Loading unittest/force-styles/tests/bond-table_linear.yaml +29 −29 Original line number Diff line number Diff line --- lammps_version: 5 May 2020 date_generated: Sat May 30 19:14:23 202 date_generated: Sat May 30 21:48:30 202 epsilon: 2.5e-13 prerequisites: ! | atom full Loading @@ -20,7 +20,7 @@ extract: ! "" natoms: 29 init_energy: 4.83475893645922 init_stress: ! |- -7.8339576416584222e+01 -1.1712828041795440e+02 -9.5949529209191070e+01 -7.1916460767191772e+00 8.3588128261134056e+00 -4.3565947473673326e+01 -7.8339576416560021e+01 -1.1712828041795603e+02 -9.5949529209341051e+01 -7.1916460767468138e+00 8.3588128261263588e+00 -4.3565947473665872e+01 init_forces: ! |2 21 -1.5332952658287367e+00 5.9630208068602841e-01 -7.4967230017294506e+00 22 4.2380253233101257e+00 1.0270453290849579e+00 6.6489894421378946e+00 Loading @@ -29,21 +29,21 @@ init_forces: ! |2 18 -9.0963607969320233e+00 -4.3343406270236633e+00 -1.7623055551858396e+01 20 -3.5011297041347063e+00 -3.7248508748872284e+00 2.3615662576271133e+00 28 -8.8466157439297377e-01 3.8018717064257085e-01 -5.9857060538634543e-01 4 4.9515988613837587e+00 -1.3881295880648845e+00 3.5132864392372509e+00 10 6.1553322543126443e+00 -2.2433216433510159e+00 1.0077919615507161e+01 11 -3.6965429185301762e-01 -9.1566640135932043e-01 -1.5024241059632468e+00 12 5.3354247763240288e+00 3.4693872991914869e+00 -2.5769463436209334e+00 14 3.0021293944569831e+00 -6.1089352579844391e-01 7.7854885458226475e+00 3 3.2179063381275846e+01 2.7678516114804285e+01 -6.9925499819539709e+00 4 4.9515988613830935e+00 -1.3881295880646982e+00 3.5132864392367793e+00 10 6.1553322542977780e+00 -2.2433216433878416e+00 1.0077919615446737e+01 11 -3.6965429183815113e-01 -9.1566640132249477e-01 -1.5024241059028234e+00 12 5.3354247763015135e+00 3.4693872991784822e+00 -2.5769463436157838e+00 14 3.0021293944520258e+00 -6.1089352579743528e-01 7.7854885458097929e+00 3 3.2179063381255233e+01 2.7678516114771405e+01 -6.9925499818448742e+00 6 -3.1162678242358243e+01 2.9093203520849475e+01 1.9628673689479470e+00 7 -1.6600535560504284e-01 8.5149204191403749e-01 4.2480888750682189e+00 15 2.6101748011559023e-01 -1.0029499267005251e+01 -3.5741583918022681e+00 15 2.6101748011498904e-01 -1.0029499266982150e+01 -3.5741583917940356e+00 8 1.3018665172824679e+01 -1.2902789438540468e+01 3.2406676637813696e+00 9 7.4343536239677965e-01 8.0072549738622134e-01 3.2899591078546022e+00 16 -1.8652324245823813e+01 1.7955465494589685e+01 2.4259133427839068e+01 17 1.2692419458757071e+01 -8.8511461205986883e+00 -3.3673381434837566e+01 5 -1.2535323383072576e+00 -1.9263400658909580e+00 6.4006972462377005e+00 13 -1.1391739280608293e+01 4.5064543996481028e+00 2.1410854331807500e-01 5 -1.2535323382859842e+00 -1.9263400658582663e+00 6.4006972461290754e+00 13 -1.1391739280580220e+01 4.5064543996369970e+00 2.1410854331754736e-01 2 -9.4281609567835503e+00 -7.7586487054269355e+00 1.1096676787527418e+01 1 -5.9149914305081630e+00 -3.7728809612347327e+01 -2.7769433362963472e+01 27 6.6999960289139739e+00 6.3808952243177526e+00 2.0100808779500099e+00 Loading @@ -51,9 +51,9 @@ init_forces: ! |2 24 -6.6588083188724507e+00 3.5110922792818133e+00 -6.5625174267038826e+00 25 7.9844426562458057e+00 -1.2853795683285150e+00 6.7123710742187175e+00 26 -1.3256343373733552e+00 -2.2257127109532981e+00 -1.4985364751483501e-01 run_energy: 2.86713114422827 run_energy: 2.86713114422879 run_stress: ! |- -3.8845087273853622e+01 -8.1129831334551824e+01 -7.2148686127852827e+01 6.0616019783982660e+00 