Loading unittest/force-styles/test_pair_style.cpp +2 −1 Original line number Diff line number Diff line Loading @@ -1102,8 +1102,9 @@ TEST(PairStyle, single) // The single function in EAM is different from what we assume // here, therefore we have to skip testing those pair styles. // Pair style colloid is also not compatible with this single tester // Pair styles colloid and yukawa/colloid are also not compatible with this single tester if ((test_config.pair_style.substr(0, 7) == "colloid") || (test_config.pair_style.substr(0, 14) == "yukawa/colloid") || (test_config.pair_style.substr(0, 3) == "eam") || ((test_config.pair_style.substr(0, 6) == "hybrid") && (test_config.pair_style.find("eam") != std::string::npos)) Loading unittest/force-styles/tests/atomic-pair-yukawa_colloid.yaml 0 → 100644 +90 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Fri Aug 7 11:57:18 202 epsilon: 5e-14 prerequisites: ! | atom sphere pair yukawa/colloid pre_commands: ! | variable atom_style index sphere variable units index lj post_commands: ! | neighbor 1.0 bin set type 1 diameter 10.0 set type 2 diameter 2.0 set type 1 mass 9 set type 2 mass 1 comm_style brick comm_modify mode single input_file: in.colloid pair_style: yukawa/colloid 2.0 10.0 pair_coeff: ! | 1 1 1.0 2 2 1.0 extract: ! "" natoms: 27 init_vdwl: 1707.69163115118 init_coul: 0 init_stress: ! |2- 2.4925595248180834e+03 1.1916297836190974e+04 4.2828223324219935e+03 -6.2926457403782319e+02 -1.7226034441498136e+03 5.5422724571118408e+02 init_forces: ! |2 1 -2.8073880670318630e+02 -3.6574615210967174e+01 4.7565224775875566e+02 2 2.3027877541417990e-01 1.6647663238453284e-01 -2.1300802125032775e-01 3 1.8622627556377072e+01 1.7418315889430680e+01 1.9280726577143295e+01 4 -7.3743135329248597e+00 -6.4975793137692266e+00 1.9087670320521170e+01 5 -7.3508494479766084e-01 -8.2412697672753554e-02 -1.5005702909189306e-01 6 1.7320395916857287e+01 -6.9106780354930022e+00 6.7386175962978516e+00 7 9.7499103643197738e-01 2.8721632142794878e-01 -1.3683232724866815e-01 8 2.2391232246860548e+00 1.8632130657290362e+00 2.8452312139560512e+00 9 2.6120269982516259e+01 -2.3547928165823137e+01 1.9856374488043990e+01 10 -2.9190321849908918e-01 -7.0017048921340086e-01 -9.9615253363349865e-02 11 -5.8024253397001047e+01 7.4184703338136487e+01 7.3828250135196384e+01 12 -1.0277418233612232e+02 2.4686493514916592e+02 7.4290394668583573e+01 13 1.3965005601545434e+02 -4.2084570633905948e+01 6.1958980300171035e+01 14 3.6697320620807275e+01 8.6115282692863957e+00 -1.3906289416834983e+02 15 -8.5092137312502928e+01 1.1159723118540235e+03 3.0461666086127067e+01 16 -1.8099080349864165e+00 -1.3135880330559653e+00 -8.4442537815862126e-02 17 2.4546690085251077e+00 1.7537421798378037e+00 -3.3817011465816957e+00 18 4.4293462019142360e+01 2.8134418379238621e+01 -1.9735439838065982e+01 19 7.8525271410608902e-02 -1.1498657067680788e-01 -7.4723395308434110e-02 20 3.4699828137264332e-01 7.4355875426966742e-02 1.6880277552367914e-01 21 6.1324943592158676e-03 -2.4185735692050653e-01 -6.1590239429122051e-01 22 1.0804874612636051e+00 -2.2067492158303806e-01 1.6567391908442186e+00 23 4.9915427835439715e+01 -1.1135563673834811e+01 -5.0251923876004341e+00 24 2.0209221554195148e+02 -1.4144153617755655e+03 -6.2249923336790516e+02 25 3.9091258782696285e+00 -3.5326654057532719e-01 4.7334165925855037e-01 26 -6.0742511180270498e+01 2.1819250139897854e+01 -8.7460910512647203e+00 27 5.1550993740012451e+01 2.7042786325070402e+01 1.3526090147715118e+01 run_vdwl: 1575.69696944305 run_coul: 0 run_stress: ! |2- 2.4310358996496175e+03 1.0611033965692919e+04 4.2344282495048510e+03 -5.6382618739022053e+02 -1.6935187027968664e+03 4.4593574140700639e+02 run_forces: ! |2 1 -2.7762358875203591e+02 -3.3522704178453480e+01 4.7557590618231694e+02 2 