Loading unittest/force-styles/tests/mol-pair-born_coul_dsf.yaml 0 → 100644 +98 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Sat Aug 1 16:17:46 202 epsilon: 5e-14 prerequisites: ! | atom full pair born/coul/dsf pre_commands: ! "" post_commands: ! "" input_file: in.fourmol pair_style: born/coul/dsf 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.yaml 0 → 100644 +98 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Sat Aug 1 16:19:43 202 epsilon: 5e-14 prerequisites: ! | atom full pair born/coul/wolf pre_commands: ! "" post_commands: ! "" input_file: in.fourmol pair_style: born/coul/wolf 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 7.8830780607527208e+02 -1.0070292272125866e+02 3.7932502866866926e+01 1.0553864562325973e+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 -2.0820945236498694e+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 7.7977506904524718e+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 -2.8321358843182929e+00 -7.0356961622427328e+00 12 1.4309767269332688e+01 5.0245809380075492e+00 -3.2735260664726571e+00 13 5.5540753662652982e+00 -2.2023993732628724e+00 -3.0618787941595543e-01 14 -3.4645291929560260e+00 9.0208906948568501e-01 -6.1598725549849505e+00 15 1.6497973196839799e-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 5.4795093909080039e+00 -8.4742180617754261e+00 19 1.9220633751034335e+00 -1.0885665726844067e+00 5.9236082764536597e+00 20 -2.9954564482234232e+00 -4.2803216032204512e+00 4.4747365104553065e+00 21 -1.6525887219216504e+01 -1.6791180321860907e+01 5.2088959037553671e+01 22 -2.7794558712527085e+01 -7.9035624631990204e+00 -4.0215539211939493e+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 4.5508599095678690e+00 27 9.4540809516248174e+00 -5.0442863407123866e+01 1.9202978230103987e+01 28 -4.2634181882990461e+01 1.5556514661238062e+01 -2.8124333709589376e+01 29 3.3595845049033741e+01 3.4856379135410300e+01 8.9087361003241199e+00 run_vdwl: 158.434782247931 run_coul: -113.929272955805 run_stress: ! |2- 3.6457599858106312e+02 3.5447775569312563e+02 5.1484466370894995e+02 -9.2184537777848604e+01 3.3327026119666925e+01 7.7318576297238266e+01 run_forces: ! |2 1 3.3128565928816602e+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 -5.2186950995461059e+00 1.5388493910159626e+00 -4.0518642704153480e+00 5 -1.9740472219907386e+00 -1.6710869413430216e+00 7.2060846542775741e+00 6 -9.7531884089785308e+01 9.9793556580413565e+01 5.2098481038771922e+01 7 4.1240901037471023e+00 -2.6627630139738915e+01 -1.3429437375227437e+02 8 4.0961464557336074e+00 -1.6859216412227553e+00 5.7786048678057305e+01 9 1.3898962563226151e+01 6.1784815300352349e+00 5.3698406201380600e+01 10 6.9395067324736331e+01 -8.8387443730071126e+01 -2.9777902877382061e+01 11 -2.6886774410154004e+00 -2.5516346181388627e+00 -6.9603326359120139e+00 12 1.3657116374147842e+01 5.0998174536259020e+00 -3.8311422196898794e+00 13 5.2106464538019859e+00 -1.9694276886777924e+00 -3.1806000271177137e-01 14 -3.2502839177058052e+00 7.6870953022794208e-01 -5.2552653229769231e+00 15 2.5381417765427787e-03 5.5670489097503548e+00 1.0731442832077978e+00 16 4.7451100017037810e+01 -4.0685593584410100e+01 -9.5760224948203970e+01 17 -4.3207417432057618e+01 3.4918390165235508e+01 1.0330298136883876e+02 18 -7.8633626956627622e-02 5.1621863754062316e+00 -7.8408453675787255e+00 19 2.3491071350704971e+00 -8.8427683425378700e-01 5.9940920406682503e+00 20 -2.9045058075719230e+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 