1.8209147944257509e+01 -1.9550003899165009e+01 -3.8845087273852101e+01 -8.1129831334567086e+01 -7.2148686127809341e+01 6.0616019784099509e+00 1.8209147944267695e+01 -1.9550003899165137e+01 run_forces: ! |2 21 -2.4947171840910114e+00 -1.8301499314039715e+00 3.0384167705841398e+00 22 -1.2708061166290832e+00 -3.3104329489703527e-01 -1.9230876962607060e+00 Loading @@ -62,23 +62,23 @@ run_forces: ! |2 18 1.2483325913879575e+01 1.3063074718773455e+01 -6.8971702953263447e+00 20 -1.1928314489687963e+01 -1.2697704971964617e+01 7.5493128929731812e+00 28 -3.6996573174115555e+00 1.5606345314733532e+00 -2.4509265379052705e+00 4 6.5221791595563108e+00 -1.6768327218225267e+00 4.6889272682190715e+00 10 7.8293718314601763e+00 -8.8088917119526435e+00 2.0632944299954481e+00 11 1.4289449452689287e+00 3.5030228307560214e+00 5.7585599974009671e+00 12 7.1036941681548416e-01 -1.9280521842093119e+00 -4.9989138600785159e+00 14 3.4610701659618748e+00 -5.7128292882004772e-01 8.9192549102657228e+00 3 2.2021680087827338e+01 1.6602219779535854e+01 -3.5830697224511052e+00 6 -1.8635662486158548e+01 1.6654550461255337e+01 -4.0511489699457819e+00 7 -6.6385724496940801e-01 3.0468914215288039e+00 1.4336157841117574e+01 15 1.9839135771553212e-01 -4.0967296313585466e+00 -1.5505984773609629e+00 8 2.7199518446699056e+00 -2.3615257673625134e+00 1.2945878341872266e+00 9 -4.0546571195062713e-02 -4.2574614866487233e-02 -1.7930016735331608e-01 16 -1.1166321863120057e+01 1.3119964300693688e+01 3.1795412792241358e+00 17 4.9397320214753710e+00 -3.4941707018828492e+00 -1.3257562782907213e+01 5 1.0214635110441761e-01 1.5611943221747257e-01 -5.0323627149060390e-01 13 -8.1055792591227540e+00 3.0496276199864720e+00 1.2620656378364273e-01 4 6.5221791595538914e+00 -1.6768327218219701e+00 4.6889272682175376e+00 10 7.8293718314629892e+00 -8.8088917119364698e+00 2.0632944300248117e+00 11 1.4289449452623866e+00 3.5030228307399689e+00 5.7585599973745820e+00 12 7.1036941682109289e-01 -1.9280521841876928e+00 -4.9989138600625491e+00 14 3.4610701659581431e+00 -5.7128292881945608e-01 8.9192549102562637e+00 3 2.2021680087834575e+01 1.6602219779537073e+01 -3.5830697224642147e+00 6 -1.8635662486160719e+01 1.6654550461257415e+01 -4.0511489699437782e+00 7 -6.6385724496941001e-01 3.0468914215288052e+00 1.4336157841117574e+01 15 1.9839135771651495e-01 -4.0967296313793362e+00 -1.5505984773688137e+00 8 2.7199518446720981e+00 -2.3615257673650500e+00 1.2945878341861583e+00 9 -4.0546571195019643e-02 -4.2574614866442075e-02 -1.7930016735312582e-01 16 -1.1166321863120549e+01 1.3119964300694384e+01 3.1795412792232600e+00 17 4.9397320214753657e+00 -3.4941707018828492e+00 -1.3257562782907213e+01 5 1.0214635110197645e-01 1.5611943221374050e-01 -5.0323627147857308e-01 13 -8.1055792591237292e+00 3.0496276199868118e+00 1.2620656378368919e-01 2 -4.4977044304335196e+00 -3.8337728675435256e+00 5.0461421358705785e+00 1 -6.8241653268559892e+00 -2.9318562716155196e+01 -1.7288842008476870e+01 1 -6.8241653268560887e+00 -2.9318562716155409e+01 -1.7288842008476188e+01 27 2.5775039024616855e+00 -2.8811820695599946e+00 2.1511068222696137e+00 29 1.1221534149498700e+00 1.3205475380866414e+00 2.9981971563565679e-01 24 4.8856830027728551e+00 -9.4469527796075567e+00 7.4808498283268863e+00 Loading unittest/force-styles/tests/bond-table_spline.yaml +29 −29 Original line number Diff line number Diff line --- lammps_version: 5 May 2020 date_generated: Sat May 30 19:14:34 202 date_generated: Sat May 30 21:48:26 202 epsilon: 2.5e-13 prerequisites: ! | atom full Loading @@ -20,7 +20,7 @@ extract: ! "" natoms: 29 init_energy: 4.78937402460163 init_stress: ! |- -7.8339576416584222e+01 -1.1712828041795440e+02 -9.5949529209191070e+01 -7.1916460767191666e+00 8.3588128261134198e+00 -4.3565947473673333e+01 -7.8339576416559382e+01 -1.1712828041795541e+02 -9.5949529209340994e+01 -7.1916460767470944e+00 8.3588128261270160e+00 -4.3565947473665510e+01 init_forces: ! |2 21 -1.5332952658287375e+00 5.9630208068602752e-01 -7.4967230017294497e+00 22 4.2380253233101248e+00 1.0270453290849577e+00 6.6489894421378937e+00 Loading @@ -29,21 +29,21 @@ init_forces: ! |2 18 -9.0963607969320197e+00 -4.3343406270236615e+00 -1.7623055551858393e+01 20 -3.5011297041347063e+00 -3.7248508748872284e+00 2.3615662576271133e+00 28 -8.8466157439297488e-01 3.8018717064257129e-01 -5.9857060538634621e-01 4 4.9515988613837587e+00 -1.3881295880648845e+00 3.5132864392372509e+00 10 6.1553322543126434e+00 -2.2433216433510186e+00 1.0077919615507163e+01 11 -3.6965429185301746e-01 -9.1566640135932009e-01 -1.5024241059632462e+00 12 5.3354247763240306e+00 3.4693872991914887e+00 -2.5769463436209352e+00 14 3.0021293944569831e+00 -6.1089352579844391e-01 7.7854885458226475e+00 3 3.2179063381275853e+01 2.7678516114804278e+01 -6.9925499819539780e+00 4 4.9515988613828066e+00 -1.3881295880646176e+00 3.5132864392365755e+00 10 6.1553322542977611e+00 -2.2433216433878851e+00 1.0077919615446671e+01 11 -3.6965429183813431e-01 -9.1566640132245314e-01 -1.5024241059027550e+00 12 5.3354247763015517e+00 3.4693872991779022e+00 -2.5769463436152211e+00 14 3.0021293944517238e+00 -6.1089352579737377e-01 7.7854885458090095e+00 3 3.2179063381255361e+01 2.7678516114771050e+01 -6.9925499818437800e+00 6 -3.1162678242358254e+01 2.9093203520849482e+01 1.9628673689479506e+00 7 -1.6600535560504287e-01 8.5149204191403771e-01 4.2480888750682197e+00 15 2.6101748011559023e-01 -1.0029499267005251e+01 -3.5741583918022681e+00 15 2.6101748011497261e-01 -1.0029499266981517e+01 -3.5741583917938105e+00 8 1.3018665172824683e+01 -1.2902789438540470e+01 3.2406676637813692e+00 9 7.4343536239677976e-01 8.0072549738622134e-01 3.2899591078546027e+00 16 -1.8652324245823820e+01 1.7955465494589689e+01 2.4259133427839075e+01 17 1.2692419458757074e+01 -8.8511461205986901e+00 -3.3673381434837573e+01 5 -1.2535323383072576e+00 -1.9263400658909580e+00 6.4006972462377005e+00 13 -1.1391739280608293e+01 4.5064543996481028e+00 2.1410854331807500e-01 5 -1.2535323382858086e+00 -1.9263400658579966e+00 6.4006972461281793e+00 13 -1.1391739280579937e+01 4.5064543996368851e+00 2.1410854331754203e-01 2 -9.4281609567835503e+00 -7.7586487054269355e+00 1.1096676787527418e+01 1 -5.9149914305081630e+00 -3.7728809612347327e+01 -2.7769433362963472e+01 27 6.6999960289139757e+00 6.3808952243177517e+00 2.0100808779500108e+00 Loading @@ -51,9 +51,9 @@ init_forces: ! |2 24 -6.6588083188724516e+00 3.5110922792818116e+00 -6.5625174267038826e+00 25 7.9844426562458057e+00 -1.2853795683285150e+00 6.7123710742187175e+00 26 -1.3256343373733541e+00 -2.2257127109532968e+00 -1.4985364751483493e-01 run_energy: 2.83684860023745 run_energy: 2.83684860023792 run_stress: ! |- -3.8845087273853615e+01 -8.1129831334551824e+01 -7.2148686127852827e+01 6.0616019783982731e+00 1.8209147944257509e+01 -1.9550003899165013e+01 -3.8845087273850957e+01 -8.1129831334566575e+01 -7.2148686127808588e+01 6.0616019784095654e+00 1.8209147944267901e+01 -1.9550003899165077e+01 run_forces: ! |2 21 -2.4947171840910114e+00 -1.8301499314039718e+00 