2.4317913022941889e-01 1.7744056618982068e-01 -2.2528328998975972e-01 3 1.9667784727966133e+01 1.5907025683392845e+01 2.0583766731676139e+01 4 -8.3875488981376929e+00 -6.0231217433137303e+00 2.1554309647434778e+01 5 -8.5152781963590918e-01 -1.1004305935986665e-01 -1.7275573908544040e-01 6 1.8607854912608815e+01 -8.0690580489536075e+00 7.4115121376789652e+00 7 1.0037842000566890e+00 3.0469001099466991e-01 -1.0195470002048487e-01 8 1.4685549650889422e+00 1.7550536263328533e+00 2.7174655913954795e+00 9 2.4043671691288100e+01 -2.2058923465111938e+01 1.8266595927951585e+01 10 -3.1657706731408702e-01 -6.9174072637663009e-01 -1.5895894278808675e-01 11 -5.4611494262879383e+01 7.4128446442577001e+01 6.9631032221728688e+01 12 -9.3695192031995276e+01 2.3124510064923135e+02 6.8667450914211102e+01 13 1.4062295602526049e+02 -3.7432297151342027e+01 6.0494178049029969e+01 14 3.4958061053466423e+01 1.0855839353901107e+01 -1.3021907727485785e+02 15 -8.1926962376847030e+01 8.6656826606398010e+02 1.6051171760696974e+01 16 -1.5215416696257074e+00 -1.1191680395224315e+00 -7.6881819686901345e-02 17 2.3127260214746213e+00 1.6963005083714262e+00 -3.2413902935921133e+00 18 4.1625898583800243e+01 2.6262688172974642e+01 -1.8790281538579794e+01 19 7.9364878570280045e-02 -1.1055788876342093e-01 -7.7130870221545716e-02 20 3.5776346514385171e-01 6.8880229496094403e-02 1.4704372374891173e-01 21 3.9667534272591287e-02 -2.5273561236526559e-01 -6.6940380615943207e-01 22 9.8209497163560799e-01 -2.0865597746381209e-01 1.5215865207469648e+00 23 4.7751961653513362e+01 -9.6614190202470525e+00 -5.3246818406878642e+00 24 1.9549892003142557e+02 -1.1565202031276392e+03 -6.0710783661211360e+02 25 4.4269874711416497e+00 -3.2992218538266360e-01 5.5249646592042012e-01 26 -5.9394808300145769e+01 2.3498459979633388e+01 -8.7376036002029842e+00 27 4.4638009861673993e+01 2.3642358937219718e+01 1.1728724453449056e+01 ... Loading
unittest/force-styles/test_pair_style.cpp +2 −1 Original line number Diff line number Diff line Loading @@ -1102,8 +1102,9 @@ TEST(PairStyle, single) // The single function in EAM is different from what we assume // here, therefore we have to skip testing those pair styles. // Pair style colloid is also not compatible with this single tester // Pair styles colloid and yukawa/colloid are also not compatible with this single tester if ((test_config.pair_style.substr(0, 7) == "colloid") || (test_config.pair_style.substr(0, 14) == "yukawa/colloid") || (test_config.pair_style.substr(0, 3) == "eam") || ((test_config.pair_style.substr(0, 6) == "hybrid") && (test_config.pair_style.find("eam") != std::string::npos)) Loading
unittest/force-styles/tests/atomic-pair-yukawa_colloid.yaml 0 → 100644 +90 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Fri Aug 7 11:57:18 202 epsilon: 5e-14 prerequisites: ! | atom sphere pair yukawa/colloid pre_commands: ! | variable atom_style index sphere variable units index lj post_commands: ! | neighbor 1.0 bin set type 1 diameter 10.0 set type 2 diameter 2.0 set type 1 mass 9 set type 2 mass 1 comm_style brick comm_modify mode single input_file: in.colloid pair_style: yukawa/colloid 2.0 10.0 pair_coeff: ! | 1 1 1.0 2 2 1.0 extract: ! "" natoms: 27 init_vdwl: 1707.69163115118 init_coul: 0 init_stress: ! |2- 2.4925595248180834e+03 1.1916297836190974e+04 4.2828223324219935e+03 -6.2926457403782319e+02 -1.7226034441498136e+03 5.5422724571118408e+02 init_forces: ! |2 1 -2.8073880670318630e+02 -3.6574615210967174e+01 4.7565224775875566e+02 2 2.3027877541417990e-01 1.6647663238453284e-01 -2.1300802125032775e-01 3 1.8622627556377072e+01 1.7418315889430680e+01 1.9280726577143295e+01 4 -7.3743135329248597e+00 -6.4975793137692266e+00 1.9087670320521170e+01 5 -7.3508494479766084e-01 -8.2412697672753554e-02 -1.5005702909189306e-01 6 