Loading unittest/force-styles/tests/mol-pair-e3b.yaml 0 → 100644 +103 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Tue Aug 11 08:52:27 202 epsilon: 5e-14 prerequisites: ! | atom full pair lj/cut/tip4p/cut pair e3b pre_commands: ! | variable newton_pair delete variable newton_pair index on post_commands: ! | pair_modify mix arithmetic input_file: in.fourmol pair_style: hybrid/overlay lj/cut/tip4p/cut 5 2 5 1 0.15 10.0 e3b 5 pair_coeff: ! | 1 1 lj/cut/tip4p/cut 0.02 2.5 8 1 2 lj/cut/tip4p/cut 0.01 1.75 8 1 3 lj/cut/tip4p/cut 0.02 2.85 8 1 4 lj/cut/tip4p/cut 0.0173205 2.8 8 1 5 lj/cut/tip4p/cut 0.0173205 2.8 8 2 2 lj/cut/tip4p/cut 0.0 1 8 2 3 lj/cut/tip4p/cut 0.0 2.1 8 2 4 lj/cut/tip4p/cut 0.0 0.5 8 2 5 lj/cut/tip4p/cut 0.0 2.05 8 3 3 lj/cut/tip4p/cut 0.02 3.2 8 3 4 lj/cut/tip4p/cut 0.0173205 3.15 8 3 5 lj/cut/tip4p/cut 0.0173205 3.15 8 4 4 lj/cut/tip4p/cut 0.015 3.1 8 4 5 lj/cut/tip4p/cut 0.015 3.1 8 5 5 lj/cut/tip4p/cut 0.015 3.1 8 * * e3b preset 2015 extract: ! "" natoms: 29 init_vdwl: 584.671488129934 init_coul: -128.977932168035 init_stress: ! |2- 1.4231803769197056e+03 1.6927616344571190e+03 3.8078398830142301e+03 -1.0764791807445065e+03 -2.0803020422504056e+02 7.2362454225684814e+02 init_forces: ! |2 1 1.3685073689571539e+02 3.9938817130363043e+02 1.4670208197474381e+02 2 9.0831848103278351e-02 -3.3313499027414042e+00 -1.2979093715118299e+00 3 -1.4545924445052987e+02 -3.8860032656119461e+02 -1.3922527196173618e+02 4 2.0451930122273901e-01 1.9998707505206059e-01 -1.9241529187480502e-01 5 -4.0641917540788286e-01 6.8305809252357585e-01 -8.1657240858196867e-02 6 -8.3005250913688155e+02 9.6027287048535652e+02 1.1479388267952975e+03 7 5.7965772264279785e+01 -3.3542560545536020e+02 -1.7140602299329378e+03 8 2.2225177792226708e+02 -1.9967109198380381e+01 7.5267413514547968e+02 9 1.6389055151637297e+00 -5.6390633543953870e+00 1.5311382036446766e+00 10 5.2847373884574995e+02 -6.1581374406926625e+02 -1.9338541601100667e+02 11 -1.0650139622803310e+00 1.3236640560743722e+00 -5.2793717146291574e-01 12 2.5409781891966190e+01 1.5668165497794694e+01 -1.2455369958080537e+01 13 -3.8402453550913235e-01 1.8207125947890837e-01 -1.7705990497731289e-01 14 -1.2512809595558640e+00 5.7459561642481449e-01 -2.8979110225243121e-01 15 2.0365418860293560e-01 -1.2414160528552476e-01 -9.9240093291718068e-01 16 4.6129498522272758e+02 -3.2953690411160284e+02 -1.1861885601087611e+03 17 -4.5520701054411796e+02 3.2122601151151810e+02 1.1988318762398187e+03 18 1.0740180745738025e-01 4.7707032497364823e+00 -8.4412268781496813e+00 19 1.7141655109952687e+00 -1.6053719639650721e+00 6.5795299293212599e+00 20 -3.3084525007896382e+00 -5.6180547380703150e+00 4.8413072040789036e+00 21 9.3296734400806747e-01 3.1537166348997001e+00 -7.8569580243261550e+00 22 3.7050652612958657e+00 1.4003826804296502e+00 5.0400300091900805e+00 23 -6.8171671139915162e+00 -4.4579919295941908e+00 2.3028567081889286e+00 24 -8.7246666836007025e-01 7.8447869020563736e+00 -3.8113771906842273e+00 25 5.0290773121564376e+00 -9.4339583438843400e-01 4.1845154167803242e+00 26 -4.6561811432502953e+00 -7.1621093380192180e+00 -6.6864416050653208e-01 27 -1.0470258927690863e+00 9.2906307144144673e+00 -3.6990588127802435e+00 28 8.5365856050054738e+00 -2.4636423220451302e+00 4.2276358718634395e+00 29 -3.8831706532739356e+00 -5.2900046950811053e+00 -1.5026494435836046e+00 run_vdwl: 102.202850692313 run_coul: -113.74103929774 run_stress: ! |2- 4.0014750547554610e+02 4.7040900572683694e+02 2.6188180201410347e+02 -3.3090394877678114e+02 -8.0167848651330445e+01 1.2621115498095926e+02 run_forces: ! |2 1 3.1753218849895195e+01 8.3621920552134796e+01 3.0316318454889249e+01 2 1.4286535205016118e-01 -2.2824035719485072e+00 -7.5551038919350355e-01 3 -2.3574837309870125e+02 9.7602019200417502e+01 8.4388048810067190e+01 4 -8.8996093986925678e-02 3.2157992415099795e-01 -2.6834893584213759e-01 5 -5.1176909694949801e-01 6.2243255012750509e-01 3.0305985432304289e-01 6 1.0988093506139059e+02 -9.6340562635087679e+01 -1.2877640891894038e+02 7 4.4591375102032806e+00 -1.1562280722232016e+01 -3.8449881125068998e+01 8 -1.8500977069146241e+00 3.2142650450768677e+01 1.0393367243164468e+02 9 1.6031488329434944e+00 -6.7043925776626629e+00 9.3597399196991460e-01 10 3.9843479450387534e+01 -6.6883719610197858e+01 -8.8591570116850775e+01 11 -1.2251023547936200e+00 1.4050644132057466e+00 -8.2053515811467215e-01 12 2.1038151487042072e+01 1.6333275200719637e+01 -1.0224098677807561e+01 13 -3.5460669347482632e-01 3.4985633903056490e-01 -2.8587442295445253e-01 14 -1.5532009179877173e+00 6.6724074348461260e-01 -4.7736430412614694e-01 15 1.8618152589723655e-01 -1.8742421063994502e-01 -1.0508719338896062e+00 16 5.0203982778403507e+01 -6.4427805216374551e+01 1.3348312651468889e+01 17 -1.7324433827001716e+01 1.5943398209626597e+01 3.6242072305639176e+01 18 -5.1244673656886619e-01 4.6503724792902705e+00 -7.5634833647837292e+00 19 2.1299064571460709e+00 -1.7007860994064594e+00 6.5142742813041359e+00 20 -3.2615898343840461e+00 -5.6090812774873386e+00 4.2429891063539174e+00 21 8.0741655650871391e-01 3.0937838483255220e+00 -7.2914969367797333e+00 22 3.9626151599754680e+00 1.5703953876725520e+00 4.8509806980792467e+00 23 -7.0701628159593684e+00 -4.4624515654731045e+00 2.0542173004071516e+00 24 -9.5064820343282552e-01 8.5254518575092533e+00 -5.0323755005400344e+00 25 5.5723194185180853e+00 -7.0640318784218714e-01 4.4527210593220081e+00 26 -4.8649543979323449e+00 -7.4562688050941262e+00 -1.0189293139994318e+00 27 -1.5562227560397666e+00 9.3814184738732589e+00 -3.7918644430887172e+00 28 8.9221127912602523e+00 -2.5727955175008117e+00 4.4191999926606860e+00 29 -3.6328666974943009e+00 -5.3344846333902503e+00 -1.6032273961495329e+00 ... Loading
