Loading unittest/force-styles/tests/mol-pair-born_coul_dsf_cs.yaml 0 → 100644 +98 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Thu Aug 6 15:40:58 202 epsilon: 5e-14 prerequisites: ! | atom full pair born/coul/dsf/cs pre_commands: ! "" post_commands: ! "" input_file: in.fourmol pair_style: born/coul/dsf/cs 0.25 8.0 pair_coeff: ! | 1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613 141.547923828784 1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663 4.09225030876458 1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725 403.51858739517 1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726 1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726 2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071 0.177172207445923 2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284 17.5662073921955 2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855 0.000703093129207124 2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145 12.548008396489 3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117 1019.38354056979 3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904 3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904 4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722 4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722 5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722 extract: ! "" natoms: 29 init_vdwl: 225.01325775005 init_coul: -116.262182085427 init_stress: ! |2- 4.6548476353031594e+02 4.5051121181207020e+02 7.8830780607527242e+02 -1.0070292272125850e+02 3.7932502866866969e+01 1.0553864562325985e+02 init_forces: ! |2 1 -4.4641074718374796e+00 6.5654664922425383e+01 8.4289201975265982e+01 2 4.0311842353028624e+01 3.0257535401299727e+01 -4.9096930370239420e+01 3 -3.3553276996952135e+01 -9.0454690885444151e+01 -3.5286204897949617e+01 4 -5.4326075691646452e+00 1.4750070332641836e+00 -4.1453377417337594e+00 5 -2.1840552105120996e+00 -2.0820945236498694e+00 7.8504362907775436e+00 6 -1.3458475468447563e+02 1.4573608496561206e+02 1.3350063946264041e+02 7 3.1172252284802044e+00 -4.3128967618489632e+01 -2.4355183830544655e+02 8 7.7977506904524754e+00 -8.5382231680036949e+00 6.6109004772120187e+01 9 1.9941491302607346e+01 1.3989277582182677e+01 8.2015176223230995e+01 10 9.2986332060941479e+01 -1.1563939008048585e+02 -3.3767913886593711e+01 11 -2.4897126629767046e+00 -2.8321358843182951e+00 -7.0356961622427345e+00 12 1.4309767269332680e+01 5.0245809380075501e+00 -3.2735260664726580e+00 13 5.5540753662653000e+00 -2.2023993732628737e+00 -3.0618787941595627e-01 14 -3.4645291929560251e+00 9.0208906948568557e-01 -6.1598725549849496e+00 15 1.6497973196839805e-01 5.7610138437210674e+00 1.0388423002469940e+00 16 7.5198550890136460e+01 -5.8250369682046070e+01 -1.7473483250665458e+02 17 -7.2047911016472369e+01 5.3986247830551847e+01 1.8071845329505265e+02 18 5.4865434693949500e-01 5.4795093909080101e+00 -8.4742180617754297e+00 19 1.9220633751034331e+00 -1.0885665726844067e+00 5.9236082764536580e+00 20 -2.9954564482234325e+00 -4.2803216032204601e+00 4.4747365104553127e+00 21 -1.6525887219216475e+01 -1.6791180321860896e+01 5.2088959037553678e+01 22 -2.7794558712527092e+01 -7.9035624631990213e+00 -4.0215539211939507e+01 23 4.3840858038837126e+01 2.5199748035048120e+01 -1.1304867969464665e+01 24 9.7024935924746742e+00 -4.6652912712429462e+01 2.5828050400755373e+01 25 -3.8034229076586556e+01 3.3184478584168566e+00 -3.1022383460045887e+01 26 2.7759257897664870e+01 4.3090577628647004e+01 4.5508599095678770e+00 27 9.4540809516248068e+00 -5.0442863407123852e+01 1.9202978230103980e+01 28 -4.2634181882990454e+01 1.5556514661238053e+01 -2.8124333709589369e+01 29 3.3595845049033741e+01 3.4856379135410293e+01 8.9087361003241199e+00 run_vdwl: 158.434782247931 run_coul: -114.493744545081 run_stress: ! |2- 3.6457599858106323e+02 3.5447775569312563e+02 5.1484466370895007e+02 -9.2184537777848647e+01 3.3327026119667003e+01 7.7318576297238295e+01 run_forces: ! |2 1 3.3128565928816736e+00 5.4462232338907675e+01 5.7819825620081382e+01 2 2.4741711089801676e+01 1.7215897652018715e+01 -3.0619730806082021e+01 3 -3.0675317991144063e+01 -6.2338014537455528e+01 -2.4093764988937252e+01 4 -5.2186950995461077e+00 1.5388493910159622e+00 -4.0518642704153489e+00 5 -1.9740472219907386e+00 -1.6710869413430212e+00 7.2060846542775732e+00 6 -9.7531884089785336e+01 9.9793556580413593e+01 5.2098481038771901e+01 7 4.1240901037470978e+00 -2.6627630139738919e+01 -1.3429437375227437e+02 8 4.0961464557336393e+00 -1.6859216412227742e+00 5.7786048678057334e+01 9 