6.0377133407499528e+00 -3.4167133913114654e+01 1.2057831650379898e+01 28 -2.9188933983003132e+01 1.0118794842901602e+01 -1.8843451954617603e+01 29 2.3619323491389729e+01 2.4015398350159284e+01 6.7599228374505591e+00 ... unittest/force-styles/tests/mol-pair-gauss.yaml 0 → 100644 +91 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Sat Aug 1 20:26:38 202 epsilon: 5e-14 prerequisites: ! | atom full pair gauss pre_commands: ! "" post_commands: ! | pair_modify mix geometric input_file: in.fourmol pair_style: gauss 8.0 pair_coeff: ! | 1 1 0.02 0.176 2 2 0.005 1.1 2 4 0.005 4.4 3 3 0.02 0.107421875 4 4 0.015 0.114464099895942 5 5 0.015 0.114464099895942 extract: ! | a 2 natoms: 29 init_vdwl: -0.386420923215596 init_coul: 0 init_stress: ! |- -2.2163698035273618e-01 -2.4625537112111151e-01 -2.1305188258578470e-01 6.1866130132872003e-02 6.6571531323592207e-03 2.4462489698253043e-02 init_forces: ! |2 1 6.6420790881819135e-03 -2.2656352315504419e-02 -1.1151371492916272e-02 2 -4.2811279269361156e-03 -6.1319457093740913e-03 3.5655172207420469e-03 3 1.4122450625899436e-02 -6.4669361374405238e-03 -3.4547856578885819e-03 4 9.2022857012287029e-03 -9.6636513433784451e-04 5.6358203169252627e-03 5 4.8130601322131554e-03 3.8754733051119977e-03 -9.5295063547545852e-03 6 1.1694684866979214e-02 -1.1545676479204194e-04 8.9573160065516636e-03 7 9.2903486979032928e-03 2.0412909476071818e-03 2.0895988031881762e-02 8 8.2241496648224888e-03 3.2282787725485093e-03 -5.5984923599097887e-03 9 -9.1025802092398352e-04 -2.9695228458060277e-03 -1.1310732844631449e-02 10 -3.3216915418810807e-03 1.5165769941583293e-02 -1.2109299141022656e-03 11 2.8660819158744734e-03 8.4275110632676224e-03 9.5049639732687780e-03 12 -2.2598101552834836e-02 -4.9601916039375389e-03 8.4003031140324341e-03 13 -9.4516726881566388e-03 1.4305285400726016e-03 1.5058333996407797e-03 14 -3.4864885985541323e-04 -1.8689531090578431e-03 1.0873765307790662e-02 15 -4.3507528925587919e-03 -9.8039134533324957e-03 -1.2974821049077257e-03 16 -1.1020969725836332e-02 1.9784791088106480e-02 -1.1275809663597147e-02 17 -3.3419871860029715e-03 8.2289097839403427e-03 -1.8738857919511739e-02 18 -4.3521806872305014e-03 -7.8656826681131678e-03 6.5687503046006051e-03 19 9.2492265214090606e-04 7.1711662533072390e-04 5.6458533331792311e-04 20 -1.0085043451939246e-03 -9.3005491274762285e-04 5.0547579022850204e-05 21 -1.1667863590836469e-03 4.2902548011202451e-03 -2.0499762074924696e-03 22 3.1557118123179237e-03 9.5184863190457439e-04 3.9782856889301653e-03 23 -4.4281270696133268e-03 -2.5346995221498434e-03 7.5785922268409691e-04 24 -3.0622009464357529e-03 1.9851728054262412e-03 -6.5546361368900791e-03 25 3.7063223755402488e-03 -2.7523325480129519e-04 2.6231087574901247e-03 26 -2.9538296443943910e-03 -4.1309366766066275e-03 -6.6793595531402768e-04 27 1.3703266730383692e-03 6.2247400367154799e-03 -2.6349027873549895e-03 28 4.1766990025931270e-03 -1.2043760854333907e-03 2.6647558305012602e-03 29 -3.5922837617955406e-03 -3.4710661493005325e-03 -1.0719806881093012e-03 run_vdwl: -0.385719521571276 run_coul: 0 run_stress: ! |- -2.2127965562428206e-01 -2.4542254865102489e-01 -2.1311997533750865e-01 6.1590688961780077e-02 6.4710641726297407e-03 2.3860454991976896e-02 run_forces: ! |2 1 6.6339333601653496e-03 -2.2524710536472679e-02 -1.1066345716895123e-02 2 -4.2961292258735032e-03 -6.1061479512316179e-03 3.4551164581031772e-03 3 1.4098065137618113e-02 -6.5678509183120749e-03 -3.4500687443776165e-03 4 9.1297675704199062e-03 -9.2076983650763843e-04 5.6840784353467486e-03 5 4.8219769409920893e-03 3.8775965045406420e-03 -9.4999301521243983e-03 6 1.1609395172886160e-02 -1.6632611491897907e-04 8.8250864738019970e-03 7 9.2908574507960771e-03 2.0985971946703226e-03 2.0875679703349952e-02 8 8.2759269711901937e-03 3.2662972774544475e-03 -5.5734651879111030e-03 9 -8.6095270639503178e-04 -2.9570902523862082e-03 -1.1304425504033978e-02 10 -3.3641016068010651e-03 1.5129181364746619e-02 -1.1518357751169970e-03 11 2.8587329807512056e-03 8.3847827232913473e-03 9.4470919859432449e-03 12 -2.2597109016745633e-02 -4.9138934453695823e-03 8.5228034828072150e-03 13 -9.3773477120218055e-03 1.3383307270982115e-03 1.4498073944369861e-03 14 -3.2078148525200705e-04 -1.7694120286299623e-03 1.0809373712305968e-02 15 -4.3466909449344617e-03 -9.8479849482436283e-03 -1.3508873267368364e-03 16 -1.0974266662518333e-02 1.9734995902988880e-02 -1.1223816880544343e-02 17 -3.3460215145044428e-03 8.1754449563126684e-03 -1.8717672604331326e-02 18 -4.4353904552827620e-03 -7.9518043425390473e-03 6.6190908651599786e-03 19 8.6941905763071418e-04 6.7650975132080727e-04 5.6027618284191876e-04 20 -8.7479291857212624e-04 -8.1183654654835304e-04 2.8482497810329193e-05 21 -1.1799787391022290e-03 4.1795656349224598e-03 -1.9487781014492240e-03 22 3.1900249662174147e-03 9.9110559625285627e-04 3.9154102410000361e-03 23 -4.4537086142730992e-03 -2.4503511342288857e-03 7.2603134815082612e-04 24 -3.0597697342257743e-03 1.8858645847803469e-03 -6.4766291832782374e-03 25 3.7186580773971665e-03 -1.6137182737049823e-04 2.6515841867995930e-03 26 -2.9661843277505790e-03 -4.1377685212392670e-03 -7.6528608606584066e-04 27 1.3269926264425885e-03 6.2138292007353785e-03 -2.5379560415173348e-03 28 4.2062291078341146e-03 -1.1839109861043232e-03 2.6401605387391131e-03 29 -3.5767537560882274e-03 -3.4808720290122512e-03 -1.1429762022147198e-03 ... unittest/force-styles/tests/mol-pair-yukawa.yaml 0 → 100644 +89 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Sat Aug 1 18:01:12 202 epsilon: 5e-14 prerequisites: ! | atom full pair yukawa pre_commands: ! "" post_commands: ! "" input_file: in.fourmol pair_style: yukawa 2.0 8.0 pair_coeff: ! | 1 1 100.0 2 2 1.0 2 4 0.2 3 3 350.0 4 4 250.0 5 5 250.0 extract: ! "" natoms: 29 init_vdwl: 12.1140092545333 init_coul: 0 init_stress: ! |2- 1.5340283897676171e+01 1.5286756739439106e+01 2.0087158519042458e+01 -4.8365264950233238e+00 1.3285673835968570e+00 -4.5678403668669543e-01 init_forces: ! |2 1 2.3869404989361082e-01 2.4974819612535493e+00 1.4483647655555152e+00 2 4.3730528059976720e-01 4.1898104214730286e-01 -4.8664683716446089e-01 3 -1.3109224137058761e+00 -1.3274920047212022e+00 -3.6931436509951809e-01 4 -3.4346983861500635e-01 2.2942122345247163e-02 -2.3551452546509499e-01 5 -1.8012880393025041e-01 -2.3749729580708490e-01 4.0400600035542561e-01 6 -2.1639702900477360e+00 1.8980939399760934e+00 1.2714184627324070e+00 7 -1.0936062933595951e+00 -3.0636657995642624e-01 -5.2960940290204492e+00 8 -3.8827955221479316e-01 3.1426728532389085e-02 2.8394041351918178e+00 9 1.5368263344978775e-01 2.1865490459365688e-01 8.8769541289220777e-01 10 1.3588450860519290e+00 -2.2806966159856401e+00 -8.1908045358117432e-01 11 -8.6499858141495717e-02 -2.9777398558638407e-01 -3.5092929329928163e-01 12 1.9044005469032417e+00 4.0834439156564895e-01 -6.5603032625832958e-01 13 3.3024716927088377e-01 -8.6615464001991826e-02 -2.9586981498950473e-02 14 -1.7682143171145703e-02 4.8159764902001065e-02 -3.9838676151917851e-01 15 1.7475186441612350e-01 3.8040978212159116e-01 5.4401174874445610e-02 16 1.5901172590935342e+00 -1.6594600995387174e+00 -2.0356076765439166e+00 17 -7.4058571445730048e-01 1.2831409932683097e-01 3.8350153767982564e+00 18 8.8747566236698133e-02 1.4330079958611378e-01 -9.6006094654911278e-02 19 -1.4234238386076048e-02 -9.0631458107939978e-03 -1.3174253552297375e-02 20 1.6425234257211201e-02 1.5552452664103624e-02 -1.5423196983825205e-03 21 -1.7755994496717462e-01 -2.5448522901203424e-01 6.6811268477306107e-01 22 -3.4551156678873390e-01 -8.7289767571394880e-02 -5.2760313654039959e-01 23 5.3935430069767432e-01 3.2087311244015737e-01 -1.5937976712249299e-01 24 1.7128322642385302e-01 -6.0775234175455051e-01 3.9943742593156972e-01 25 -4.6938148762176046e-01 7.5551014829863247e-02 -3.8064722986340110e-01 26 3.3714308699883677e-01 5.5247445857621902e-01 4.3854186832049238e-02 27 9.4797146110160047e-02 -6.8646247310384589e-01 2.4639304651374588e-01 28 -5.1616210292097298e-01 2.1221625027252755e-01 -3.4651058440874610e-01 29 4.1219979792460537e-01 4.6817817771676995e-01 1.0395196284048441e-01 run_vdwl: 12.0568557171451 run_coul: 0 run_stress: ! |2- 1.5330000071826197e+01 1.5239894051288136e+01 1.9897262789051808e+01 -4.7587838511570570e+00 1.3293139763213948e+00 -3.6500487827547595e-01 run_forces: ! |2 1 2.4975440071812444e-01 2.4792701761727871e+00 1.4325644398779867e+00 2 4.3722176194250578e-01 4.2270920801895068e-01 -4.7047803648254372e-01 3 -1.3217795113851245e+00 -1.3237236534495787e+00 -3.7619349309100752e-01 4 -3.3441758497253044e-01 2.1746063589894216e-02 -2.3341724720843662e-01 5 -1.7902515320967879e-01 -2.3570567001146420e-01 4.0022831379592089e-01 6 -2.1131663779213752e+00 1.8738175513340289e+00 1.2185758983803003e+00 7 -1.0832597573629019e+00 -3.1214009378381086e-01 -5.1703647184513262e+00 8 -4.5689695827862370e-01 7.2729060242302149e-02 2.7897946190178557e+00 9 1.5181644796517385e-01 2.1252275080244398e-01 8.8106700117376502e-01 10 1.3826246193191662e+00 -2.2989979235807922e+00 -8.2945828121334308e-01 11 -8.4017809589640072e-02 -2.8842393883530787e-01 -3.3758871339567337e-01 12 1.8849845925556798e+00 4.0051218037170749e-01 -6.6606866421666999e-01 13 3.2520800533491434e-01 -8.1065392330917391e-02 -2.7689170375300241e-02 14 -1.7055234529525065e-02 4.3269029062384674e-02 -3.8697701850574379e-01 15 1.7869578995751320e-01 3.8596685663725833e-01 5.7300850943067409e-02 16 1.5804080557913573e+00 -1.6610668419278056e+00 -2.0542271263536747e+00 17 -7.3877483193751703e-01 1.4523777955675660e-01 3.8371392727298597e+00 18 8.9747195983243683e-02 1.4449283346224664e-01 -9.6968621917516526e-02 19 -1.3253521272585549e-02 -8.3094669208279397e-03 -1.3050917979350433e-02 20 1.4949572105708266e-02 1.4324580084895622e-02 -1.4930986692723782e-03 21 -1.8461121263224514e-01 -2.4356169781155593e-01 6.6889447440320360e-01 22 -3.5912054426479384e-01 -9.6623282650012576e-02 -5.3028367804642962e-01 23 5.6011812529580063e-01 3.1907494235924094e-01 -1.5756674673910209e-01 24 1.9136147522334027e-01 -6.2910044529930087e-01 4.1784800880923728e-01 25 -5.0574657365861708e-01 6.9048712650996977e-02 -4.1281223901052716e-01 26 3.5337381289277175e-01 5.8004107025814688e-01 5.7416816758216777e-02 27 1.0755942410536246e-01 -6.9796191232134375e-01 2.3910802875620396e-01 28 -5.3147795503156714e-01 2.1552315291984012e-01 -3.4983801773915779e-01 29 4.1477974685606378e-01 4.7639437139883750e-01 1.1453806474945682e-01 ... 