34 35 36 39 50 51 54 55 56 59 60 61 64 +[Step 0, pbc on] atom 31: 0 1 2 5 6 7 10 11 12 25 26 27 30 32 35 36 37 50 51 52 55 56 57 60 61 62 +[Step 0, pbc on] atom 32: 1 2 3 6 7 8 11 12 13 26 27 28 31 33 36 37 38 51 52 53 56 57 58 61 62 63 +[Step 0, pbc on] atom 33: 2 3 4 7 8 9 12 13 14 27 28 29 32 34 37 38 39 52 53 54 57 58 59 62 63 64 +[Step 0, pbc on] atom 34: 0 3 4 5 8 9 10 13 14 25 28 29 30 33 35 38 39 50 53 54 55 58 59 60 63 64 +[Step 0, pbc on] atom 35: 5 6 9 10 11 14 15 16 19 30 31 34 36 39 40 41 44 55 56 59 60 61 64 65 66 69 +[Step 0, pbc on] atom 36: 5 6 7 10 11 12 15 16 17 30 31 32 35 37 40 41 42 55 56 57 60 61 62 65 66 67 +[Step 0, pbc on] atom 37: 6 7 8 11 12 13 16 17 18 31 32 33 36 38 41 42 43 56 57 58 61 62 63 66 67 68 +[Step 0, pbc on] atom 38: 7 8 9 12 13 14 17 18 19 32 33 34 37 39 42 43 44 57 58 59 62 63 64 67 68 69 +[Step 0, pbc on] atom 39: 5 8 9 10 13 14 15 18 19 30 33 34 35 38 40 43 44 55 58 59 60 63 64 65 68 69 +[Step 0, pbc on] atom 40: 10 11 14 15 16 19 20 21 24 35 36 39 41 44 45 46 49 60 61 64 65 66 69 70 71 74 +[Step 0, pbc on] atom 41: 10 11 12 15 16 17 20 21 22 35 36 37 40 42 45 46 47 60 61 62 65 66 67 70 71 72 +[Step 0, pbc on] atom 42: 11 12 13 16 17 18 21 22 23 36 37 38 41 43 46 47 48 61 62 63 66 67 68 71 72 73 +[Step 0, pbc on] atom 43: 12 13 14 17 18 19 22 23 24 37 38 39 42 44 47 48 49 62 63 64 67 68 69 72 73 74 +[Step 0, pbc on] atom 44: 10 13 14 15 18 19 20 23 24 35 38 39 40 43 45 48 49 60 63 64 65 68 69 70 73 74 +[Step 0, pbc on] atom 45: 0 1 4 15 16 19 20 21 24 25 26 29 40 41 44 46 49 50 51 54 65 66 69 70 71 74 +[Step 0, pbc on] atom 46: 0 1 2 15 16 17 20 21 22 25 26 27 40 41 42 45 47 50 51 52 65 66 67 70 71 72 +[Step 0, pbc on] atom 47: 1 2 3 16 17 18 21 22 23 26 27 28 41 42 43 46 48 51 52 53 66 67 68 71 72 73 +[Step 0, pbc on] atom 48: 2 3 4 17 18 19 22 23 24 27 28 29 42 43 44 47 49 52 53 54 67 68 69 72 73 74 +[Step 0, pbc on] atom 49: 0 3 4 15 18 19 20 23 24 25 28 29 40 43 44 45 48 50 53 54 65 68 69 70 73 74 +[Step 0, pbc on] atom 50: 25 26 29 30 31 34 45 46 49 51 54 55 56 59 70 71 74 75 76 79 80 81 84 95 96 99 +[Step 0, pbc on] atom 51: 25 26 27 30 31 32 45 46 47 50 52 55 56 57 70 71 72 75 76 77 80 81 82 95 96 97 +[Step 0, pbc on] atom 52: 26 27 28 31 32 33 46 47 48 51 53 56 57 58 71 72 73 76 77 78 81 82 83 96 97 98 +[Step 0, pbc on] atom 53: 27 28 29 32 33 34 47 48 49 52 54 57 58 59 72 73 74 77 78 79 82 83 84 97 98 99 +[Step 0, pbc on] atom 54: 25 28 29 30 33 34 45 48 49 50 53 55 58 59 70 73 74 75 78 79 80 83 84 95 98 99 +[Step 0, pbc on] atom 55: 25 26 29 30 31 34 35 36 39 50 51 54 56 59 60 61 64 75 76 79 80 81 84 85 86 89 +[Step 0, pbc on] atom 56: 25 26 27 30 31 32 35 36 37 50 51 52 55 57 60 61 62 75 76 77 80 81 82 85 86 87 +[Step 0, pbc on] atom 57: 26 27 28 31 32 33 36 37 38 51 52 53 56 58 61 62 63 76 77 78 81 82 83 86 87 88 +[Step 0, pbc on] atom 58: 27 28 29 32 33 34 37 38 39 52 53 54 57 59 62 63 64 77 78 79 82 83 84 87 88 89 +[Step 0, pbc on] atom 59: 25 28 29 30 33 34 35 38 39 50 53 54 55 58 60 63 64 75 78 79 80 83 84 85 88 89 +[Step 0, pbc on] atom 60: 30 31 34 35 36 39 40 41 44 55 56 59 61 64 65 66 69 80 81 84 85 86 89 90 91 94 +[Step 0, pbc on] atom 61: 30 31 32 35 36 37 40 41 42 55 56 57 60 62 65 66 67 80 81 82 85 86 87 90 91 92 +[Step 0, pbc on] atom 62: 31 32 33 36 37 38 41 42 43 56 57 58 61 63 66 67 68 81 82 83 86 87 88 91 92 93 +[Step 0, pbc on] atom 63: 32 33 34 37 38 39 42 43 44 57 58 59 62 64 67 68 69 82 83 84 87 88 89 92 93 94 +[Step 0, pbc on] atom 64: 30 33 34 35 38 39 40 43 44 55 58 59 60 63 65 68 69 80 83 84 85 88 89 90 93 94 +[Step 0, pbc on] atom 65: 35 36 39 40 41 44 45 46 49 60 61 64 66 69 70 71 74 85 86 89 90 91 94 95 96 99 +[Step 0, pbc on] atom 66: 35 36 37 40 41 42 45 46 47 60 61 62 65 67 70 71 72 85 86 87 90 91 92 95 96 97 +[Step 0, pbc on] atom 67: 36 37 38 41 42 43 46 47 48 61 62 63 66 68 71 72 73 86 87 88 91 92 93 96 97 98 +[Step 0, pbc on] atom 68: 37 38 39 42 43 44 47 48 49 62 63 64 67 69 72 73 74 87 88 89 92 93 94 97 98 99 +[Step 0, pbc on] atom 69: 35 38 39 40 43 44 45 48 49 60 63 64 65 68 70 73 74 85 88 89 90 93 94 95 98 99 +[Step 0, pbc on] atom 70: 25 26 29 40 41 44 45 46 49 50 51 54 65 66 69 71 74 75 76 79 90 91 94 95 96 99 +[Step 0, pbc on] atom 71: 25 26 27 40 41 42 45 46 47 50 51 52 65 66 67 70 72 75 76 77 90 91 92 95 96 97 +[Step 0, pbc on] atom 72: 26 27 28 41 42 43 46 47 48 51 52 53 66 67 68 71 73 76 77 78 91 92 93 96 97 98 +[Step 0, pbc on] atom 73: 27 28 29 42 43 44 47 48 49 52 53 54 67 68 69 72 74 77 78 79 92 93 94 97 98 99 +[Step 0, pbc on] atom 74: 25 28 29 40 43 44 45 48 49 50 53 54 65 68 69 70 73 75 78 79 90 93 94 95 98 99 +[Step 0, pbc on] atom 75: 50 51 54 55 56 59 70 71 74 76 79 80 81 84 95 96 99 100 101 104 105 106 109 120 121 124 +[Step 0, pbc on] atom 76: 50 51 52 55 56 57 70 71 72 75 77 80 81 82 95 96 97 100 101 102 105 106 107 120 121 122 +[Step 0, pbc on] atom 77: 51 52 53 56 57 58 71 72 73 76 78 81 82 83 96 97 98 101 102 103 106 107 108 121 122 123 +[Step 0, pbc on] atom 78: 52 53 54 57 58 59 72 73 74 77 79 82 83 84 97 98 99 102 103 104 107 108 109 122 123 124 +[Step 0, pbc on] atom 79: 50 53 54 55 58 59 70 73 74 75 78 80 83 84 95 98 99 100 103 104 105 108 109 120 123 124 +[Step 0, pbc on] atom 80: 50 51 54 55 56 59 60 61 64 75 76 79 81 84 85 86 89 100 101 104 105 106 109 110 111 114 +[Step 0, pbc on] atom 81: 50 51 52 55 56 57 60 61 62 75 76 77 80 82 85 86 87 100 101 102 105 106 107 110 111 112 +[Step 0, pbc on] atom 82: 51 52 53 56 57 58 61 62 63 76 77 78 81 83 86 87 88 101 102 103 106 107 108 111 112 113 +[Step 0, pbc on] atom 83: 52 53 54 57 58 59 62 63 64 77 78 79 82 84 87 88 89 102 103 104 107 108 109 112 113 114 +[Step 0, pbc on] atom 84: 50 53 54 55 58 59 60 63 64 75 78 79 80 83 85 88 89 100 103 104 105 108 109 110 113 114 +[Step 0, pbc on] atom 85: 55 56 59 60 61 64 65 66 69 80 81 84 86 89 90 91 94 105 106 109 110 111 114 115 116 119 +[Step 0, pbc on] atom 86: 55 56 57 60 61 62 65 66 67 80 81 82 85 87 90 91 92 105 106 107 110 111 112 115 116 117 +[Step 0, pbc on] atom 87: 56 57 58 61 62 63 66 67 68 81 82 83 86 88 91 92 93 106 107 108 111 112 113 116 117 118 +[Step 0, pbc on] atom 88: 57 58 59 62 63 64 67 68 69 82 83 84 87 89 92 93 94 107 108 109 112 113 114 117 118 119 +[Step 0, pbc on] atom 89: 55 58 59 60 63 64 65 68 69 80 83 84 85 88 90 93 94 105 108 109 110 113 114 115 118 119 +[Step 0, pbc on] atom 90: 60 61 64 65 66 69 70 71 74 85 86 89 91 94 95 96 99 110 111 114 115 116 119 120 121 124 +[Step 0, pbc on] atom 91: 60 61 62 65 66 67 70 71 72 85 86 87 90 92 95 96 97 110 111 112 115 116 117 120 121 122 +[Step 0, pbc on] atom 92: 61 62 63 66 67 68 71 72 73 86 87 88 91 93 96 97 98 111 112 113 116 117 118 121 122 123 +[Step 0, pbc on] atom 93: 62 63 64 67 68 69 72 73 74 87 88 89 92 94 97 98 99 112 113 114 117 118 119 122 123 124 +[Step 0, pbc on] atom 94: 60 63 64 65 68 69 70 73 74 85 88 89 90 93 95 98 99 110 113 114 115 118 119 120 123 124 +[Step 0, pbc on] atom 95: 50 51 54 65 66 69 70 71 74 75 76 79 90 91 94 96 99 100 101 104 115 116 119 120 121 124 +[Step 0, pbc on] atom 96: 50 51 52 65 66 67 70 71 72 75 76 77 90 91 92 95 97 100 101 102 115 116 117 120 121 122 +[Step 0, pbc on] atom 97: 51 52 53 66 67 68 71 72 73 76 77 78 91 92 93 96 98 101 102 103 116 117 118 121 122 123 +[Step 