3.0384167705841412e+00 22 -1.2708061166290840e+00 -3.3104329489703554e-01 -1.9230876962607073e+00 Loading @@ -62,23 +62,23 @@ run_forces: ! |2 18 1.2483325913879574e+01 1.3063074718773453e+01 -6.8971702953263421e+00 20 -1.1928314489687962e+01 -1.2697704971964615e+01 7.5493128929731794e+00 28 -3.6996573174115563e+00 1.5606345314733534e+00 -2.4509265379052709e+00 4 6.5221791595563108e+00 -1.6768327218225267e+00 4.6889272682190715e+00 10 7.8293718314601781e+00 -8.8088917119526471e+00 2.0632944299954499e+00 11 1.4289449452689287e+00 3.5030228307560214e+00 5.7585599974009671e+00 12 7.1036941681548138e-01 -1.9280521842093092e+00 -4.9989138600785177e+00 14 3.4610701659618757e+00 -5.7128292882004783e-01 8.9192549102657246e+00 3 2.2021680087827342e+01 1.6602219779535851e+01 -3.5830697224511070e+00 6 -1.8635662486158555e+01 1.6654550461255340e+01 -4.0511489699457783e+00 7 -6.6385724496940790e-01 3.0468914215288034e+00 1.4336157841117572e+01 15 1.9839135771553218e-01 -4.0967296313585475e+00 -1.5505984773609633e+00 8 2.7199518446699056e+00 -2.3615257673625139e+00 1.2945878341872261e+00 9 -4.0546571195062567e-02 -4.2574614866487080e-02 -1.7930016735331544e-01 16 -1.1166321863120061e+01 1.3119964300693690e+01 3.1795412792241358e+00 17 4.9397320214753719e+00 -3.4941707018828496e+00 -1.3257562782907215e+01 5 1.0214635110441761e-01 1.5611943221747257e-01 -5.0323627149060390e-01 13 -8.1055792591227522e+00 3.0496276199864711e+00 1.2620656378364270e-01 4 6.5221791595534153e+00 -1.6768327218218488e+00 4.6889272682171956e+00 10 7.8293718314630532e+00 -8.8088917119363170e+00 2.0632944300250675e+00 11 1.4289449452623233e+00 3.5030228307398139e+00 5.7585599973743271e+00 12 7.1036941682038046e-01 -1.9280521841878357e+00 -4.9989138600627943e+00 14 3.4610701659581808e+00 -5.7128292881946285e-01 8.9192549102563650e+00 3 2.2021680087835179e+01 1.6602219779537208e+01 -3.5830697224642041e+00 6 -1.8635662486160726e+01 1.6654550461257418e+01 -4.0511489699437710e+00 7 -6.6385724496940923e-01 3.0468914215288043e+00 1.4336157841117572e+01 15 1.9839135771649502e-01 -4.0967296313789250e+00 -1.5505984773686587e+00 8 2.7199518446720981e+00 -2.3615257673650500e+00 1.2945878341861579e+00 9 -4.0546571195019546e-02 -4.2574614866441970e-02 -1.7930016735312537e-01 16 -1.1166321863120551e+01 1.3119964300694386e+01 3.1795412792232600e+00 17 4.9397320214753666e+00 -3.4941707018828496e+00 -1.3257562782907215e+01 5 1.0214635110190066e-01 1.5611943221362445e-01 -5.0323627147819949e-01 13 -8.1055792591230347e+00 3.0496276199865506e+00 1.2620656378367839e-01 2 -4.4977044304335196e+00 -3.8337728675435252e+00 5.0461421358705776e+00 1 -6.8241653268559892e+00 -2.9318562716155196e+01 -1.7288842008476870e+01 1 -6.8241653268561349e+00 -2.9318562716155551e+01 -1.7288842008476234e+01 27 2.5775039024616855e+00 -2.8811820695599959e+00 2.1511068222696141e+00 29 1.1221534149498709e+00 1.3205475380866423e+00 2.9981971563565696e-01 24 4.8856830027728533e+00 -9.4469527796075567e+00 7.4808498283268863e+00 Loading unittest/force-styles/tests/bond_table.txt +2 −2 Original line number Diff line number Diff line # Bond potential harmonic for bond type 1: i,r,energy,force harmonic_1 N 100 EQ 1.5 N 100 FP 500 500 EQ 1.5 1 0.1 490 700 2 0.150505050505051 455.284154678094 674.747474747475 Loading Loading @@ -106,7 +106,7 @@ N 100 EQ 1.5 # Bond potential harmonic for bond type 2: i,r,energy,force harmonic_2 N 100 EQ 1.1 N 100 FP 600 600 EQ 1.1 1 0.1 300 600 2 0.150505050505051 270.462197734925 569.69696969697 Loading Loading