1.3898962563226151e+01 6.1784815300352385e+00 5.3698406201380600e+01 10 6.9395067324736331e+01 -8.8387443730071126e+01 -2.9777902877382065e+01 11 -2.6886774410153995e+00 -2.5516346181388614e+00 -6.9603326359120121e+00 12 1.3657116374147838e+01 5.0998174536259011e+00 -3.8311422196898803e+00 13 5.2106464538019850e+00 -1.9694276886777915e+00 -3.1806000271177143e-01 14 -3.2502839177058052e+00 7.6870953022794242e-01 -5.2552653229769204e+00 15 2.5381417765419339e-03 5.5670489097503530e+00 1.0731442832077982e+00 16 4.7451100017037810e+01 -4.0685593584410093e+01 -9.5760224948203970e+01 17 -4.3207417432057618e+01 3.4918390165235508e+01 1.0330298136883876e+02 18 -7.8633626956610705e-02 5.1621863754062458e+00 -7.8408453675787255e+00 19 2.3491071350704815e+00 -8.8427683425379833e-01 5.9940920406682379e+00 20 -2.9045058075719248e+00 -4.1696098186895840e+00 3.9210010976007874e+00 21 -1.1670443819074521e+01 -1.0138720509131051e+01 3.5558210752504820e+01 22 -1.9698153723974421e+01 -6.0607216096940499e+00 -2.7508478755382473e+01 23 3.0835222734122727e+01 1.6748088264051564e+01 -7.4052523774694459e+00 24 9.4619363908432437e+00 -3.3810430721396280e+01 2.0200434023345363e+01 25 -3.0551295230862227e+01 1.9603242823861462e+00 -2.4994048576690659e+01 26 2.0444751175621061e+01 3.1599870621201820e+01 4.0782746097595677e+00 27 6.0377133407499386e+00 -3.4167133913114682e+01 1.2057831650379896e+01 28 -2.9188933983003132e+01 1.0118794842901607e+01 -1.8843451954617606e+01 29 2.3619323491389739e+01 2.4015398350159305e+01 6.7599228374505618e+00 ... unittest/force-styles/tests/mol-pair-born_coul_wolf_cs.yaml 0 → 100644 +98 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Thu Aug 6 15:40:59 202 epsilon: 5e-14 prerequisites: ! | atom full pair born/coul/wolf/cs pre_commands: ! "" post_commands: ! "" input_file: in.fourmol pair_style: born/coul/wolf/cs 0.25 8.0 pair_coeff: ! | 1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613 141.547923828784 1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663 4.09225030876458 1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725 403.51858739517 1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726 1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726 2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071 0.177172207445923 2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284 17.5662073921955 2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855 0.000703093129207124 2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145 12.548008396489 3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117 1019.38354056979 3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904 3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904 4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722 4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722 5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722 extract: ! "" natoms: 29 init_vdwl: 225.01325775005 init_coul: -115.714526063965 init_stress: ! |2- 4.6548476353031594e+02 4.5051121181207009e+02 7.8830780607527231e+02 -1.0070292272125855e+02 3.7932502866866884e+01 1.0553864562325978e+02 init_forces: ! |2 1 -4.4641074718374725e+00 6.5654664922425383e+01 8.4289201975265982e+01 2 4.0311842353028624e+01 3.0257535401299727e+01 -4.9096930370239420e+01 3 -3.3553276996952135e+01 -9.0454690885444151e+01 -3.5286204897949617e+01 4 -5.4326075691646443e+00 1.4750070332641836e+00 -4.1453377417337585e+00 5 -2.1840552105120996e+00 -2.0820945236498698e+00 7.8504362907775436e+00 6 -1.3458475468447566e+02 1.4573608496561206e+02 1.3350063946264041e+02 7 3.1172252284802022e+00 -4.3128967618489632e+01 -2.4355183830544655e+02 8 7.7977506904524736e+00 -8.5382231680036966e+00 6.6109004772120187e+01 9 1.9941491302607346e+01 1.3989277582182680e+01 8.2015176223230981e+01 10 9.2986332060941479e+01 -1.1563939008048585e+02 -3.3767913886593711e+01 11 -2.4897126629767046e+00 -2.8321358843182929e+00 -7.0356961622427328e+00 12 1.4309767269332687e+01 5.0245809380075501e+00 -3.2735260664726580e+00 13 5.5540753662652991e+00 -2.2023993732628724e+00 -3.0618787941595521e-01 14 -3.4645291929560260e+00 9.0208906948568457e-01 -6.1598725549849505e+00 15 1.6497973196839777e-01 5.7610138437210665e+00 1.0388423002469944e+00 16 7.5198550890136474e+01 -5.8250369682046085e+01 -1.7473483250665461e+02 17 -7.2047911016472383e+01 5.3986247830551854e+01 1.8071845329505268e+02 18 5.4865434693948656e-01 5.4795093909080022e+00 -8.4742180617754261e+00 19 1.9220633751034335e+00 -1.0885665726844072e+00 5.9236082764536597e+00 20 -2.9954564482234232e+00 -4.2803216032204512e+00 4.4747365104553065e+00 21 -1.6525887219216497e+01 -1.6791180321860907e+01 5.2088959037553686e+01 22 -2.7794558712527092e+01 -7.9035624631990222e+00 -4.0215539211939507e+01 23 4.3840858038837148e+01 2.5199748035048131e+01 -1.1304867969464670e+01 24 9.7024935924746885e+00 -4.6652912712429405e+01 2.5828050400755362e+01 25 -3.8034229076586527e+01 3.3184478584168597e+00 -3.1022383460045873e+01 26 2.7759257897664831e+01 4.3090577628646948e+01 4.5508599095678681e+00 27 9.4540809516247997e+00 -5.0442863407123895e+01 1.9202978230103980e+01 28 -4.2634181882990461e+01 1.5556514661238062e+01 -2.8124333709589376e+01 29 3.3595845049033763e+01 3.4856379135410322e+01 8.9087361003241234e+00 run_vdwl: 158.434782247931 run_coul: -113.929272955805 run_stress: ! |2- 3.6457599858106312e+02 3.5447775569312569e+02 5.1484466370894995e+02 -9.2184537777848661e+01 3.3327026119666925e+01 7.7318576297238266e+01 run_forces: ! |2 1 3.3128565928816638e+00 5.4462232338907683e+01 5.7819825620081396e+01 2 2.4741711089801687e+01 1.7215897652018725e+01 -3.0619730806082039e+01 3 -3.0675317991144063e+01 -6.2338014537455528e+01 -2.4093764988937252e+01 4 -5.2186950995461068e+00 1.5388493910159624e+00 -4.0518642704153480e+00 5 -1.9740472219907381e+00 -1.6710869413430212e+00 7.2060846542775732e+00 6 -9.7531884089785322e+01 9.9793556580413565e+01 5.2098481038771915e+01 7 4.1240901037471023e+00 -2.6627630139738915e+01 -1.3429437375227437e+02 8 4.0961464557336216e+00 -1.6859216412227556e+00 5.7786048678057305e+01 9 1.3898962563226153e+01 6.1784815300352367e+00 5.3698406201380600e+01 10 6.9395067324736331e+01 -8.8387443730071126e+01 -2.9777902877382061e+01 11 -2.6886774410154004e+00 -2.5516346181388623e+00 -6.9603326359120139e+00 12 1.3657116374147842e+01 5.0998174536259002e+00 -3.8311422196898794e+00 13 5.2106464538019868e+00 -1.9694276886777924e+00 -3.1806000271177137e-01 14 -3.2502839177058052e+00 7.6870953022794231e-01 -5.2552653229769231e+00 15 2.5381417765425567e-03 5.5670489097503548e+00 1.0731442832077982e+00 16 4.7451100017037810e+01 -4.0685593584410100e+01 -9.5760224948203970e+01 17 -4.3207417432057625e+01 3.4918390165235508e+01 1.0330298136883876e+02 18 -7.8633626956618755e-02 5.1621863754062369e+00 -7.8408453675787166e+00 19 2.3491071350704882e+00 -8.8427683425379233e-01 5.9940920406682432e+00 20 -2.9045058075719221e+00 -4.1696098186895822e+00 3.9210010976007812e+00 21 -1.1670443819074549e+01 -1.0138720509131064e+01 3.5558210752504799e+01 22 -1.9698153723974411e+01 -6.0607216096940473e+00 -2.7508478755382452e+01 23 3.0835222734122745e+01 1.6748088264051574e+01 -7.4052523774694468e+00 24 9.4619363908432472e+00 -3.3810430721396251e+01 2.0200434023345355e+01 25 -3.0551295230862216e+01 1.9603242823861455e+00 -2.4994048576690645e+01 26 2.0444751175621047e+01 3.1599870621201791e+01 4.0782746097595632e+00 27 6.0377133407499599e+00 -3.4167133913114647e+01 1.2057831650379899e+01 28 -2.9188933983003132e+01 1.0118794842901602e+01 -1.8843451954617603e+01 29 2.3619323491389721e+01 2.4015398350159277e+01 6.7599228374505573e+00 ... unittest/force-styles/tests/mol-pair-buck_coul_table_cs.yaml 0 → 100644 +103 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Thu Aug 6 15:41:17 202 epsilon: 5e-14 prerequisites: ! | atom full pair buck/coul/long/cs kspace ewald pre_commands: ! "" post_commands: ! | pair_modify table 16 kspace_style ewald 1.0e-6 kspace_modify gewald 0.3 kspace_modify compute no input_file: in.fourmol pair_style: buck/coul/long/cs 8.0 pair_coeff: ! | 1 1 170339.505032359 0.166879344173798 13.642356513989 1 2 85988.1490021027 0.116722557424471 0.80085535265993 1 3 169866.420176425 0.190286500706475 29.9623467274028 1 4 147160.913151695 0.186942613268455 23.3320434749744 1 5 147160.913151695 0.186942613268455 23.3320434749744 2 2 43972.4676803832 0.0665738276248451 0.0138732735747516 2 3 85535.686235147 0.140128612516736 2.39406114840173 2 4 45975.8370021332 0.0331639834863857 0.000214673167591639 2 5 74124.142292174 0.136784828511181 1.79395952625758 3 3 169504.649065961 0.213692863412526 60.0617510100503 3 4 146835.114678908 0.210349185259049 47.3225728524629 3 5 146835.114678908 0.210349185259049 47.3225728524629 4 4 127198.698386798 0.207005479340455 37.2289658745028 4 5 127198.698386798 0.207005479340455 37.2289658745028 5 5 127198.698386798 0.207005479340455 37.2289658745028 extract: ! "" natoms: 29 init_vdwl: 143.749538808183 init_coul: 225.821984927182 init_stress: ! |2- 2.6268462974492968e+02 2.4453040393552541e+02 4.2238514060239214e+02 -4.9838161454365292e+01 