unittest/force-styles/tests/mol-pair-e3b.yaml 0 → 100644 +103 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Tue Aug 11 08:52:27 202 epsilon: 5e-14 prerequisites: ! | atom full pair lj/cut/tip4p/cut pair e3b pre_commands: ! | variable newton_pair delete variable newton_pair index on post_commands: ! | pair_modify mix arithmetic input_file: in.fourmol pair_style: hybrid/overlay lj/cut/tip4p/cut 5 2 5 1 0.15 10.0 e3b 5 pair_coeff: ! | 1 1 lj/cut/tip4p/cut 0.02 2.5 8 1 2 lj/cut/tip4p/cut 0.01 1.75 8 1 3 lj/cut/tip4p/cut 0.02 2.85 8 1 4 lj/cut/tip4p/cut 0.0173205 2.8 8 1 5 lj/cut/tip4p/cut 0.0173205 2.8 8 2 2 lj/cut/tip4p/cut 0.0 1 8 2 3 lj/cut/tip4p/cut 0.0 2.1 8 2 4 lj/cut/tip4p/cut 0.0 0.5 8 2 5 lj/cut/tip4p/cut 0.0 2.05 8 3 3 lj/cut/tip4p/cut 0.02 3.2 8 3 4 lj/cut/tip4p/cut 0.0173205 3.15 8 3 5 lj/cut/tip4p/cut 0.0173205 3.15 8 4 4 lj/cut/tip4p/cut 0.015 3.1 8 4 5 lj/cut/tip4p/cut 0.015 3.1 8 5 5 lj/cut/tip4p/cut 0.015 3.1 8 * * e3b preset 2015 extract: ! "" natoms: 29 init_vdwl: 584.671488129934 init_coul: -128.977932168035 init_stress: ! |2- 1.4231803769197056e+03 1.6927616344571190e+03 3.8078398830142301e+03 -1.0764791807445065e+03 -2.0803020422504056e+02 7.2362454225684814e+02 init_forces: ! |2 1 1.3685073689571539e+02 3.9938817130363043e+02 1.4670208197474381e+02 2 9.0831848103278351e-02 -3.3313499027414042e+00 -1.2979093715118299e+00 3 -1.4545924445052987e+02 -3.8860032656119461e+02 -1.3922527196173618e+02 4 2.0451930122273901e-01 1.9998707505206059e-01 -1.9241529187480502e-01 5 -4.0641917540788286e-01 6.8305809252357585e-01 -8.1657240858196867e-02 6 -8.3005250913688155e+02 9.6027287048535652e+02 1.1479388267952975e+03 7 5.7965772264279785e+01 -3.3542560545536020e+02 -1.7140602299329378e+03 8 2.2225177792226708e+02 -1.9967109198380381e+01 7.5267413514547968e+02 9 1.6389055151637297e+00 -5.6390633543953870e+00 1.5311382036446766e+00 10 5.2847373884574995e+02 -6.1581374406926625e+02 -1.9338541601100667e+02 11 -1.0650139622803310e+00 1.3236640560743722e+00 -5.2793717146291574e-01 12 2.5409781891966190e+01 1.5668165497794694e+01 -1.2455369958080537e+01 13 -3.8402453550913235e-01 1.8207125947890837e-01 -1.7705990497731289e-01 14 -1.2512809595558640e+00 5.7459561642481449e-01 -2.8979110225243121e-01 15 2.0365418860293560e-01 -1.2414160528552476e-01 -9.9240093291718068e-01 16 4.6129498522272758e+02 -3.2953690411160284e+02 -1.1861885601087611e+03 17 -4.5520701054411796e+02 3.2122601151151810e+02 1.1988318762398187e+03 18 1.0740180745738025e-01 4.7707032497364823e+00 -8.4412268781496813e+00 19 1.7141655109952687e+00 -1.6053719639650721e+00 6.5795299293212599e+00 20 -3.3084525007896382e+00 -5.6180547380703150e+00 4.8413072040789036e+00 21 9.3296734400806747e-01 3.1537166348997001e+00 -7.8569580243261550e+00 22 3.7050652612958657e+00 1.4003826804296502e+00 5.0400300091900805e+00 23 -6.8171671139915162e+00 -4.4579919295941908e+00 2.3028567081889286e+00 24 -8.7246666836007025e-01 7.8447869020563736e+00 -3.8113771906842273e+00 25 5.0290773121564376e+00 -9.4339583438843400e-01 4.1845154167803242e+00 26 -4.6561811432502953e+00 -7.1621093380192180e+00 -6.6864416050653208e-01 27 -1.0470258927690863e+00 9.2906307144144673e+00 -3.6990588127802435e+00 28 8.5365856050054738e+00 -2.4636423220451302e+00 4.2276358718634395e+00 29 -3.8831706532739356e+00 -5.2900046950811053e+00 -1.5026494435836046e+00 run_vdwl: 102.202850692313 run_coul: -113.74103929774 run_stress: ! |2- 4.0014750547554610e+02 4.7040900572683694e+02 2.6188180201410347e+02 -3.3090394877678114e+02 -8.0167848651330445e+01 1.2621115498095926e+02 run_forces: ! |2 1 3.1753218849895195e+01 8.3621920552134796e+01 3.0316318454889249e+01 2 1.4286535205016118e-01 -2.2824035719485072e+00 -7.5551038919350355e-01 3 -2.3574837309870125e+02 9.7602019200417502e+01 8.4388048810067190e+01 4 -8.8996093986925678e-02 3.2157992415099795e-01 -2.6834893584213759e-01 5 -5.1176909694949801e-01 6.2243255012750509e-01 3.0305985432304289e-01 6 1.0988093506139059e+02 -9.6340562635087679e+01 -1.2877640891894038e+02 7 4.4591375102032806e+00 -1.1562280722232016e+01 -3.8449881125068998e+01 8 -1.8500977069146241e+00 3.2142650450768677e+01 1.0393367243164468e+02 9 1.6031488329434944e+00 -6.7043925776626629e+00 9.3597399196991460e-01 10 3.9843479450387534e+01 -6.6883719610197858e+01 -8.8591570116850775e+01 11 -1.2251023547936200e+00 1.4050644132057466e+00 -8.2053515811467215e-01 12 2.1038151487042072e+01 1.6333275200719637e+01 -1.0224098677807561e+01 13 -3.5460669347482632e-01 3.4985633903056490e-01 -2.8587442295445253e-01 14 -1.5532009179877173e+00 6.6724074348461260e-01 -4.7736430412614694e-01 15 1.8618152589723655e-01 -1.8742421063994502e-01 -1.0508719338896062e+00 16 5.0203982778403507e+01 -6.4427805216374551e+01 1.3348312651468889e+01 17 -1.7324433827001716e+01 1.5943398209626597e+01 3.6242072305639176e+01 18 -5.1244673656886619e-01 4.6503724792902705e+00 -7.5634833647837292e+00 19 2.1299064571460709e+00 -1.7007860994064594e+00 6.5142742813041359e+00 20 -3.2615898343840461e+00 -5.6090812774873386e+00 4.2429891063539174e+00 21 8.0741655650871391e-01 3.0937838483255220e+00 -7.2914969367797333e+00 22 3.9626151599754680e+00 1.5703953876725520e+00 4.8509806980792467e+00 23 -7.0701628159593684e+00 -4.4624515654731045e+00 2.0542173004071516e+00 24 -9.5064820343282552e-01 8.5254518575092533e+00 -5.0323755005400344e+00 25 5.5723194185180853e+00 -7.0640318784218714e-01 4.4527210593220081e+00 26 -4.8649543979323449e+00 -7.4562688050941262e+00 -1.0189293139994318e+00 27 -1.5562227560397666e+00 9.3814184738732589e+00 -3.7918644430887172e+00 28 8.9221127912602523e+00 -2.5727955175008117e+00 4.4191999926606860e+00 29 -3.6328666974943009e+00 -5.3344846333902503e+00 -1.6032273961495329e+00 ...