unittest/force-styles/tests/bond-table_linear.yaml +29 −29 Original line number Diff line number Diff line --- lammps_version: 5 May 2020 date_generated: Sat May 30 19:14:23 202 date_generated: Sat May 30 21:48:30 202 epsilon: 2.5e-13 prerequisites: ! | atom full Loading @@ -20,7 +20,7 @@ extract: ! "" natoms: 29 init_energy: 4.83475893645922 init_stress: ! |- -7.8339576416584222e+01 -1.1712828041795440e+02 -9.5949529209191070e+01 -7.1916460767191772e+00 8.3588128261134056e+00 -4.3565947473673326e+01 -7.8339576416560021e+01 -1.1712828041795603e+02 -9.5949529209341051e+01 -7.1916460767468138e+00 8.3588128261263588e+00 -4.3565947473665872e+01 init_forces: ! |2 21 -1.5332952658287367e+00 5.9630208068602841e-01 -7.4967230017294506e+00 22 4.2380253233101257e+00 1.0270453290849579e+00 6.6489894421378946e+00 Loading @@ -29,21 +29,21 @@ init_forces: ! |2 18 -9.0963607969320233e+00 -4.3343406270236633e+00 -1.7623055551858396e+01 20 -3.5011297041347063e+00 -3.7248508748872284e+00 2.3615662576271133e+00 28 -8.8466157439297377e-01 3.8018717064257085e-01 -5.9857060538634543e-01 4 4.9515988613837587e+00 -1.3881295880648845e+00 3.5132864392372509e+00 10 6.1553322543126443e+00 -2.2433216433510159e+00 1.0077919615507161e+01 11 -3.6965429185301762e-01 -9.1566640135932043e-01 -1.5024241059632468e+00 12 5.3354247763240288e+00 3.4693872991914869e+00 -2.5769463436209334e+00 14 3.0021293944569831e+00 -6.1089352579844391e-01 7.7854885458226475e+00 3 3.2179063381275846e+01 2.7678516114804285e+01 -6.9925499819539709e+00 4 4.9515988613830935e+00 -1.3881295880646982e+00 3.5132864392367793e+00 10 6.1553322542977780e+00 -2.2433216433878416e+00 1.0077919615446737e+01 11 -3.6965429183815113e-01 -9.1566640132249477e-01 -1.5024241059028234e+00 12 5.3354247763015135e+00 3.4693872991784822e+00 -2.5769463436157838e+00 14 3.0021293944520258e+00 -6.1089352579743528e-01 7.7854885458097929e+00 3 3.2179063381255233e+01 2.7678516114771405e+01 -6.9925499818448742e+00 6 -3.1162678242358243e+01 2.9093203520849475e+01 1.9628673689479470e+00 7 -1.6600535560504284e-01 8.5149204191403749e-01 4.2480888750682189e+00 15 2.6101748011559023e-01 -1.0029499267005251e+01 -3.5741583918022681e+00 15 2.6101748011498904e-01 -1.0029499266982150e+01 -3.5741583917940356e+00 8 1.3018665172824679e+01 -1.2902789438540468e+01 3.2406676637813696e+00 9 7.4343536239677965e-01 8.0072549738622134e-01 3.2899591078546022e+00 16 -1.8652324245823813e+01 1.7955465494589685e+01 2.4259133427839068e+01 17 1.2692419458757071e+01 -8.8511461205986883e+00 -3.3673381434837566e+01 5 -1.2535323383072576e+00 -1.9263400658909580e+00 6.4006972462377005e+00 13 -1.1391739280608293e+01 4.5064543996481028e+00 2.1410854331807500e-01 5 -1.2535323382859842e+00 -1.9263400658582663e+00 6.4006972461290754e+00 13 -1.1391739280580220e+01 4.5064543996369970e+00 2.1410854331754736e-01 2 -9.4281609567835503e+00 -7.7586487054269355e+00 1.1096676787527418e+01 1 -5.9149914305081630e+00 -3.7728809612347327e+01 -2.7769433362963472e+01 27 6.6999960289139739e+00 6.3808952243177526e+00 2.0100808779500099e+00 Loading @@ -51,9 +51,9 @@ init_forces: ! |2 24 -6.6588083188724507e+00 3.5110922792818133e+00 -6.5625174267038826e+00 25 7.9844426562458057e+00 -1.2853795683285150e+00 6.7123710742187175e+00 26 -1.3256343373733552e+00 -2.2257127109532981e+00 -1.4985364751483501e-01 run_energy: 2.86713114422827 run_energy: 2.86713114422879 run_stress: ! |- -3.8845087273853622e+01 -8.1129831334551824e+01 -7.2148686127852827e+01 6.0616019783982660e+00 