Loading unittest/force-styles/tests/mol-pair-lj_expand_coul_long.yaml 0 → 100644 +99 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Tue Aug 11 08:37:39 202 epsilon: 5e-14 prerequisites: ! | atom full pair lj/expand/coul/long kspace ewald pre_commands: ! "" post_commands: ! | pair_modify mix arithmetic pair_modify table 0 kspace_style ewald 1.0e-6 kspace_modify gewald 0.3 kspace_modify compute no input_file: in.fourmol pair_style: lj/expand/coul/long 8.0 pair_coeff: ! | 1 1 0.02 2.0 0.2 2 2 0.005 0.9 0.05 2 4 0.005 0.5 0.0 3 3 0.02 3.0 0.1 4 4 0.015 2.8 0.2 5 5 0.015 3.0 0.1 extract: ! | epsilon 2 sigma 2 delta 2 cut_coul 0 natoms: 29 init_vdwl: 869.656344368552 init_coul: 225.821815126925 init_stress: ! |2- 2.5921580595929599e+03 2.4223089648929408e+03 6.9507399765892142e+03 -7.6459626076358222e+02 -1.7918244275053834e+02 1.1183600453689403e+03 init_forces: ! |2 1 -4.7163194993221921e+01 2.2834247667596466e+02 3.4399687026134501e+02 2 1.7562443841600245e+02 1.4182973479795353e+02 -2.0831292146068489e+02 3 -1.2508615422916209e+02 -3.6798478249421532e+02 -1.3720477917795262e+02 4 -3.9145743460634925e+00 1.0488894945820071e+00 -2.9680205263326322e+00 5 -1.8403216196557828e+00 -1.4631790175600645e+00 6.0818528534738743e+00 6 -9.2216725524164417e+02 1.2287745546964902e+03 2.2653003222879815e+03 7 1.0275707795039158e+02 -5.6390694232542774e+02 -2.8553236422687523e+03 8 1.6813921559524184e+02 -1.4215967591199117e+02 3.8455917372053079e+02 9 9.1633373141575092e+01 9.1135118977716260e+01 3.9972970456422297e+02 10 5.5213457206939290e+02 -6.1976136814234292e+02 -1.8860732888734617e+02 11 -2.0653675404799192e+00 -1.9067213274695838e+00 -5.3629740928473808e+00 12 1.0622339756587413e+01 3.7670290663605148e+00 -1.8951373230563124e+00 13 3.7979473912697639e+00 -1.5435840347766145e+00 -2.4862388019885942e-01 14 -2.6935751635250607e+00 6.8698447653665595e-01 -4.3199669038668977e+00 15 2.5305893336076402e-01 3.8734449064195666e+00 4.3728299263740644e-01 16 7.2257309643596500e+02 -5.0816302107737170e+02 -1.9004596846603879e+03 17 -7.2145162953831516e+02 5.0721299277434184e+02 1.9029446585766536e+03 18 3.5593705560721056e-01 4.7720713300386546e+00 -7.8585034601445987e+00 19 1.9901810484621900e+00 -7.2114077843799396e-01 5.5216952988893828e+00 20 -2.9133092098729327e+00 -3.9873677744238525e+00 4.1253495034041823e+00 21 -1.0687319925822113e+02 -1.1890793959935895e+02 3.3030668807680365e+02 22 -1.6028118341131955e+02 -3.9850733869417056e+01 -2.4839117366825639e+02 23 2.6673946632604520e+02 1.5917281492245272e+02 -8.1412460602247450e+01 24 5.1622158551485391e+01 -3.1012002813557126e+02 1.6256339625935138e+02 25 -2.1901544438381163e+02 3.2814417155094908e+01 -1.8327904773796419e+02 26 1.6682970445882268e+02 2.7704983777814613e+02 2.0098819799158946e+01 27 7.8770042564417935e+01 -3.3142512544733739e+02 1.3455926026230580e+02 28 -2.6908794572326946e+02 1.1327040559793579e+02 -1.8145185065043862e+02 29 1.9071054496393484e+02 2.1815083728566805e+02 4.6871040843718049e+01 run_vdwl: 106.16792769211 run_coul: 232.783864793706 run_stress: ! |2- 5.4033888248203050e+02 5.4892480012296539e+02 2.8955268865699099e+02 -3.1667993938546078e+02 -5.9418517757321624e+01 1.4135196526059173e+02 run_forces: ! |2 1 