0, pbc on] atom 98: 52 53 54 67 68 69 72 73 74 77 78 79 92 93 94 97 99 102 103 104 117 118 119 122 123 124 +[Step 0, pbc on] atom 99: 50 53 54 65 68 69 70 73 74 75 78 79 90 93 94 95 98 100 103 104 115 118 119 120 123 124 +[Step 0, pbc on] atom 100: 0 1 4 5 6 9 20 21 24 75 76 79 80 81 84 95 96 99 101 104 105 106 109 120 121 124 +[Step 0, pbc on] atom 101: 0 1 2 5 6 7 20 21 22 75 76 77 80 81 82 95 96 97 100 102 105 106 107 120 121 122 +[Step 0, pbc on] atom 102: 1 2 3 6 7 8 21 22 23 76 77 78 81 82 83 96 97 98 101 103 106 107 108 121 122 123 +[Step 0, pbc on] atom 103: 2 3 4 7 8 9 22 23 24 77 78 79 82 83 84 97 98 99 102 104 107 108 109 122 123 124 +[Step 0, pbc on] atom 104: 0 3 4 5 8 9 20 23 24 75 78 79 80 83 84 95 98 99 100 103 105 108 109 120 123 124 +[Step 0, pbc on] atom 105: 0 1 4 5 6 9 10 11 14 75 76 79 80 81 84 85 86 89 100 101 104 106 109 110 111 114 +[Step 0, pbc on] atom 106: 0 1 2 5 6 7 10 11 12 75 76 77 80 81 82 85 86 87 100 101 102 105 107 110 111 112 +[Step 0, pbc on] atom 107: 1 2 3 6 7 8 11 12 13 76 77 78 81 82 83 86 87 88 101 102 103 106 108 111 112 113 +[Step 0, pbc on] atom 108: 2 3 4 7 8 9 12 13 14 77 78 79 82 83 84 87 88 89 102 103 104 107 109 112 113 114 +[Step 0, pbc on] atom 109: 0 3 4 5 8 9 10 13 14 75 78 79 80 83 84 85 88 89 100 103 104 105 108 110 113 114 +[Step 0, pbc on] atom 110: 5 6 9 10 11 14 15 16 19 80 81 84 85 86 89 90 91 94 105 106 109 111 114 115 116 119 +[Step 0, pbc on] atom 111: 5 6 7 10 11 12 15 16 17 80 81 82 85 86 87 90 91 92 105 106 107 110 112 115 116 117 +[Step 0, pbc on] atom 112: 6 7 8 11 12 13 16 17 18 81 82 83 86 87 88 91 92 93 106 107 108 111 113 116 117 118 +[Step 0, pbc on] atom 113: 7 8 9 12 13 14 17 18 19 82 83 84 87 88 89 92 93 94 107 108 109 112 114 117 118 119 +[Step 0, pbc on] atom 114: 5 8 9 10 13 14 15 18 19 80 83 84 85 88 89 90 93 94 105 108 109 110 113 115 118 119 +[Step 0, pbc on] atom 115: 10 11 14 15 16 19 20 21 24 85 86 89 90 91 94 95 96 99 110 111 114 116 119 120 121 124 +[Step 0, pbc on] atom 116: 10 11 12 15 16 17 20 21 22 85 86 87 90 91 92 95 96 97 110 111 112 115 117 120 121 122 +[Step 0, pbc on] atom 117: 11 12 13 16 17 18 21 22 23 86 87 88 91 92 93 96 97 98 111 112 113 116 118 121 122 123 +[Step 0, pbc on] atom 118: 12 13 14 17 18 19 22 23 24 87 88 89 92 93 94 97 98 99 112 113 114 117 119 122 123 124 +[Step 0, pbc on] atom 119: 10 13 14 15 18 19 20 23 24 85 88 89 90 93 94 95 98 99 110 113 114 115 118 120 123 124 +[Step 0, pbc on] atom 120: 0 1 4 15 16 19 20 21 24 75 76 79 90 91 94 95 96 99 100 101 104 115 116 119 121 124 +[Step 0, pbc on] atom 121: 0 1 2 15 16 17 20 21 22 75 76 77 90 91 92 95 96 97 100 101 102 115 116 117 120 122 +[Step 0, pbc on] atom 122: 1 2 3 16 17 18 21 22 23 76 77 78 91 92 93 96 97 98 101 102 103 116 117 118 121 123 +[Step 0, pbc on] atom 123: 2 3 4 17 18 19 22 23 24 77 78 79 92 93 94 97 98 99 102 103 104 117 118 119 122 124 +[Step 0, pbc on] atom 124: 0 3 4 15 18 19 20 23 24 75 78 79 90 93 94 95 98 99 100 103 104 115 118 119 120 123 diff --git a/regtest/tools/rt-NeighborlistCells/Makefile b/regtest/tools/rt-NeighborlistCells/Makefile new file mode 100644 index 0000000000..3703b27cea --- /dev/null +++ b/regtest/tools/rt-NeighborlistCells/Makefile @@ -0,0 +1 @@ +include ../../scripts/test.make diff --git a/regtest/tools/rt-NeighborlistCells/config b/regtest/tools/rt-NeighborlistCells/config new file mode 100644 index 0000000000..08a23b38f0 --- /dev/null +++ b/regtest/tools/rt-NeighborlistCells/config @@ -0,0 +1,2 @@ +type=make +tools="frameGenerator nlTools" diff --git a/regtest/tools/rt-NeighborlistCells/main.cpp b/regtest/tools/rt-NeighborlistCells/main.cpp new file mode 100644 index 0000000000..320dd91712 --- /dev/null +++ b/regtest/tools/rt-NeighborlistCells/main.cpp @@ -0,0 +1,105 @@ +#include "plumed/tools/AtomNumber.h" +#include "plumed/tools/Communicator.h" +#include "plumed/tools/NeighborList.h" +#include "plumed/tools/Pbc.h" +#include "plumed/tools/AtomDistribution.h" + +#include "frameGenerator.h" +#include "nlTools.h" + +#include +#include +#include + +using PLMD::test::printNeighbors; + +#define check(arg) (((arg)) ? "pass\n" : "not pass\n") + +constexpr bool serial = true; +void testSingleList(bool do_pbc, std::ostream& ofs); +void testDoubleList(bool do_pbc, std::ostream& ofs); +void testPairList(bool do_pbc, std::ostream& ofs); + +int main(int, char **) { + { + std::ofstream ofs("unitTest_SL"); + testSingleList(false,ofs); + } + { + std::ofstream ofs("unitTest_SL_pbc"); + testSingleList(true,ofs); + } + { + std::ofstream ofs("unitTest_DL"); + testDoubleList(false,ofs); + } + { + std::ofstream ofs("unitTest_DL_pbc"); + testDoubleList(true,ofs); + } +} + +void testSingleList(const bool do_pbc, std::ostream& ofs) { + using namespace PLMD; + Pbc pbc{}; + Communicator cm{}; + frameGenerator md(5*5*5,"sc"); + std::vector atoms(5*5*5); + auto d = AtomDistribution::getAtomDistribution("sc"); +//getting some base informations + Tensor mybox=md.getBox(); + pbc.setBox(mybox); + double cutoff=(mybox[0][0]/5)*1.999; + std::vector indexes(atoms.size()); + std::generate(indexes.begin(),indexes.end(), + [i=0]() mutable {return AtomNumber().setIndex(i++);}); + auto nl= NeighborList(indexes, + serial, + do_pbc, + pbc, + cm, + cutoff, + 1, + true);//doCells + std::vector atoms_indexed = md.requestAtoms(nl.getFullAtomList()); + nl.update(atoms_indexed); + auto title = std::string("Single list, pbc ") +((do_pbc)?"on":"off"); + printNeighbors(title,nl,md.size(),ofs); +} + +void testDoubleList(const bool do_pbc, std::ostream& ofs) { + using namespace PLMD; + Pbc pbc{}; + Communicator cm{}; + frameGenerator md(5*5*5-1,"sc"); + std::vector atoms(5*5*5-1); +//getting some base informations + Tensor mybox=md.getBox(); + pbc.setBox(mybox); + double cutoff=(mybox[0][0]/5)*1.999; + + std::vector indexesA(atoms.size()/2); + std::vector indexesB(atoms.size()/2); + std::generate(indexesA.begin(),indexesA.end(), + [i=0]() mutable {auto x= AtomNumber().setIndex(i); i+=2; return x;} + ); + + std::generate(indexesB.begin(),indexesB.end(), + [i=1]() mutable {auto x= AtomNumber().setIndex(i); i+=2; return x;} + ); + + auto nl= NeighborList(indexesA,indexesB, + serial, + false,//do_pair + do_pbc, + pbc, + cm, + cutoff, + 1, + true);//doCells + + std::vector atoms_indexed = md.requestAtoms(nl.getFullAtomList()); + nl.update(atoms_indexed); + auto title = std::string("Two lists, pbc ") +((do_pbc)?"on":"off"); + printNeighbors(title,nl,md.size(),ofs); +} diff --git a/regtest/tools/rt-NeighborlistCells/unitTest_DL.reference b/regtest/tools/rt-NeighborlistCells/unitTest_DL.reference new file mode 100644 index 0000000000..9cdc4a3e98 --- /dev/null +++ b/regtest/tools/rt-NeighborlistCells/unitTest_DL.reference @@ -0,0 +1,124 @@ +[Two lists, pbc off] atom 0: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc off] atom 1: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc off] atom 2: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc off] atom 3: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc off] atom 4: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc off] atom 5: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc off] atom 6: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc off] atom 