1.8209147944257509e+01 -1.9550003899165009e+01 -3.8845087273852101e+01 -8.1129831334567086e+01 -7.2148686127809341e+01 6.0616019784099509e+00 1.8209147944267695e+01 -1.9550003899165137e+01 run_forces: ! |2 21 -2.4947171840910114e+00 -1.8301499314039715e+00 3.0384167705841398e+00 22 -1.2708061166290832e+00 -3.3104329489703527e-01 -1.9230876962607060e+00 Loading @@ -62,23 +62,23 @@ run_forces: ! |2 18 1.2483325913879575e+01 1.3063074718773455e+01 -6.8971702953263447e+00 20 -1.1928314489687963e+01 -1.2697704971964617e+01 7.5493128929731812e+00 28 -3.6996573174115555e+00 1.5606345314733532e+00 -2.4509265379052705e+00 4 6.5221791595563108e+00 -1.6768327218225267e+00 4.6889272682190715e+00 10 7.8293718314601763e+00 -8.8088917119526435e+00 2.0632944299954481e+00 11 1.4289449452689287e+00 3.5030228307560214e+00 5.7585599974009671e+00 12 7.1036941681548416e-01 -1.9280521842093119e+00 -4.9989138600785159e+00 14 3.4610701659618748e+00 -5.7128292882004772e-01 8.9192549102657228e+00 3 2.2021680087827338e+01 1.6602219779535854e+01 -3.5830697224511052e+00 6 -1.8635662486158548e+01 1.6654550461255337e+01 -4.0511489699457819e+00 7 -6.6385724496940801e-01 3.0468914215288039e+00 1.4336157841117574e+01 15 1.9839135771553212e-01 -4.0967296313585466e+00 -1.5505984773609629e+00 8 2.7199518446699056e+00 -2.3615257673625134e+00 1.2945878341872266e+00 9 -4.0546571195062713e-02 -4.2574614866487233e-02 -1.7930016735331608e-01 16 -1.1166321863120057e+01 1.3119964300693688e+01 3.1795412792241358e+00 17 4.9397320214753710e+00 -3.4941707018828492e+00 -1.3257562782907213e+01 5 1.0214635110441761e-01 1.5611943221747257e-01 -5.0323627149060390e-01 13 -8.1055792591227540e+00 3.0496276199864720e+00 1.2620656378364273e-01 4 6.5221791595538914e+00 -1.6768327218219701e+00 4.6889272682175376e+00 10 7.8293718314629892e+00 -8.8088917119364698e+00 2.0632944300248117e+00 11 1.4289449452623866e+00 3.5030228307399689e+00 5.7585599973745820e+00 12 7.1036941682109289e-01 -1.9280521841876928e+00 -4.9989138600625491e+00 14 3.4610701659581431e+00 -5.7128292881945608e-01 8.9192549102562637e+00 3 2.2021680087834575e+01 1.6602219779537073e+01 -3.5830697224642147e+00 6 -1.8635662486160719e+01 1.6654550461257415e+01 -4.0511489699437782e+00 7 -6.6385724496941001e-01 3.0468914215288052e+00 1.4336157841117574e+01 15 1.9839135771651495e-01 -4.0967296313793362e+00 -1.5505984773688137e+00 8 2.7199518446720981e+00 -2.3615257673650500e+00 1.2945878341861583e+00 9 -4.0546571195019643e-02 -4.2574614866442075e-02 -1.7930016735312582e-01 16 -1.1166321863120549e+01 1.3119964300694384e+01 3.1795412792232600e+00 17 4.9397320214753657e+00 -3.4941707018828492e+00 -1.3257562782907213e+01 5 1.0214635110197645e-01 1.5611943221374050e-01 -5.0323627147857308e-01 13 -8.1055792591237292e+00 3.0496276199868118e+00 1.2620656378368919e-01 2 -4.4977044304335196e+00 -3.8337728675435256e+00 5.0461421358705785e+00 1 -6.8241653268559892e+00 -2.9318562716155196e+01 -1.7288842008476870e+01 1 -6.8241653268560887e+00 -2.9318562716155409e+01 -1.7288842008476188e+01 27 2.5775039024616855e+00 -2.8811820695599946e+00 2.1511068222696137e+00 29 1.1221534149498700e+00 1.3205475380866414e+00 2.9981971563565679e-01 24 4.8856830027728551e+00 -9.4469527796075567e+00 7.4808498283268863e+00 Loading