2.3794926056854369e+01 5.6299162695298399e+01 init_forces: ! |2 1 -1.4474100521931734e+00 3.7999179450014772e+01 4.9063406557889500e+01 2 2.3385022495157987e+01 1.6548235144847698e+01 -2.9130926039474712e+01 3 -1.9509489550735033e+01 -5.0839327648435770e+01 -2.0151992745211167e+01 4 -4.2902698972297442e+00 1.1246088489731383e+00 -3.2386592624453137e+00 5 -1.8673394141543302e+00 -1.5566611881491335e+00 6.0081950212154283e+00 6 -6.9623881283005630e+01 7.3169304364979581e+01 6.3504463501478554e+01 7 2.4975435761884730e-02 -2.0564775327035175e+01 -1.2606742324039315e+02 8 1.1999191074770632e+00 -1.8702577279588799e+00 3.7422567833947625e+01 9 1.2011011222165862e+01 5.3887637616050990e+00 4.7397757726024381e+01 10 4.8240765501162777e+01 -6.2509801594788435e+01 -1.8154762950889072e+01 11 -2.0864928065846824e+00 -1.9911619911750849e+00 -5.4829373375012489e+00 12 1.1614106788360564e+01 3.5496522897555636e+00 -2.2649464909357775e+00 13 4.3603063344542710e+00 -1.7673749967279453e+00 -2.5815690339563580e-01 14 -2.8755555552744765e+00 7.2403083986741390e-01 -4.7878692303651871e+00 15 2.4918576379886440e-01 4.4128463923329182e+00 6.2377962512772278e-01 16 4.0306846127199627e+01 -3.2805119918096594e+01 -8.8341499296477650e+01 17 -3.8536200831190357e+01 3.0773684507253115e+01 9.2201619088812706e+01 18 3.5425642758390541e-01 4.7680398295217046e+00 -7.8547870198537453e+00 19 1.9901533408854648e+00 -7.2128361459991974e-01 5.5218494671751186e+00 20 -2.9133357222363214e+00 -3.9874246613858055e+00 4.1253536765779346e+00 21 -8.8844189331014825e+00 -8.3728544079059777e+00 2.7527608861379122e+01 22 -1.5742538708198508e+01 -4.8230900934273357e+00 -2.1626112497090229e+01 23 2.4211637786695405e+01 1.3610529407684473e+01 -5.3978715345982025e+00 24 5.3555857507560400e+00 -2.4300741057279755e+01 1.3582578590277270e+01 25 -2.1457608977791121e+01 1.0103873657475164e+00 -1.7196007023742986e+01 26 1.5538206439792107e+01 2.3034585733444043e+01 2.9963429380141822e+00 27 4.6275334941967543e+00 -2.6304805910222296e+01 9.9375838993500700e+00 28 -2.3342806294704374e+01 7.6604309199589586e+00 -1.5178345228324231e+01 29 1.9107836010950663e+01 1.8640401281202131e+01 5.2191900134286620e+00 run_vdwl: 121.726020551997 run_coul: 226.519891527114 run_stress: ! |2- 2.3590213320105298e+02 2.1786398072409648e+02 3.4555765831337095e+02 -4.8490232761656124e+01 2.2044798503485261e+01 5.0730484185008791e+01 run_forces: ! |2 1 1.5698351611194183e+00 3.4705553776289968e+01 4.0148494651537312e+01 2 1.8094878098906385e+01 1.2213631773040380e+01 -2.2605064731153583e+01 3 -1.8970349854476876e+01 -4.2047723222875746e+01 -1.6680481370294771e+01 4 -4.0730430941125020e+00 1.1077152158174526e+00 -3.1425820973356440e+00 5 -1.7469084162435471e+00 -1.3413000117496374e+00 5.6286883327968571e+00 6 -5.9373581582284892e+01 6.0904872991287156e+01 4.0745561282511730e+01 7 9.5244044268409656e-01 -1.6629783269354995e+01 -9.4751675379705475e+01 8 -5.2493263464385931e-02 8.2699080659578028e-01 3.5936462900284091e+01 9 1.0123266774078781e+01 2.3916821855713142e+00 3.8071799624151225e+01 10 4.2031045467708729e+01 -5.5269901926409460e+01 -1.7617529988444300e+01 11 -2.0952561704599284e+00 -1.6935809829444961e+00 -5.1512425273817612e+00 12 1.1255683037659663e+01 3.5014137616697600e+00 -2.7019801840306688e+00 13 4.1367924272221339e+00 -1.6074669601497877e+00 -2.5938612593137478e-01 14 -2.7211641736513119e+00 6.2995908596480965e-01 -4.1812670667980667e+00 15 1.3850192107718087e-01 4.3143680324661409e+00 6.6656344056949879e-01 16 3.2834766603049488e+01 -2.8386833646881232e+01 -6.7144587837832404e+01 17 -3.0854760806896543e+01 2.6148953355815848e+01 7.1307051071989193e+01 18 -2.1756644257912217e-01 4.3443558484688607e+00 -7.4141063956992026e+00 19 2.4152819132912429e+00 -4.3994318940508109e-01 5.6617857267410594e+00 20 -2.8256177155624167e+00 -3.8503357047228968e+00 3.6226757330654120e+00 21 -7.7979060759600456e+00 -6.3680972163068592e+00 2.2973713283248994e+01 22 -1.3550758515675300e+01 -4.3873066049378355e+00 -1.8044489585951414e+01 23 2.0908999210401618e+01 1.1185895163314989e+01 -4.3920100694955240e+00 24 6.0257606039077398e+00 -2.1770291575230864e+01 1.2877129718840269e+01 25 -2.0654141227382446e+01 6.5561755638050379e-01 -1.6655672718417502e+01 26 1.4031297826602067e+01 2.0860814734922215e+01 3.1333927179461671e+00 27 4.0575768351367785e+00 -2.1951953181136162e+01 7.9047129234045492e+00 28 -1.9856080995920323e+01 6.2813004282678371e+00 -1.2674007240243292e+01 29 1.6213502011824300e+01 1.5671392776232038e+01 4.7380519116286353e+00 ... Loading