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unittest/force-styles/tests/mol-pair-born_coul_dsf.yaml 0 → 100644 +98 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Sat Aug 1 16:17:46 202 epsilon: 5e-14 prerequisites: ! | atom full pair born/coul/dsf pre_commands: ! "" post_commands: ! "" input_file: in.fourmol pair_style: born/coul/dsf 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.yaml 0 → 100644 +98 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Sat Aug 1 16:19:43 202 epsilon: 5e-14 prerequisites: ! | atom full pair born/coul/wolf pre_commands: ! "" post_commands: ! "" input_file: in.fourmol pair_style: born/coul/wolf 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 7.8830780607527208e+02 -1.0070292272125866e+02 3.7932502866866926e+01 1.0553864562325973e+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 -2.0820945236498694e+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 7.7977506904524718e+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 -2.8321358843182929e+00 -7.0356961622427328e+00 12 1.4309767269332688e+01 5.0245809380075492e+00 -3.2735260664726571e+00 13 5.5540753662652982e+00 -2.2023993732628724e+00 -3.0618787941595543e-01 14 -3.4645291929560260e+00 9.0208906948568501e-01 -6.1598725549849505e+00 15 1.6497973196839799e-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 5.4795093909080039e+00 -8.4742180617754261e+00 19 1.9220633751034335e+00 -1.0885665726844067e+00 5.9236082764536597e+00 20 -2.9954564482234232e+00 -4.2803216032204512e+00 4.4747365104553065e+00 21 -1.6525887219216504e+01 -1.6791180321860907e+01 5.2088959037553671e+01 22 -2.7794558712527085e+01 -7.9035624631990204e+00 -4.0215539211939493e+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 4.5508599095678690e+00 27 9.4540809516248174e+00 -5.0442863407123866e+01 1.9202978230103987e+01 28 -4.2634181882990461e+01 1.5556514661238062e+01 -2.8124333709589376e+01 29 3.3595845049033741e+01 3.4856379135410300e+01 8.9087361003241199e+00 run_vdwl: 158.434782247931 run_coul: -113.929272955805 run_stress: ! |2- 3.6457599858106312e+02 3.5447775569312563e+02 5.1484466370894995e+02 -9.2184537777848604e+01 3.3327026119666925e+01 7.7318576297238266e+01 run_forces: ! |2 1 3.3128565928816602e+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 -5.2186950995461059e+00 1.5388493910159626e+00 -4.0518642704153480e+00 5 -1.9740472219907386e+00 -1.6710869413430216e+00 7.2060846542775741e+00 6 -9.7531884089785308e+01 9.9793556580413565e+01 5.2098481038771922e+01 7 4.1240901037471023e+00 -2.6627630139738915e+01 -1.3429437375227437e+02 8 4.0961464557336074e+00 -1.6859216412227553e+00 5.7786048678057305e+01 9 1.3898962563226151e+01 6.1784815300352349e+00 5.3698406201380600e+01 10 6.9395067324736331e+01 -8.8387443730071126e+01 -2.9777902877382061e+01 11 -2.6886774410154004e+00 -2.5516346181388627e+00 -6.9603326359120139e+00 12 1.3657116374147842e+01 5.0998174536259020e+00 -3.8311422196898794e+00 13 5.2106464538019859e+00 -1.9694276886777924e+00 -3.1806000271177137e-01 14 -3.2502839177058052e+00 7.6870953022794208e-01 -5.2552653229769231e+00 15 2.5381417765427787e-03 5.5670489097503548e+00 1.0731442832077978e+00 16 4.7451100017037810e+01 -4.0685593584410100e+01 -9.5760224948203970e+01 17 -4.3207417432057618e+01 3.4918390165235508e+01 1.0330298136883876e+02 18 -7.8633626956627622e-02 5.1621863754062316e+00 -7.8408453675787255e+00 19 2.3491071350704971e+00 -8.8427683425378700e-01 5.9940920406682503e+00 20 -2.9045058075719230e+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 6.0377133407499528e+00 -3.4167133913114654e+01 1.2057831650379898e+01 28 -2.9188933983003132e+01 1.0118794842901602e+01 -1.8843451954617603e+01 29 2.3619323491389729e+01 2.4015398350159284e+01 6.7599228374505591e+00 ...