unittest/force-styles/tests/bond-table_spline.yaml +29 −29 Original line number Diff line number Diff line --- lammps_version: 5 May 2020 date_generated: Sat May 30 19:14:34 202 date_generated: Sat May 30 21:48:26 202 epsilon: 2.5e-13 prerequisites: ! | atom full Loading @@ -20,7 +20,7 @@ extract: ! "" natoms: 29 init_energy: 4.78937402460163 init_stress: ! |- -7.8339576416584222e+01 -1.1712828041795440e+02 -9.5949529209191070e+01 -7.1916460767191666e+00 8.3588128261134198e+00 -4.3565947473673333e+01 -7.8339576416559382e+01 -1.1712828041795541e+02 -9.5949529209340994e+01 -7.1916460767470944e+00 8.3588128261270160e+00 -4.3565947473665510e+01 init_forces: ! |2 21 -1.5332952658287375e+00 5.9630208068602752e-01 -7.4967230017294497e+00 22 4.2380253233101248e+00 1.0270453290849577e+00 6.6489894421378937e+00 Loading @@ -29,21 +29,21 @@ init_forces: ! |2 18 -9.0963607969320197e+00 -4.3343406270236615e+00 -1.7623055551858393e+01 20 -3.5011297041347063e+00 -3.7248508748872284e+00 2.3615662576271133e+00 28 -8.8466157439297488e-01 3.8018717064257129e-01 -5.9857060538634621e-01 4 4.9515988613837587e+00 -1.3881295880648845e+00 3.5132864392372509e+00 10 6.1553322543126434e+00 -2.2433216433510186e+00 1.0077919615507163e+01 11 -3.6965429185301746e-01 -9.1566640135932009e-01 -1.5024241059632462e+00 12 5.3354247763240306e+00 3.4693872991914887e+00 -2.5769463436209352e+00 14 3.0021293944569831e+00 -6.1089352579844391e-01 7.7854885458226475e+00 3 3.2179063381275853e+01 2.7678516114804278e+01 -6.9925499819539780e+00 4 4.9515988613828066e+00 -1.3881295880646176e+00 3.5132864392365755e+00 10 6.1553322542977611e+00 -2.2433216433878851e+00 1.0077919615446671e+01 11 -3.6965429183813431e-01 -9.1566640132245314e-01 -1.5024241059027550e+00 12 5.3354247763015517e+00 3.4693872991779022e+00 -2.5769463436152211e+00 14 3.0021293944517238e+00 -6.1089352579737377e-01 7.7854885458090095e+00 3 3.2179063381255361e+01 2.7678516114771050e+01 -6.9925499818437800e+00 6 -3.1162678242358254e+01 2.9093203520849482e+01 1.9628673689479506e+00 7 -1.6600535560504287e-01 8.5149204191403771e-01 4.2480888750682197e+00 15 2.6101748011559023e-01 -1.0029499267005251e+01 -3.5741583918022681e+00 15 2.6101748011497261e-01 -1.0029499266981517e+01 -3.5741583917938105e+00 8 1.3018665172824683e+01 -1.2902789438540470e+01 3.2406676637813692e+00 9 7.4343536239677976e-01 8.0072549738622134e-01 3.2899591078546027e+00 16 -1.8652324245823820e+01 1.7955465494589689e+01 2.4259133427839075e+01 17 1.2692419458757074e+01 -8.8511461205986901e+00 -3.3673381434837573e+01 5 -1.2535323383072576e+00 -1.9263400658909580e+00 6.4006972462377005e+00 13 -1.1391739280608293e+01 4.5064543996481028e+00 2.1410854331807500e-01 5 -1.2535323382858086e+00 -1.9263400658579966e+00 6.4006972461281793e+00 13 -1.1391739280579937e+01 4.5064543996368851e+00 2.1410854331754203e-01 2 -9.4281609567835503e+00 -7.7586487054269355e+00 1.1096676787527418e+01 1 -5.9149914305081630e+00 -3.7728809612347327e+01 -2.7769433362963472e+01 27 6.6999960289139757e+00 6.3808952243177517e+00 2.0100808779500108e+00 Loading @@ -51,9 +51,9 @@ init_forces: ! |2 24 -6.6588083188724516e+00 3.5110922792818116e+00 -6.5625174267038826e+00 25 7.9844426562458057e+00 -1.2853795683285150e+00 6.7123710742187175e+00 26 -1.3256343373733541e+00 -2.2257127109532968e+00 -1.4985364751483493e-01 run_energy: 2.83684860023745 run_energy: 2.83684860023792 run_stress: ! |- -3.8845087273853615e+01 -8.1129831334551824e+01 -7.2148686127852827e+01 6.0616019783982731e+00 1.8209147944257509e+01 -1.9550003899165013e+01 -3.8845087273850957e+01 -8.1129831334566575e+01 -7.2148686127808588e+01 6.0616019784095654e+00 1.8209147944267901e+01 -1.9550003899165077e+01 run_forces: ! |2 21 -2.4947171840910114e+00 -1.8301499314039718e+00 