7: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc off] atom 8: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc off] atom 9: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc off] atom 10: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc off] atom 11: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc off] atom 12: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc off] atom 13: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc off] atom 14: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc off] atom 15: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc off] atom 16: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc off] atom 17: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc off] atom 18: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc off] atom 19: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc off] atom 20: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc off] atom 21: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc off] atom 22: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc off] atom 23: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc off] atom 24: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc off] atom 25: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc off] atom 26: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc off] atom 27: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc off] atom 28: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc off] atom 29: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc off] atom 30: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc off] atom 31: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc off] atom 32: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc off] atom 33: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc off] atom 34: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc off] atom 35: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc off] atom 36: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc off] atom 37: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc off] atom 38: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc off] atom 39: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc off] atom 40: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc off] atom 41: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc off] atom 42: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc off] atom 43: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc off] atom 44: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc off] atom 45: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc off] atom 46: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc off] atom 47: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc off] atom 48: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc off] atom 49: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc off] atom 50: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc off] atom 51: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc off] atom 52: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc off] atom 53: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc off] atom 54: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc off] atom 55: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc off] atom 56: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc off] atom 57: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc off] atom 58: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc off] atom 59: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc off] atom 60: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc off] atom 61: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc off] atom 62: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc off] atom 63: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc off] atom 64: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc off] atom 65: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc off] atom 66: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc off] atom 67: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc off] atom 68: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc off] atom 69: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc off] atom 70: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc off] atom 71: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc off] atom 72: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc off] atom 73: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc off] atom 74: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc off] atom 75: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc off] atom 76: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc off] atom 77: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc off] atom 78: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc off] atom 79: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc off] atom 80: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc off] atom 81: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc off] atom 82: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc off] atom 83: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc off] atom 84: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc off] atom 85: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc off] atom 86: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc off] atom 87: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc off] atom 88: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc off] atom 89: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc off] atom 90: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc off] atom 91: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc off] atom 92: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc off] atom 93: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc off] atom 94: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc off] atom 95: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc off] atom 96: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc off] atom 97: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc off] atom 98: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc off] atom 99: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc off] atom 100: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc off] atom 101: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc off] atom 102: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc off] atom 103: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc off] atom 104: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc off] atom 105: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc off] atom 106: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc off] atom 107: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc off] atom 108: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc off] atom 109: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc off] atom 110: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc off] atom 111: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc off] atom 112: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc off] atom 113: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc off] atom 114: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc off] atom 115: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc off] atom 116: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc off] atom 117: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc off] atom 118: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc off] atom 119: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc off] atom 120: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc off] atom 121: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc off] atom 122: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc off] atom 123: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 diff --git a/regtest/tools/rt-NeighborlistCells/unitTest_DL_pbc.reference b/regtest/tools/rt-NeighborlistCells/unitTest_DL_pbc.reference new file mode 100644 index 0000000000..7ef737f55b --- /dev/null +++ b/regtest/tools/rt-NeighborlistCells/unitTest_DL_pbc.reference @@ -0,0 +1,124 @@ +[Two lists, pbc on] atom 0: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc on] atom 1: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc on] atom 2: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc on] atom 3: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc on] atom 4: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc on] atom 5: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc on] atom 6: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc on] atom 7: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc on] atom 8: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc on] atom 9: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc on] atom 10: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc on] atom 11: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc on] atom 12: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc on] atom 13: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc on] atom 14: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc on] atom 15: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc on] atom 16: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc on] atom 17: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc on] atom 18: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc on] atom 19: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc on] atom 20: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc on] atom 21: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc on] atom 22: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc on] atom 23: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc on] atom 24: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc on] atom 25: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc on] atom 26: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc on] atom 27: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc on] atom 28: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc on] atom 29: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc on] atom 30: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc on] atom 31: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc on] atom 32: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc on] atom 33: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc on] atom 34: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc on] atom 35: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc on] atom 36: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc on] atom 37: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc on] atom 38: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc on] atom 39: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc on] atom 40: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc on] atom 41: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc on] atom 42: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc on] atom 43: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc on] atom 44: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc on] atom 45: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc on] atom 46: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc on] atom 47: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc on] atom 48: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc on] atom 49: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc on] atom 50: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc on] atom 51: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc on] atom 52: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc on] atom 53: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc on] atom 54: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc on] atom 55: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc on] atom 56: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc on] atom 57: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc on] atom 58: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc on] atom 59: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc on] atom 60: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc on] atom 61: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc on] atom 62: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc on] atom 63: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc on] atom 64: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc on] atom 65: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc on] atom 66: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc on] atom 67: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc on] atom 68: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc on] atom 69: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc on] atom 70: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc on] atom 71: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc on] atom 72: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc on] atom 73: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc on] atom 74: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc on] atom 75: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc on] atom 76: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc on] atom 77: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc on] atom 78: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc on] atom 79: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc on] atom 80: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc on] atom 81: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc on] atom 82: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc on] atom 83: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc on] atom 84: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc on] atom 85: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc on] atom 86: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc on] atom 87: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc on] atom 88: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc on] atom 89: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc on] atom 90: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc on] atom 91: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc on] atom 92: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc on] atom 93: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc on] atom 94: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc on] atom 95: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc on] atom 96: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc on] atom 97: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc on] atom 98: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc on] atom 99: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc on] atom 100: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc on] atom 101: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc on] atom 102: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc on] atom 103: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc on] atom 104: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc on] atom 105: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc on] atom 106: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc on] atom 107: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc on] atom 108: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc on] atom 109: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc on] atom 110: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc on] atom 111: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc on] atom 112: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc on] atom 113: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc on] atom 114: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc on] atom 115: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc on] atom 116: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc on] atom 117: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc on] atom 118: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc on] atom 119: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc on] atom 120: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc on] atom 121: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 +[Two lists, pbc on] atom 122: 1 3 5 7 9 11 13 15 17 19 21 23 25 27 29 31 33 35 37 39 41 43 45 47 49 51 53 55 57 59 61 63 65 67 69 71 73 75 77 79 81 83 85 87 89 91 93 95 97 99 101 103 105 107 109 111 113 115 117 119 121 123 +[Two lists, pbc on] atom 123: 0 2 4 6 8 10 12 14 16 18 20 22 24 26 28 30 32 34 36 38 40 42 44 46 48 50 52 54 56 58 60 62 64 66 68 70 72 74 76 78 80 82 84 86 88 90 92 94 96 98 100 102 104 106 108 110 112 114 116 118 120 122 diff --git a/regtest/tools/rt-NeighborlistCells/unitTest_SL.reference b/regtest/tools/rt-NeighborlistCells/unitTest_SL.reference new file mode 100644 index 0000000000..a7e5c219fe --- /dev/null +++ b/regtest/tools/rt-NeighborlistCells/unitTest_SL.reference @@ -0,0 +1,125 @@ +[Single list, pbc off] atom 0: 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 1: 0 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 2: 0 1 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 3: 0 1 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 4: 0 1 2 3 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 5: 0 1 2 3 4 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 6: 0 1 2 3 4 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 7: 0 1 2 3 4 5 6 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 8: 0 1 2 3 4 5 6 7 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 9: 0 1 2 3 4 5 6 7 8 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 10: 0 1 2 3 4 5 6 7 8 9 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 11: 0 1 2 3 4 5 6 7 8 9 10 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 12: 0 1 2 3 4 5 6 7 8 9 10 11 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 13: 0 1 2 3 4 5 6 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 14: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 15: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 16: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 17: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 18: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 19: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 20: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 21: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 22: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 23: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 24: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 25: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 26: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 27: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 28: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 29: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 30: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 31: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 32: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 33: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 34: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 35: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 36: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 37: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 38: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 39: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 40: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 41: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 42: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 43: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 44: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 45: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 46: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 47: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 48: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 49: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 50: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 51: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 52: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 53: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 54: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 55: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 56: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 57: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 58: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 59: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 60: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 61: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 62: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 63: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 64: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 65: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 66: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 67: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 68: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 69: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 70: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 71: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 72: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 73: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 74: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 75: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 