unittest/force-styles/tests/mol-pair-gauss.yaml 0 → 100644 +91 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Sat Aug 1 20:26:38 202 epsilon: 5e-14 prerequisites: ! | atom full pair gauss pre_commands: ! "" post_commands: ! | pair_modify mix geometric input_file: in.fourmol pair_style: gauss 8.0 pair_coeff: ! | 1 1 0.02 0.176 2 2 0.005 1.1 2 4 0.005 4.4 3 3 0.02 0.107421875 4 4 0.015 0.114464099895942 5 5 0.015 0.114464099895942 extract: ! | a 2 natoms: 29 init_vdwl: -0.386420923215596 init_coul: 0 init_stress: ! |- -2.2163698035273618e-01 -2.4625537112111151e-01 -2.1305188258578470e-01 6.1866130132872003e-02 6.6571531323592207e-03 2.4462489698253043e-02 init_forces: ! |2 1 6.6420790881819135e-03 -2.2656352315504419e-02 -1.1151371492916272e-02 2 -4.2811279269361156e-03 -6.1319457093740913e-03 3.5655172207420469e-03 3 1.4122450625899436e-02 -6.4669361374405238e-03 -3.4547856578885819e-03 4 9.2022857012287029e-03 -9.6636513433784451e-04 5.6358203169252627e-03 5 4.8130601322131554e-03 3.8754733051119977e-03 -9.5295063547545852e-03 6 1.1694684866979214e-02 -1.1545676479204194e-04 8.9573160065516636e-03 7 9.2903486979032928e-03 2.0412909476071818e-03 2.0895988031881762e-02 8 8.2241496648224888e-03 3.2282787725485093e-03 -5.5984923599097887e-03 9 -9.1025802092398352e-04 -2.9695228458060277e-03 -1.1310732844631449e-02 10 -3.3216915418810807e-03 1.5165769941583293e-02 -1.2109299141022656e-03 11 2.8660819158744734e-03 8.4275110632676224e-03 9.5049639732687780e-03 12 -2.2598101552834836e-02 -4.9601916039375389e-03 8.4003031140324341e-03 13 -9.4516726881566388e-03 1.4305285400726016e-03 1.5058333996407797e-03 14 -3.4864885985541323e-04 -1.8689531090578431e-03 1.0873765307790662e-02 15 -4.3507528925587919e-03 -9.8039134533324957e-03 -1.2974821049077257e-03 16 -1.1020969725836332e-02 1.9784791088106480e-02 -1.1275809663597147e-02 17 -3.3419871860029715e-03 8.2289097839403427e-03 -1.8738857919511739e-02 18 -4.3521806872305014e-03 -7.8656826681131678e-03 6.5687503046006051e-03 19 9.2492265214090606e-04 7.1711662533072390e-04 5.6458533331792311e-04 20 -1.0085043451939246e-03 -9.3005491274762285e-04 5.0547579022850204e-05 21 -1.1667863590836469e-03 4.2902548011202451e-03 -2.0499762074924696e-03 22 3.1557118123179237e-03 9.5184863190457439e-04 3.9782856889301653e-03 23 -4.4281270696133268e-03 -2.5346995221498434e-03 7.5785922268409691e-04 24 -3.0622009464357529e-03 1.9851728054262412e-03 -6.5546361368900791e-03 25 3.7063223755402488e-03 -2.7523325480129519e-04 2.6231087574901247e-03 26 -2.9538296443943910e-03 -4.1309366766066275e-03 -6.6793595531402768e-04 27 1.3703266730383692e-03 6.2247400367154799e-03 -2.6349027873549895e-03 28 4.1766990025931270e-03 -1.2043760854333907e-03 2.6647558305012602e-03 29 -3.5922837617955406e-03 -3.4710661493005325e-03 -1.0719806881093012e-03 run_vdwl: -0.385719521571276 run_coul: 0 run_stress: ! |- -2.2127965562428206e-01 -2.4542254865102489e-01 -2.1311997533750865e-01 6.1590688961780077e-02 6.4710641726297407e-03 2.3860454991976896e-02 run_forces: ! |2 1 6.6339333601653496e-03 -2.2524710536472679e-02 -1.1066345716895123e-02 2 -4.2961292258735032e-03 -6.1061479512316179e-03 3.4551164581031772e-03 3 1.4098065137618113e-02 -6.5678509183120749e-03 -3.4500687443776165e-03 