unittest/force-styles/tests/mol-pair-born_coul_dsf_cs.yaml 0 → 100644 +98 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Thu Aug 6 15:40:58 202 epsilon: 5e-14 prerequisites: ! | atom full pair born/coul/dsf/cs pre_commands: ! "" post_commands: ! "" input_file: in.fourmol pair_style: born/coul/dsf/cs 0.25 8.0 pair_coeff: ! | 1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613 141.547923828784 1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663 4.09225030876458 1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725 403.51858739517 1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726 1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726 2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071 0.177172207445923 2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284 17.5662073921955 2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855 0.000703093129207124 2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145 12.548008396489 3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117 1019.38354056979 3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904 3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904 4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722 4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722 5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722 extract: ! "" natoms: 29 init_vdwl: 225.01325775005 init_coul: -116.262182085427 init_stress: ! |2- 4.6548476353031594e+02 4.5051121181207020e+02 7.8830780607527242e+02 -1.0070292272125850e+02 3.7932502866866969e+01 1.0553864562325985e+02 init_forces: ! |2 1 -4.4641074718374796e+00 6.5654664922425383e+01 8.4289201975265982e+01 2 4.0311842353028624e+01 3.0257535401299727e+01 -4.9096930370239420e+01 3 -3.3553276996952135e+01 -9.0454690885444151e+01 -3.5286204897949617e+01 4 -5.4326075691646452e+00 1.4750070332641836e+00 -4.1453377417337594e+00 5 -2.1840552105120996e+00 -2.0820945236498694e+00 7.8504362907775436e+00 6 -1.3458475468447563e+02 1.4573608496561206e+02 1.3350063946264041e+02 7 3.1172252284802044e+00 -4.3128967618489632e+01 -2.4355183830544655e+02 8 7.7977506904524754e+00 -8.5382231680036949e+00 6.6109004772120187e+01 9 1.9941491302607346e+01 1.3989277582182677e+01 8.2015176223230995e+01 10 9.2986332060941479e+01 -1.1563939008048585e+02 -3.3767913886593711e+01 11 -2.4897126629767046e+00 -2.8321358843182951e+00 -7.0356961622427345e+00 12 1.4309767269332680e+01 5.0245809380075501e+00 -3.2735260664726580e+00 13 5.5540753662653000e+00 -2.2023993732628737e+00 -3.0618787941595627e-01 14 -3.4645291929560251e+00 9.0208906948568557e-01 -6.1598725549849496e+00 15 1.6497973196839805e-01 5.7610138437210674e+00 1.0388423002469940e+00 16 7.5198550890136460e+01 -5.8250369682046070e+01 -1.7473483250665458e+02 17 -7.2047911016472369e+01 5.3986247830551847e+01 1.8071845329505265e+02 18 5.4865434693949500e-01 5.4795093909080101e+00 -8.4742180617754297e+00 19 1.9220633751034331e+00 -1.0885665726844067e+00 5.9236082764536580e+00 20 -2.9954564482234325e+00 -4.2803216032204601e+00 4.4747365104553127e+00 21 -1.6525887219216475e+01 -1.6791180321860896e+01 5.2088959037553678e+01 22 -2.7794558712527092e+01 -7.9035624631990213e+00 -4.0215539211939507e+01 23 4.3840858038837126e+01 2.5199748035048120e+01 -1.1304867969464665e+01 24 9.7024935924746742e+00 -4.6652912712429462e+01 2.5828050400755373e+01 25 -3.8034229076586556e+01 3.3184478584168566e+00 -3.1022383460045887e+01 26 2.7759257897664870e+01 4.3090577628647004e+01 4.5508599095678770e+00 27 9.4540809516248068e+00 -5.0442863407123852e+01 1.9202978230103980e+01 28 -4.2634181882990454e+01 1.5556514661238053e+01 -2.8124333709589369e+01 29 3.3595845049033741e+01 3.4856379135410293e+01 8.9087361003241199e+00 run_vdwl: 158.434782247931 run_coul: -114.493744545081 run_stress: ! |2- 3.6457599858106323e+02 3.5447775569312563e+02 5.1484466370895007e+02 -9.2184537777848647e+01 3.3327026119667003e+01 7.7318576297238295e+01 run_forces: ! |2 1 3.3128565928816736e+00 5.4462232338907675e+01 5.7819825620081382e+01 2 2.4741711089801676e+01 1.7215897652018715e+01 -3.0619730806082021e+01 3 -3.0675317991144063e+01 -6.2338014537455528e+01 -2.4093764988937252e+01 4 -5.2186950995461077e+00 1.5388493910159622e+00 -4.0518642704153489e+00 5 -1.9740472219907386e+00 -1.6710869413430212e+00 7.2060846542775732e+00 6 -9.7531884089785336e+01 9.9793556580413593e+01 5.2098481038771901e+01 7 4.1240901037470978e+00 -2.6627630139738919e+01 -1.3429437375227437e+02 8 4.0961464557336393e+00 -1.6859216412227742e+00 5.7786048678057334e+01 9 