76: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 77: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 78: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 79: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 80: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 81: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 82: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 83: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 84: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 85: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 86: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 87: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 88: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 89: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 90: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 91: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 92: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 93: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 94: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 95: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 96: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 97: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 98: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 99: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 100: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 101: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 102: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 103: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 104: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 105: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 106: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 107: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 108: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 109: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 110: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 111: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 112: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 113: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 114: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 115: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 116 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 116: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 117 118 119 120 121 122 123 124 +[Single list, pbc off] atom 117: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 118 119 120 121 122 123 124 +[Single list, pbc off] atom 118: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 119 120 121 122 123 124 +[Single list, pbc off] atom 119: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 120 121 122 123 124 +[Single list, pbc off] atom 120: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 121 122 123 124 +[Single list, pbc off] atom 121: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 122 123 124 +[Single list, pbc off] atom 122: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 123 124 +[Single list, pbc off] atom 123: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 124 +[Single list, pbc off] atom 124: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 diff --git a/regtest/tools/rt-NeighborlistCells/unitTest_SL_pbc.reference b/regtest/tools/rt-NeighborlistCells/unitTest_SL_pbc.reference new file mode 100644 index 0000000000..cfbaac17ca --- /dev/null +++ b/regtest/tools/rt-NeighborlistCells/unitTest_SL_pbc.reference @@ -0,0 +1,125 @@ +[Single list, pbc on] atom 0: 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 1: 0 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 2: 0 1 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 3: 0 1 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 4: 0 1 2 3 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 5: 0 1 2 3 4 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 6: 0 1 2 3 4 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 7: 0 1 2 3 4 5 6 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 8: 0 1 2 3 4 5 6 7 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 9: 0 1 2 3 4 5 6 7 8 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 10: 0 1 2 3 4 5 6 7 8 9 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 11: 0 1 2 3 4 5 6 7 8 9 10 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 12: 0 1 2 3 4 5 6 7 8 9 10 11 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 13: 0 1 2 3 4 5 6 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 14: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 15: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 16: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 17: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 18: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 19: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 20: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 21: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 22: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 23: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 24: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 25: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 26: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 27: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 28: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 29: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 30: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 31: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 32: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 33: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 34: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 35: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 36: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 37: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 38: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 39: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 40: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 41: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 42: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 43: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 44: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 45: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 46: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 47: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 48: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 49: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 50: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 51: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 52: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 53: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 54: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 55: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 56: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 57: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 58: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 59: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 60: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 