4 9.1297675704199062e-03 -9.2076983650763843e-04 5.6840784353467486e-03 5 4.8219769409920893e-03 3.8775965045406420e-03 -9.4999301521243983e-03 6 1.1609395172886160e-02 -1.6632611491897907e-04 8.8250864738019970e-03 7 9.2908574507960771e-03 2.0985971946703226e-03 2.0875679703349952e-02 8 8.2759269711901937e-03 3.2662972774544475e-03 -5.5734651879111030e-03 9 -8.6095270639503178e-04 -2.9570902523862082e-03 -1.1304425504033978e-02 10 -3.3641016068010651e-03 1.5129181364746619e-02 -1.1518357751169970e-03 11 2.8587329807512056e-03 8.3847827232913473e-03 9.4470919859432449e-03 12 -2.2597109016745633e-02 -4.9138934453695823e-03 8.5228034828072150e-03 13 -9.3773477120218055e-03 1.3383307270982115e-03 1.4498073944369861e-03 14 -3.2078148525200705e-04 -1.7694120286299623e-03 1.0809373712305968e-02 15 -4.3466909449344617e-03 -9.8479849482436283e-03 -1.3508873267368364e-03 16 -1.0974266662518333e-02 1.9734995902988880e-02 -1.1223816880544343e-02 17 -3.3460215145044428e-03 8.1754449563126684e-03 -1.8717672604331326e-02 18 -4.4353904552827620e-03 -7.9518043425390473e-03 6.6190908651599786e-03 19 8.6941905763071418e-04 6.7650975132080727e-04 5.6027618284191876e-04 20 -8.7479291857212624e-04 -8.1183654654835304e-04 2.8482497810329193e-05 21 -1.1799787391022290e-03 4.1795656349224598e-03 -1.9487781014492240e-03 22 3.1900249662174147e-03 9.9110559625285627e-04 3.9154102410000361e-03 23 -4.4537086142730992e-03 -2.4503511342288857e-03 7.2603134815082612e-04 24 -3.0597697342257743e-03 1.8858645847803469e-03 -6.4766291832782374e-03 25 3.7186580773971665e-03 -1.6137182737049823e-04 2.6515841867995930e-03 26 -2.9661843277505790e-03 -4.1377685212392670e-03 -7.6528608606584066e-04 27 1.3269926264425885e-03 6.2138292007353785e-03 -2.5379560415173348e-03 28 4.2062291078341146e-03 -1.1839109861043232e-03 2.6401605387391131e-03 29 -3.5767537560882274e-03 -3.4808720290122512e-03 -1.1429762022147198e-03 ...
unittest/force-styles/tests/mol-pair-yukawa.yaml 0 → 100644 +89 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Sat Aug 1 18:01:12 202 epsilon: 5e-14 prerequisites: ! | atom full pair yukawa pre_commands: ! "" post_commands: ! "" input_file: in.fourmol pair_style: yukawa 2.0 8.0 pair_coeff: ! | 1 1 100.0 2 2 1.0 2 4 0.2 3 3 350.0 4 4 250.0 5 5 250.0 extract: ! "" natoms: 29 init_vdwl: 12.1140092545333 init_coul: 0 init_stress: ! |2- 1.5340283897676171e+01 1.5286756739439106e+01 2.0087158519042458e+01 -4.8365264950233238e+00 1.3285673835968570e+00 -4.5678403668669543e-01 init_forces: ! |2 1 2.3869404989361082e-01 2.4974819612535493e+00 1.4483647655555152e+00 2 4.3730528059976720e-01 4.1898104214730286e-01 -4.8664683716446089e-01 3 -1.3109224137058761e+00 -1.3274920047212022e+00 -3.6931436509951809e-01 4 -3.4346983861500635e-01 2.2942122345247163e-02 -2.3551452546509499e-01 5 -1.8012880393025041e-01 -2.3749729580708490e-01 4.0400600035542561e-01 6 -2.1639702900477360e+00 1.8980939399760934e+00 1.2714184627324070e+00 7 -1.0936062933595951e+00 -3.0636657995642624e-01 -5.2960940290204492e+00 8 -3.8827955221479316e-01 3.1426728532389085e-02 2.8394041351918178e+00 9 1.5368263344978775e-01 2.1865490459365688e-01 8.8769541289220777e-01 10 1.3588450860519290e+00 -2.2806966159856401e+00 -8.1908045358117432e-01 11 -8.6499858141495717e-02 -2.9777398558638407e-01 -3.5092929329928163e-01 12 1.9044005469032417e+00 4.0834439156564895e-01 -6.5603032625832958e-01 13 3.3024716927088377e-01 -8.6615464001991826e-02 -2.9586981498950473e-02 14 -1.7682143171145703e-02 