1.7320395916857287e+01 -6.9106780354930022e+00 6.7386175962978516e+00 7 9.7499103643197738e-01 2.8721632142794878e-01 -1.3683232724866815e-01 8 2.2391232246860548e+00 1.8632130657290362e+00 2.8452312139560512e+00 9 2.6120269982516259e+01 -2.3547928165823137e+01 1.9856374488043990e+01 10 -2.9190321849908918e-01 -7.0017048921340086e-01 -9.9615253363349865e-02 11 -5.8024253397001047e+01 7.4184703338136487e+01 7.3828250135196384e+01 12 -1.0277418233612232e+02 2.4686493514916592e+02 7.4290394668583573e+01 13 1.3965005601545434e+02 -4.2084570633905948e+01 6.1958980300171035e+01 14 3.6697320620807275e+01 8.6115282692863957e+00 -1.3906289416834983e+02 15 -8.5092137312502928e+01 1.1159723118540235e+03 3.0461666086127067e+01 16 -1.8099080349864165e+00 -1.3135880330559653e+00 -8.4442537815862126e-02 17 2.4546690085251077e+00 1.7537421798378037e+00 -3.3817011465816957e+00 18 4.4293462019142360e+01 2.8134418379238621e+01 -1.9735439838065982e+01 19 7.8525271410608902e-02 -1.1498657067680788e-01 -7.4723395308434110e-02 20 3.4699828137264332e-01 7.4355875426966742e-02 1.6880277552367914e-01 21 6.1324943592158676e-03 -2.4185735692050653e-01 -6.1590239429122051e-01 22 1.0804874612636051e+00 -2.2067492158303806e-01 1.6567391908442186e+00 23 4.9915427835439715e+01 -1.1135563673834811e+01 -5.0251923876004341e+00 24 2.0209221554195148e+02 -1.4144153617755655e+03 -6.2249923336790516e+02 25 3.9091258782696285e+00 -3.5326654057532719e-01 4.7334165925855037e-01 26 -6.0742511180270498e+01 2.1819250139897854e+01 -8.7460910512647203e+00 27 5.1550993740012451e+01 2.7042786325070402e+01 1.3526090147715118e+01 run_vdwl: 1575.69696944305 run_coul: 0 run_stress: ! |2- 2.4310358996496175e+03 1.0611033965692919e+04 4.2344282495048510e+03 -5.6382618739022053e+02 -1.6935187027968664e+03 4.4593574140700639e+02 run_forces: ! |2 1 -2.7762358875203591e+02 -3.3522704178453480e+01 4.7557590618231694e+02 2 2.4317913022941889e-01 1.7744056618982068e-01 -2.2528328998975972e-01 3 1.9667784727966133e+01 1.5907025683392845e+01 2.0583766731676139e+01 4 -8.3875488981376929e+00 -6.0231217433137303e+00 2.1554309647434778e+01 5 -8.5152781963590918e-01 -1.1004305935986665e-01 -1.7275573908544040e-01 6 1.8607854912608815e+01 -8.0690580489536075e+00 7.4115121376789652e+00 7 1.0037842000566890e+00 3.0469001099466991e-01 -1.0195470002048487e-01 8 1.4685549650889422e+00 1.7550536263328533e+00 2.7174655913954795e+00 9 2.4043671691288100e+01 -2.2058923465111938e+01 1.8266595927951585e+01 10 -3.1657706731408702e-01 -6.9174072637663009e-01 -1.5895894278808675e-01 11 -5.4611494262879383e+01 7.4128446442577001e+01 6.9631032221728688e+01 12 -9.3695192031995276e+01 2.3124510064923135e+02 6.8667450914211102e+01 13 1.4062295602526049e+02 -3.7432297151342027e+01 6.0494178049029969e+01 14 3.4958061053466423e+01 1.0855839353901107e+01 -1.3021907727485785e+02 15 -8.1926962376847030e+01 8.6656826606398010e+02 1.6051171760696974e+01 16 -1.5215416696257074e+00 -1.1191680395224315e+00 -7.6881819686901345e-02 17 2.3127260214746213e+00 1.6963005083714262e+00 -3.2413902935921133e+00 18 4.1625898583800243e+01 2.6262688172974642e+01 -1.8790281538579794e+01 19 7.9364878570280045e-02 -1.1055788876342093e-01 -7.7130870221545716e-02 20 3.5776346514385171e-01 6.8880229496094403e-02 1.4704372374891173e-01 21 3.9667534272591287e-02 -2.5273561236526559e-01 -6.6940380615943207e-01 22 9.8209497163560799e-01 -2.0865597746381209e-01 1.5215865207469648e+00 23 4.7751961653513362e+01 -9.6614190202470525e+00 -5.3246818406878642e+00 24 1.9549892003142557e+02 -1.1565202031276392e+03 -6.0710783661211360e+02 25 4.4269874711416497e+00 -3.2992218538266360e-01 5.5249646592042012e-01 26 -5.9394808300145769e+01 2.3498459979633388e+01 -8.7376036002029842e+00 27 4.4638009861673993e+01 2.3642358937219718e+01 1.1728724453449056e+01 ...