3.0384167705841412e+00 22 -1.2708061166290840e+00 -3.3104329489703554e-01 -1.9230876962607073e+00 Loading @@ -62,23 +62,23 @@ run_forces: ! |2 18 1.2483325913879574e+01 1.3063074718773453e+01 -6.8971702953263421e+00 20 -1.1928314489687962e+01 -1.2697704971964615e+01 7.5493128929731794e+00 28 -3.6996573174115563e+00 1.5606345314733534e+00 -2.4509265379052709e+00 4 6.5221791595563108e+00 -1.6768327218225267e+00 4.6889272682190715e+00 10 7.8293718314601781e+00 -8.8088917119526471e+00 2.0632944299954499e+00 11 1.4289449452689287e+00 3.5030228307560214e+00 5.7585599974009671e+00 12 7.1036941681548138e-01 -1.9280521842093092e+00 -4.9989138600785177e+00 14 3.4610701659618757e+00 -5.7128292882004783e-01 8.9192549102657246e+00 3 2.2021680087827342e+01 1.6602219779535851e+01 -3.5830697224511070e+00 6 -1.8635662486158555e+01 1.6654550461255340e+01 -4.0511489699457783e+00 7 -6.6385724496940790e-01 3.0468914215288034e+00 1.4336157841117572e+01 15 1.9839135771553218e-01 -4.0967296313585475e+00 -1.5505984773609633e+00 8 2.7199518446699056e+00 -2.3615257673625139e+00 1.2945878341872261e+00 9 -4.0546571195062567e-02 -4.2574614866487080e-02 -1.7930016735331544e-01 16 -1.1166321863120061e+01 1.3119964300693690e+01 3.1795412792241358e+00 17 4.9397320214753719e+00 -3.4941707018828496e+00 -1.3257562782907215e+01 5 1.0214635110441761e-01 1.5611943221747257e-01 -5.0323627149060390e-01 13 -8.1055792591227522e+00 3.0496276199864711e+00 1.2620656378364270e-01 4 6.5221791595534153e+00 -1.6768327218218488e+00 4.6889272682171956e+00 10 7.8293718314630532e+00 -8.8088917119363170e+00 2.0632944300250675e+00 11 1.4289449452623233e+00 3.5030228307398139e+00 5.7585599973743271e+00 12 7.1036941682038046e-01 -1.9280521841878357e+00 -4.9989138600627943e+00 14 3.4610701659581808e+00 -5.7128292881946285e-01 8.9192549102563650e+00 3 2.2021680087835179e+01 1.6602219779537208e+01 -3.5830697224642041e+00 6 -1.8635662486160726e+01 1.6654550461257418e+01 -4.0511489699437710e+00 7 -6.6385724496940923e-01 3.0468914215288043e+00 1.4336157841117572e+01 15 1.9839135771649502e-01 -4.0967296313789250e+00 -1.5505984773686587e+00 8 2.7199518446720981e+00 -2.3615257673650500e+00 1.2945878341861579e+00 9 -4.0546571195019546e-02 -4.2574614866441970e-02 -1.7930016735312537e-01 16 -1.1166321863120551e+01 1.3119964300694386e+01 3.1795412792232600e+00 17 4.9397320214753666e+00 -3.4941707018828496e+00 -1.3257562782907215e+01 5 1.0214635110190066e-01 1.5611943221362445e-01 -5.0323627147819949e-01 13 -8.1055792591230347e+00 3.0496276199865506e+00 1.2620656378367839e-01 2 -4.4977044304335196e+00 -3.8337728675435252e+00 5.0461421358705776e+00 1 -6.8241653268559892e+00 -2.9318562716155196e+01 -1.7288842008476870e+01 1 -6.8241653268561349e+00 -2.9318562716155551e+01 -1.7288842008476234e+01 27 2.5775039024616855e+00 -2.8811820695599959e+00 2.1511068222696141e+00 29 1.1221534149498709e+00 1.3205475380866423e+00 2.9981971563565696e-01 24 4.8856830027728533e+00 -9.4469527796075567e+00 7.4808498283268863e+00 Loading
unittest/force-styles/tests/bond_table.txt +2 −2 Original line number Diff line number Diff line # Bond potential harmonic for bond type 1: i,r,energy,force harmonic_1 N 100 EQ 1.5 N 100 FP 500 500 EQ 1.5 1 0.1 490 700 2 0.150505050505051 455.284154678094 674.747474747475 Loading Loading @@ -106,7 +106,7 @@ N 100 EQ 1.5 # Bond potential harmonic for bond type 2: i,r,energy,force harmonic_2 N 100 EQ 1.1 N 100 FP 600 600 EQ 1.1 1 0.1 300 600 2 0.150505050505051 270.462197734925 569.69696969697 Loading