4.8159764902001065e-02 -3.9838676151917851e-01 15 1.7475186441612350e-01 3.8040978212159116e-01 5.4401174874445610e-02 16 1.5901172590935342e+00 -1.6594600995387174e+00 -2.0356076765439166e+00 17 -7.4058571445730048e-01 1.2831409932683097e-01 3.8350153767982564e+00 18 8.8747566236698133e-02 1.4330079958611378e-01 -9.6006094654911278e-02 19 -1.4234238386076048e-02 -9.0631458107939978e-03 -1.3174253552297375e-02 20 1.6425234257211201e-02 1.5552452664103624e-02 -1.5423196983825205e-03 21 -1.7755994496717462e-01 -2.5448522901203424e-01 6.6811268477306107e-01 22 -3.4551156678873390e-01 -8.7289767571394880e-02 -5.2760313654039959e-01 23 5.3935430069767432e-01 3.2087311244015737e-01 -1.5937976712249299e-01 24 1.7128322642385302e-01 -6.0775234175455051e-01 3.9943742593156972e-01 25 -4.6938148762176046e-01 7.5551014829863247e-02 -3.8064722986340110e-01 26 3.3714308699883677e-01 5.5247445857621902e-01 4.3854186832049238e-02 27 9.4797146110160047e-02 -6.8646247310384589e-01 2.4639304651374588e-01 28 -5.1616210292097298e-01 2.1221625027252755e-01 -3.4651058440874610e-01 29 4.1219979792460537e-01 4.6817817771676995e-01 1.0395196284048441e-01 run_vdwl: 12.0568557171451 run_coul: 0 run_stress: ! |2- 1.5330000071826197e+01 1.5239894051288136e+01 1.9897262789051808e+01 -4.7587838511570570e+00 1.3293139763213948e+00 -3.6500487827547595e-01 run_forces: ! |2 1 2.4975440071812444e-01 2.4792701761727871e+00 1.4325644398779867e+00 2 4.3722176194250578e-01 4.2270920801895068e-01 -4.7047803648254372e-01 3 -1.3217795113851245e+00 -1.3237236534495787e+00 -3.7619349309100752e-01 4 -3.3441758497253044e-01 2.1746063589894216e-02 -2.3341724720843662e-01 5 -1.7902515320967879e-01 -2.3570567001146420e-01 4.0022831379592089e-01 6 -2.1131663779213752e+00 1.8738175513340289e+00 1.2185758983803003e+00 7 -1.0832597573629019e+00 -3.1214009378381086e-01 -5.1703647184513262e+00 8 -4.5689695827862370e-01 7.2729060242302149e-02 2.7897946190178557e+00 9 1.5181644796517385e-01 2.1252275080244398e-01 8.8106700117376502e-01 10 1.3826246193191662e+00 -2.2989979235807922e+00 -8.2945828121334308e-01 11 -8.4017809589640072e-02 -2.8842393883530787e-01 -3.3758871339567337e-01 12 1.8849845925556798e+00 4.0051218037170749e-01 -6.6606866421666999e-01 13 3.2520800533491434e-01 -8.1065392330917391e-02 -2.7689170375300241e-02 14 -1.7055234529525065e-02 4.3269029062384674e-02 -3.8697701850574379e-01 15 1.7869578995751320e-01 3.8596685663725833e-01 5.7300850943067409e-02 16 1.5804080557913573e+00 -1.6610668419278056e+00 -2.0542271263536747e+00 17 -7.3877483193751703e-01 1.4523777955675660e-01 3.8371392727298597e+00 18 8.9747195983243683e-02 1.4449283346224664e-01 -9.6968621917516526e-02 19 -1.3253521272585549e-02 -8.3094669208279397e-03 -1.3050917979350433e-02 20 1.4949572105708266e-02 1.4324580084895622e-02 -1.4930986692723782e-03 21 -1.8461121263224514e-01 -2.4356169781155593e-01 6.6889447440320360e-01 22 -3.5912054426479384e-01 -9.6623282650012576e-02 -5.3028367804642962e-01 23 5.6011812529580063e-01 3.1907494235924094e-01 -1.5756674673910209e-01 24 1.9136147522334027e-01 -6.2910044529930087e-01 4.1784800880923728e-01 25 -5.0574657365861708e-01 6.9048712650996977e-02 -4.1281223901052716e-01 26 3.5337381289277175e-01 5.8004107025814688e-01 5.7416816758216777e-02 27 1.0755942410536246e-01 -6.9796191232134375e-01 2.3910802875620396e-01 28 -5.3147795503156714e-01 2.1552315291984012e-01 -3.4983801773915779e-01 29 4.1477974685606378e-01 4.7639437139883750e-01 1.1453806474945682e-01 ...