61: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 62: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 63: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 64: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 65: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 66: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 67: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 68: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 69: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 70: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 71: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 72: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 73: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 74: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 75: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 76: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 77: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 78: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 79: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 80: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 81: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 82: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 83: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 84: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 85: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 86: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 87: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 88: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 89: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 90: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 91: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 92: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 93: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 94: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 95: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 96: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 97: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 98: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 99: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 100: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 101: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 102: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 103: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 104: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 105: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 106: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 107: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 108: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 109: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 110: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 111 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 111: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 112 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 112: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 113 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 113: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 114 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 114: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 115 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 115: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 116 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 116: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 117 118 119 120 121 122 123 124 +[Single list, pbc on] atom 117: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 118 119 120 121 122 123 124 +[Single list, pbc on] atom 118: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 119 120 121 122 123 124 +[Single list, pbc on] atom 119: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 120 121 122 123 124 +[Single list, pbc on] atom 120: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 121 122 123 124 +[Single list, pbc on] atom 121: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 122 123 124 +[Single list, pbc on] atom 122: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 123 124 +[Single list, pbc on] atom 123: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 124 +[Single list, pbc on] atom 124: 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 diff --git a/regtest/tools/rt-NeighborlistInitialization/Makefile b/regtest/tools/rt-NeighborlistInitialization/Makefile new file mode 100644 index 0000000000..3703b27cea --- /dev/null +++ b/regtest/tools/rt-NeighborlistInitialization/Makefile @@ -0,0 +1 @@ +include ../../scripts/test.make diff --git a/regtest/tools/rt-Neigbourlist/config b/regtest/tools/rt-NeighborlistInitialization/config similarity index 100% rename from regtest/tools/rt-Neigbourlist/config rename to regtest/tools/rt-NeighborlistInitialization/config diff --git a/regtest/tools/rt-NeighborlistInitialization/main.cpp b/regtest/tools/rt-NeighborlistInitialization/main.cpp new file mode 100644 index 0000000000..deee24305d --- /dev/null +++ b/regtest/tools/rt-NeighborlistInitialization/main.cpp @@ -0,0 +1,148 @@ +#include "plumed/tools/AtomNumber.h" +#include "plumed/tools/Communicator.h" +#include "plumed/tools/NeighborList.h" +#include "plumed/tools/Pbc.h" +#include +#include + +using PLMD::AtomNumber; +using PLMD::Communicator; +using PLMD::NeighborList; +using PLMD::Pbc; + +// Testing that the Neigbour list will be intialized with the desired number of +// couples +// We are initializing with distance and stride not set to check the default +// parameters +// +// The lists are not in order to check that the NL is setup in the way the user intended + +#define check(arg) (((arg)) ? "pass\n" : "not pass\n") + +int main(int, char **) { + std::ofstream report("unitTest"); + Pbc pbc{}; + pbc.setBox(PLMD::Tensor({1.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 1.0})); + Communicator cm{}; + bool serial = true; + bool do_pbc = false; + for (const size_t nat0 : { + 100, 500, 1000, 10000 + }) { + std::vector list0(nat0); + // generating the indexes with some scrambling + std::generate(list0.begin(),list0.begin()+nat0/2, + [i=0]() mutable {auto x=AtomNumber::index((i)); i+=2; return x;}); + std::generate(list0.begin()+nat0/2,list0.end(), + [i=1]() mutable {auto x=AtomNumber::index((i)); i+=2; return x;}); + std::reverse(list0.begin()+nat0/2,list0.end()); + { + //just for asserting that everything is here + auto x = list0; + std::sort(x.begin(),x.end()); + for(size_t i = 0; i list1(nat1); + // generating the indexes with some scrambling + std::generate(list1.begin(),list1.begin()+nat1/2, + [i=1]() mutable {auto x=AtomNumber::index((i)); i+=2; return x;}); + std::generate(list1.begin()+nat1/2,list1.end(), + [i=2]() mutable {auto x=AtomNumber::index((i)); i+=2; return x;}); + std::reverse(list1.begin()+nat1/4,list1.begin()+3*(nat1/4)); + { + //just for asserting that everything is here + auto x = list1; + std::sort(x.begin(),x.end()); + for(size_t i = 0; i0) { - if(doneigh) { - nl=Tools::make_unique(ga_lista,gb_lista,serial,dopair,pbc,getPbc(),comm,nl_cut,nl_st,doneighcells); - } else { - nl=Tools::make_unique(ga_lista,gb_lista,serial,dopair,pbc,getPbc(),comm); - } - } else { - if(doneigh) { - nl=Tools::make_unique(ga_lista,serial,pbc,getPbc(),comm,nl_cut,nl_st,doneighcells); - } else { - nl=Tools::make_unique(ga_lista,serial,pbc,getPbc(),comm); - } - } requestAtoms(nl->getFullAtomList()); @@ -121,12 +80,12 @@ CoordinationBase::CoordinationBase(const ActionOptions&ao): } else { log.printf(" without periodic boundary conditions\n"); } - if(dopair) { + if(nl->dopair()) { log.printf(" with PAIR option\n"); } - if(doneigh) { + if(nl->active()) { log.printf(" using neighbor lists with\n"); - log.printf(" update every %d steps and cutoff %f\n",nl_st,nl_cut); + log.printf(" update every %d steps and cutoff %f\n",nl->getStride(),nl->distance()); } } diff --git a/src/tools/NeighborList.cpp b/src/tools/NeighborList.cpp index 414ed367a8..c08cd1dc33 100644 --- a/src/tools/NeighborList.cpp +++ b/src/tools/NeighborList.cpp @@ -36,6 +36,7 @@ #include #include + #pragma GCC diagnostic error "-Wswitch" namespace PLMD { @@ -56,7 +57,7 @@ NeighborList::NeighborList(const std::vector& list0, style_(do_pair ? NNStyle::Pair : NNStyle::TwoList), pbc_(&pbc), comm(cm), - //copy-initialize fullatomlist_ +//copy-initialize fullatomlist_ fullatomlist_(list0), distance_(distance), nlist0_(list0.size()), @@ -129,6 +130,9 @@ void NeighborList::initialize() { for(unsigned int i=0; i& NeighborList::getFullAtomList() { @@ -297,7 +301,7 @@ void NeighborList::update(const std::vector& positions) { } } } - if (stride_ >1) { + if (stride_ >1 && style_ != NNStyle::SingleList) { setRequestList(); } else { reduced=true; @@ -307,33 +311,44 @@ void NeighborList::update(const std::vector& positions) { void NeighborList::setRequestList() { // at time of adding the `if (stride_>1)` in `update()` // this function is called only from `update()` and it is private - // so as now it is not necessary to add extra logic in this function + // so as now it is not necessary to add extra logic in this function requestlist_.clear(); + reduced=false; + requestIndexes_.assign(fullatomlist_.size(),false); for(unsigned int i=0; i& NeighborList::getReducedAtomList() { - if(stride_>1) { + if (stride_ >1 && style_ != NNStyle::SingleList) { if(!reduced) { for(unsigned int i=0; i0; +} + +bool NeighborList::dopair() const { + return style_ == NNStyle::Pair; +} + NeighborList::pairIDs NeighborList::getClosePair(const unsigned i) const { return neighbors_[i]; } @@ -393,11 +420,15 @@ NeighborList::preparestatus NeighborList::prepare(Colvar* const aa, invalidateList=true; firsttime=false; } else if(firsttime || (aa->getStep()%stride_==0 )) { - aa->requestAtoms(getFullAtomList()); + if (style_ != NNStyle::SingleList) { + aa->Colvar::requestAtoms(getFullAtomList()); + } invalidateList=true; firsttime=false; } else { - aa->requestAtoms(getReducedAtomList()); + if (style_ != NNStyle::SingleList) { + aa->Colvar::requestAtoms(getReducedAtomList()); + } invalidateList=false; if(aa->getExchangeStep()) { aa->error("Neighbor lists should be updated on exchange steps - choose a NL_STRIDE which divides the exchange stride!"); @@ -409,4 +440,48 @@ NeighborList::preparestatus NeighborList::prepare(Colvar* const aa, } return {firsttime,invalidateList}; } +void NeighborList::registerKeywords( Keywords& keys ) { + keys.addFlag("PAIR",false,"Pair only 1st element of the 1st group with 1st element in the second, etc"); + keys.addFlag("NLIST",false,"Use a neighbor list to speed up the calculation"); + keys.addFlag("NLISTCELLS",false,"Use a neighbor list to speed up the calculation - use the cell list implementation instead of the classical one"); + keys.add("optional","NL_CUTOFF","The cutoff for the neighbor list"); + keys.add("optional","NL_STRIDE","The frequency with which we are updating the atoms in the neighbor list"); +} + +std::unique_ptr NeighborList::create( Colvar* cv, + const std::vector& listA, + const std::vector& listB, + bool pbc, + bool serial) { + + bool dopair=false; + cv->parseFlag("PAIR",dopair); + bool doneigh_classic=false; + double cutoff=-1.0; + int stride=0; + cv->parseFlag("NLIST",doneigh_classic); + bool doneighcells=false; + cv->parseFlag("NLISTCELLS",doneighcells); + //temporary message + plumed_assert(!(doneighcells && doneigh_classic)) << "Please activate only one of the two version of the NL"; + plumed_assert(!(doneighcells && dopair)) << "Pair is not compatible with the CELLS implementation of the NL"; + bool doneigh=doneighcells||doneigh_classic; + if(doneigh) { + cv->parse("NL_CUTOFF",cutoff); + if(!(cutoff>0.0)) { + cv->error("NL_CUTOFF should be explicitly specified and positive"); + } + cv->parse("NL_STRIDE",stride); + if(stride<=0) { + cv->error("NL_STRIDE should be explicitly specified and positive"); + } + } +// this assertion should always pass, ensures that the stride is set to 0 if the cutoff is not specified + plumed_assert( (cutoff>0.0 && stride >1) || (cutoff < 0.0 && stride == 0)) << "Something went wrong while parsing the input for the Neigbor list"; + if(listB.size()>0) { + return Tools::make_unique(listA,listB,serial,dopair,pbc,cv->getPbc(),cv->comm,cutoff,stride,doneighcells); + } else { + return Tools::make_unique(listA,serial,pbc,cv->getPbc(),cv->comm,cutoff,stride,doneighcells); + } +} } // namespace PLMD diff --git a/src/tools/NeighborList.h b/src/tools/NeighborList.h index 794b55a884..b5abc79d98 100644 --- a/src/tools/NeighborList.h +++ b/src/tools/NeighborList.h @@ -27,12 +27,14 @@ #include #include +#include namespace PLMD { class Pbc; class Communicator; class Colvar; +class Keywords; /// \ingroup TOOLBOX /// A class that implements neighbor lists from two lists or a single list of atoms @@ -50,6 +52,8 @@ class NeighborList { const PLMD::Pbc* pbc_; Communicator& comm; std::vector fullatomlist_{}; + std::vector requestIndexes_{}; + std::vector indexesRemap_{}; std::vector requestlist_{}; std::vector neighbors_{}; double distance_; @@ -106,6 +110,10 @@ class NeighborList { void setLastUpdate(unsigned step); /// Get the size of the neighbor list unsigned size() const; +/// Tells if the NL is active + bool active() const; +/// Tells if the neigborlist is setup in "PAIR" mode + bool dopair() const; /// Get the distance used to create the neighbor list double distance() const; /// Get the i-th pair of the neighbor list @@ -126,6 +134,14 @@ class NeighborList { }; /// Returns if the neighborlist is invalidated for this step preparestatus prepare(Colvar*,bool firsttime, bool invalidateList); + static void registerKeywords( Keywords& keys ); +///Parses the options from the input string + ///this fucntion consuumes PAIR NLIST NLISTCELLS NL_CUTOFF and NL_STRIDE + static std::unique_ptr create( Colvar*, + const std::vector& listA, + const std::vector& listB, + bool pbc, + bool serial=false); }; } // namespace PLMD diff --git a/src/tools/Tools.cpp b/src/tools/Tools.cpp index f8785fe84f..656249d5ef 100644 --- a/src/tools/Tools.cpp +++ b/src/tools/Tools.cpp @@ -590,7 +590,7 @@ void Tools::interpretRanges(std::vector&s) { news.push_back(ss); } } else { - plumed_massert(stride<0,"interpreting ranges "+ p + ", stride should be positive"); + plumed_massert(stride<0,"interpreting ranges "+ p + ", stride should be negative"); for(int i=first; i>=second; i+=stride) { std::string ss; convert(i,ss);