1.3898962563226151e+01 6.1784815300352385e+00 5.3698406201380600e+01 10 6.9395067324736331e+01 -8.8387443730071126e+01 -2.9777902877382065e+01 11 -2.6886774410153995e+00 -2.5516346181388614e+00 -6.9603326359120121e+00 12 1.3657116374147838e+01 5.0998174536259011e+00 -3.8311422196898803e+00 13 5.2106464538019850e+00 -1.9694276886777915e+00 -3.1806000271177143e-01 14 -3.2502839177058052e+00 7.6870953022794242e-01 -5.2552653229769204e+00 15 2.5381417765419339e-03 5.5670489097503530e+00 1.0731442832077982e+00 16 4.7451100017037810e+01 -4.0685593584410093e+01 -9.5760224948203970e+01 17 -4.3207417432057618e+01 3.4918390165235508e+01 1.0330298136883876e+02 18 -7.8633626956610705e-02 5.1621863754062458e+00 -7.8408453675787255e+00 19 2.3491071350704815e+00 -8.8427683425379833e-01 5.9940920406682379e+00 20 -2.9045058075719248e+00 -4.1696098186895840e+00 3.9210010976007874e+00 21 -1.1670443819074521e+01 -1.0138720509131051e+01 3.5558210752504820e+01 22 -1.9698153723974421e+01 -6.0607216096940499e+00 -2.7508478755382473e+01 23 3.0835222734122727e+01 1.6748088264051564e+01 -7.4052523774694459e+00 24 9.4619363908432437e+00 -3.3810430721396280e+01 2.0200434023345363e+01 25 -3.0551295230862227e+01 1.9603242823861462e+00 -2.4994048576690659e+01 26 2.0444751175621061e+01 3.1599870621201820e+01 4.0782746097595677e+00 27 6.0377133407499386e+00 -3.4167133913114682e+01 1.2057831650379896e+01 28 -2.9188933983003132e+01 1.0118794842901607e+01 -1.8843451954617606e+01 29 2.3619323491389739e+01 2.4015398350159305e+01 6.7599228374505618e+00 ...
unittest/force-styles/tests/mol-pair-born_coul_wolf_cs.yaml 0 → 100644 +98 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Thu Aug 6 15:40:59 202 epsilon: 5e-14 prerequisites: ! | atom full pair born/coul/wolf/cs pre_commands: ! "" post_commands: ! "" input_file: in.fourmol pair_style: born/coul/wolf/cs 0.25 8.0 pair_coeff: ! | 1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613 141.547923828784 1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663 4.09225030876458 1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725 403.51858739517 1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726 1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726 2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071 0.177172207445923 2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284 17.5662073921955 2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855 0.000703093129207124 2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145 12.548008396489 3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117 1019.38354056979 3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904 3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904 4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722 4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722 5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722 extract: ! "" natoms: 29 init_vdwl: 225.01325775005 init_coul: -115.714526063965 init_stress: ! |2- 4.6548476353031594e+02 4.5051121181207009e+02 7.8830780607527231e+02 -1.0070292272125855e+02 3.7932502866866884e+01 1.0553864562325978e+02 init_forces: ! |2 1 -4.4641074718374725e+00 6.5654664922425383e+01 8.4289201975265982e+01 2 4.0311842353028624e+01 3.0257535401299727e+01 -4.9096930370239420e+01 3 -3.3553276996952135e+01 -9.0454690885444151e+01 -3.5286204897949617e+01 4 -5.4326075691646443e+00 1.4750070332641836e+00 -4.1453377417337585e+00 5 -2.1840552105120996e+00 -2.0820945236498698e+00 7.8504362907775436e+00 6 -1.3458475468447566e+02 1.4573608496561206e+02 1.3350063946264041e+02 7 3.1172252284802022e+00 -4.3128967618489632e+01 -2.4355183830544655e+02 8 7.7977506904524736e+00 -8.5382231680036966e+00 6.6109004772120187e+01 9 1.9941491302607346e+01 1.3989277582182680e+01 8.2015176223230981e+01 10 9.2986332060941479e+01 -1.1563939008048585e+02 -3.3767913886593711e+01 11 -2.4897126629767046e+00 -2.8321358843182929e+00 -7.0356961622427328e+00 12 1.4309767269332687e+01 5.0245809380075501e+00 -3.2735260664726580e+00 13 5.5540753662652991e+00 -2.2023993732628724e+00 -3.0618787941595521e-01 14 -3.4645291929560260e+00 9.0208906948568457e-01 -6.1598725549849505e+00 15 1.6497973196839777e-01 5.7610138437210665e+00 1.0388423002469944e+00 16 7.5198550890136474e+01 -5.8250369682046085e+01 -1.7473483250665461e+02 17 -7.2047911016472383e+01 5.3986247830551854e+01 1.8071845329505268e+02 18 5.4865434693948656e-01 5.4795093909080022e+00 -8.4742180617754261e+00 19 1.9220633751034335e+00 -1.0885665726844072e+00 5.9236082764536597e+00 20 -2.9954564482234232e+00 -4.2803216032204512e+00 4.4747365104553065e+00 21 -1.6525887219216497e+01 -1.6791180321860907e+01 5.2088959037553686e+01 22 -2.7794558712527092e+01 -7.9035624631990222e+00 -4.0215539211939507e+01 23 4.3840858038837148e+01 2.5199748035048131e+01 -1.1304867969464670e+01 24 9.7024935924746885e+00 -4.6652912712429405e+01 2.5828050400755362e+01 25 -3.8034229076586527e+01 3.3184478584168597e+00 -3.1022383460045873e+01 26 2.7759257897664831e+01 4.3090577628646948e+01 4.5508599095678681e+00 27 9.4540809516247997e+00 -5.0442863407123895e+01 1.9202978230103980e+01 28 -4.2634181882990461e+01 1.5556514661238062e+01 -2.8124333709589376e+01 29 3.3595845049033763e+01 3.4856379135410322e+01 8.9087361003241234e+00 run_vdwl: 158.434782247931 run_coul: -113.929272955805 run_stress: ! |2- 3.6457599858106312e+02 3.5447775569312569e+02 5.1484466370894995e+02 -9.2184537777848661e+01 3.3327026119666925e+01 7.7318576297238266e+01 run_forces: ! |2 1 3.3128565928816638e+00 5.4462232338907683e+01 5.7819825620081396e+01 2 2.4741711089801687e+01 1.7215897652018725e+01 -3.0619730806082039e+01 3 -3.0675317991144063e+01 -6.2338014537455528e+01 -2.4093764988937252e+01 4 -5.2186950995461068e+00 1.5388493910159624e+00 -4.0518642704153480e+00 5 -1.9740472219907381e+00 -1.6710869413430212e+00 7.2060846542775732e+00 6 -9.7531884089785322e+01 9.9793556580413565e+01 5.2098481038771915e+01 7 4.1240901037471023e+00 -2.6627630139738915e+01 -1.3429437375227437e+02 8 4.0961464557336216e+00 -1.6859216412227556e+00 5.7786048678057305e+01 9 1.3898962563226153e+01 6.1784815300352367e+00 5.3698406201380600e+01 10 6.9395067324736331e+01 -8.8387443730071126e+01 -2.9777902877382061e+01 11 -2.6886774410154004e+00 -2.5516346181388623e+00 -6.9603326359120139e+00 12 1.3657116374147842e+01 5.0998174536259002e+00 -3.8311422196898794e+00 13 5.2106464538019868e+00 -1.9694276886777924e+00 -3.1806000271177137e-01 14 -3.2502839177058052e+00 7.6870953022794231e-01 -5.2552653229769231e+00 15 2.5381417765425567e-03 5.5670489097503548e+00 1.0731442832077982e+00 16 4.7451100017037810e+01 -4.0685593584410100e+01 -9.5760224948203970e+01 17 -4.3207417432057625e+01 3.4918390165235508e+01 1.0330298136883876e+02 18 -7.8633626956618755e-02 5.1621863754062369e+00 -7.8408453675787166e+00 19 2.3491071350704882e+00 -8.8427683425379233e-01 5.9940920406682432e+00 20 -2.9045058075719221e+00 -4.1696098186895822e+00 3.9210010976007812e+00 21 -1.1670443819074549e+01 -1.0138720509131064e+01 3.5558210752504799e+01 22 -1.9698153723974411e+01 -6.0607216096940473e+00 -2.7508478755382452e+01 23 3.0835222734122745e+01 1.6748088264051574e+01 -7.4052523774694468e+00 24 9.4619363908432472e+00 -3.3810430721396251e+01 2.0200434023345355e+01 25 -3.0551295230862216e+01 1.9603242823861455e+00 -2.4994048576690645e+01 26 2.0444751175621047e+01 3.1599870621201791e+01 4.0782746097595632e+00 27 6.0377133407499599e+00 -3.4167133913114647e+01 1.2057831650379899e+01 28 -2.9188933983003132e+01 1.0118794842901602e+01 -1.8843451954617603e+01 29 2.3619323491389721e+01 2.4015398350159277e+01 6.7599228374505573e+00 ...
unittest/force-styles/tests/mol-pair-buck_coul_table_cs.yaml 0 → 100644 +103 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Thu Aug 6 15:41:17 202 epsilon: 5e-14 prerequisites: ! | atom full pair buck/coul/long/cs kspace ewald pre_commands: ! "" post_commands: ! | pair_modify table 16 kspace_style ewald 1.0e-6 kspace_modify gewald 0.3 kspace_modify compute no input_file: in.fourmol pair_style: buck/coul/long/cs 8.0 pair_coeff: ! | 1 1 170339.505032359 0.166879344173798 13.642356513989 1 2 85988.1490021027 0.116722557424471 0.80085535265993 1 3 169866.420176425 0.190286500706475 29.9623467274028 1 4 147160.913151695 0.186942613268455 23.3320434749744 1 5 147160.913151695 0.186942613268455 23.3320434749744 2 2 43972.4676803832 0.0665738276248451 0.0138732735747516 2 3 85535.686235147 0.140128612516736 2.39406114840173 2 4 45975.8370021332 0.0331639834863857 0.000214673167591639 2 5 74124.142292174 0.136784828511181 1.79395952625758 3 3 169504.649065961 0.213692863412526 60.0617510100503 3 4 146835.114678908 0.210349185259049 47.3225728524629 3 5 146835.114678908 0.210349185259049 47.3225728524629 4 4 127198.698386798 0.207005479340455 37.2289658745028 4 5 127198.698386798 0.207005479340455 37.2289658745028 5 5 127198.698386798 0.207005479340455 37.2289658745028 extract: ! "" natoms: 29 init_vdwl: 143.749538808183 init_coul: 225.821984927182 init_stress: ! |2- 2.6268462974492968e+02 2.4453040393552541e+02 4.2238514060239214e+02 -4.9838161454365292e+01 2.3794926056854369e+01 5.6299162695298399e+01 init_forces: ! |2 1 -1.4474100521931734e+00 3.7999179450014772e+01 4.9063406557889500e+01 2 2.3385022495157987e+01 1.6548235144847698e+01 -2.9130926039474712e+01 3 -1.9509489550735033e+01 -5.0839327648435770e+01 -2.0151992745211167e+01 4 -4.2902698972297442e+00 1.1246088489731383e+00 -3.2386592624453137e+00 5 -1.8673394141543302e+00 -1.5566611881491335e+00 6.0081950212154283e+00 6 -6.9623881283005630e+01 7.3169304364979581e+01 6.3504463501478554e+01 7 2.4975435761884730e-02 -2.0564775327035175e+01 -1.2606742324039315e+02 8 1.1999191074770632e+00 -1.8702577279588799e+00 3.7422567833947625e+01 9 1.2011011222165862e+01 5.3887637616050990e+00 4.7397757726024381e+01 10 4.8240765501162777e+01 -6.2509801594788435e+01 -1.8154762950889072e+01 11 -2.0864928065846824e+00 -1.9911619911750849e+00 -5.4829373375012489e+00 12 1.1614106788360564e+01 3.5496522897555636e+00 -2.2649464909357775e+00 13 4.3603063344542710e+00 -1.7673749967279453e+00 -2.5815690339563580e-01 14 -2.8755555552744765e+00 7.2403083986741390e-01 -4.7878692303651871e+00 15 2.4918576379886440e-01 4.4128463923329182e+00 6.2377962512772278e-01 16 4.0306846127199627e+01 -3.2805119918096594e+01 -8.8341499296477650e+01 17 -3.8536200831190357e+01 3.0773684507253115e+01 9.2201619088812706e+01 18 3.5425642758390541e-01 4.7680398295217046e+00 -7.8547870198537453e+00 19 1.9901533408854648e+00 -7.2128361459991974e-01 5.5218494671751186e+00 20 -2.9133357222363214e+00 -3.9874246613858055e+00 4.1253536765779346e+00 21 -8.8844189331014825e+00 -8.3728544079059777e+00 2.7527608861379122e+01 22 -1.5742538708198508e+01 -4.8230900934273357e+00 -2.1626112497090229e+01 23 2.4211637786695405e+01 1.3610529407684473e+01 -5.3978715345982025e+00 24 5.3555857507560400e+00 -2.4300741057279755e+01 1.3582578590277270e+01 25 -2.1457608977791121e+01 1.0103873657475164e+00 -1.7196007023742986e+01 26 1.5538206439792107e+01 2.3034585733444043e+01 2.9963429380141822e+00 27 4.6275334941967543e+00 -2.6304805910222296e+01 9.9375838993500700e+00 28 -2.3342806294704374e+01 7.6604309199589586e+00 -1.5178345228324231e+01 29 1.9107836010950663e+01 1.8640401281202131e+01 5.2191900134286620e+00 run_vdwl: 121.726020551997 run_coul: 226.519891527114 run_stress: ! |2- 2.3590213320105298e+02 2.1786398072409648e+02 3.4555765831337095e+02 -4.8490232761656124e+01 2.2044798503485261e+01 5.0730484185008791e+01 run_forces: ! |2 1 1.5698351611194183e+00 3.4705553776289968e+01 4.0148494651537312e+01 2 1.8094878098906385e+01 1.2213631773040380e+01 -2.2605064731153583e+01 3 -1.8970349854476876e+01 -4.2047723222875746e+01 -1.6680481370294771e+01 4 -4.0730430941125020e+00 1.1077152158174526e+00 -3.1425820973356440e+00 5 -1.7469084162435471e+00 -1.3413000117496374e+00 5.6286883327968571e+00 6 -5.9373581582284892e+01 6.0904872991287156e+01 4.0745561282511730e+01 7 9.5244044268409656e-01 -1.6629783269354995e+01 -9.4751675379705475e+01 8 -5.2493263464385931e-02 8.2699080659578028e-01 3.5936462900284091e+01 9 1.0123266774078781e+01 2.3916821855713142e+00 3.8071799624151225e+01 10 4.2031045467708729e+01 -5.5269901926409460e+01 -1.7617529988444300e+01 11 -2.0952561704599284e+00 -1.6935809829444961e+00 -5.1512425273817612e+00 12 1.1255683037659663e+01 3.5014137616697600e+00 -2.7019801840306688e+00 13 4.1367924272221339e+00 -1.6074669601497877e+00 -2.5938612593137478e-01 14 -2.7211641736513119e+00 6.2995908596480965e-01 -4.1812670667980667e+00 15 1.3850192107718087e-01 4.3143680324661409e+00 6.6656344056949879e-01 16 3.2834766603049488e+01 -2.8386833646881232e+01 -6.7144587837832404e+01 17 -3.0854760806896543e+01 2.6148953355815848e+01 7.1307051071989193e+01 18 -2.1756644257912217e-01 4.3443558484688607e+00 -7.4141063956992026e+00 19 2.4152819132912429e+00 -4.3994318940508109e-01 5.6617857267410594e+00 20 -2.8256177155624167e+00 -3.8503357047228968e+00 3.6226757330654120e+00 21 -7.7979060759600456e+00 -6.3680972163068592e+00 2.2973713283248994e+01 22 -1.3550758515675300e+01 -4.3873066049378355e+00 -1.8044489585951414e+01 23 2.0908999210401618e+01 1.1185895163314989e+01 -4.3920100694955240e+00 24 6.0257606039077398e+00 -2.1770291575230864e+01 1.2877129718840269e+01 25 -2.0654141227382446e+01 6.5561755638050379e-01 -1.6655672718417502e+01 26 1.4031297826602067e+01 2.0860814734922215e+01 3.1333927179461671e+00 27 4.0575768351367785e+00 -2.1951953181136162e+01 7.9047129234045492e+00 28 -1.9856080995920323e+01 6.2813004282678371e+00 -1.2674007240243292e+01 29 1.6213502011824300e+01 1.5671392776232038e+01 4.7380519116286353e+00 ...