1.5042193015751637e+01 7.0524187021246291e+01 5.3102809431837898e+01 2 1.6025096019454882e+01 1.0007003422930383e+01 -2.1158888230513998e+01 3 -2.9508462511221728e+02 1.5540065134595568e+02 1.0032166848378883e+02 4 -4.6990135745775357e+00 1.7664562746630565e+00 -3.4155588447655587e+00 5 -1.6647491427755032e+00 -7.1384505520861741e-01 5.6231908788594200e+00 6 1.9229113379974908e+02 -1.6879183079864617e+02 -1.5821197940587550e+02 7 1.3268776214088212e+00 -3.0212070504821389e+00 -1.3945917603050320e+01 8 -3.0767948041849035e+01 3.3774723064931294e+01 4.1455210291132609e+01 9 1.0981624610986977e+01 3.5815171517217190e+00 4.2835213459206827e+01 10 7.0651343131573768e+01 -7.5364530217274577e+01 -6.2700552936028060e+01 11 -4.6552674358648485e+00 -3.3640968147579642e+00 -1.0071392966729430e+01 12 9.6965594010440821e+00 4.5621471489456713e+00 -2.1188025874175360e+00 13 3.5106358717622150e+00 -1.2472767160147971e+00 -3.8580287143749975e-01 14 -2.8511582585326667e+00 6.3130353605272560e-01 -3.6224095602913993e+00 15 -2.5947961667870077e-02 3.6550638292073843e+00 4.1732465355119469e-01 16 3.1351531521993351e+01 -4.3039259230988741e+01 1.7506976000755010e+01 17 -9.2563379856300898e+00 1.1242483524947740e+01 1.2152716943210445e+01 18 -5.9670106666608946e-01 4.9523970836146356e+00 -6.4763569969688159e+00 19 2.3605537941351202e+00 -1.0192980643878549e+00 5.4296196146473630e+00 20 -2.7295307430735738e+00 -3.9126961062803156e+00 3.4455294221899790e+00 21 -6.6351053993518860e+00 -5.6936051291677838e+00 2.5340192737673494e+01 22 -1.2600719852052331e+01 -3.7030527797125199e+00 -1.9178428988156423e+01 23 1.8521698071959683e+01 1.0087220143578394e+01 -5.2549329175309047e+00 24 8.9245861393053083e+00 -2.1746250247417159e+01 1.5024118744729005e+01 25 -2.1454838578353829e+01 2.4698375849765086e+00 -1.7961262545369252e+01 26 1.1612405148647868e+01 1.8957323157416415e+01 1.9242901272291062e+00 27 8.6191024303209324e-02 -2.3639345894753781e+01 6.2652733477098339e+00 28 -1.5812874994926165e+01 6.0673559816231579e+00 -1.0405039947171305e+01 29 1.6452388975462700e+01 1.7576623833281324e+01 4.0631922647850391e+00 ... unittest/force-styles/tests/mol-pair-lj_expand_coul_table.yaml 0 → 100644 +99 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Tue Aug 11 08:37:46 202 epsilon: 2e-13 prerequisites: ! | atom full pair lj/expand/coul/long kspace ewald pre_commands: ! "" post_commands: ! | pair_modify mix arithmetic 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: lj/expand/coul/long 8.0 pair_coeff: ! | 1 1 0.02 2.0 0.2 2 2 0.005 0.9 0.05 2 4 0.005 0.5 0.0 3 3 0.02 3.0 0.1 4 4 0.015 2.8 0.2 5 5 0.015 3.0 0.1 extract: ! | epsilon 2 sigma 2 delta 2 cut_coul 0 natoms: 29 init_vdwl: 869.656344368552 init_coul: 225.821851347828 init_stress: ! |2- 2.5921580798556824e+03 2.4223089706490100e+03 6.9507399900138435e+03 -7.6459625746898860e+02 -1.7918243325539206e+02 1.1183600494596001e+03 init_forces: ! |2 1 -4.7163196497192146e+01 2.2834247625360311e+02 3.4399686846972884e+02 2 1.7562443791586878e+02 1.4182973406537658e+02 -2.0831292012253465e+02 3 -1.2508615412049755e+02 -3.6798478260953948e+02 -1.3720477930247748e+02 4 -3.9145743494796221e+00 1.0488899572714241e+00 -2.9680203360986748e+00 5 -1.8403214518471285e+00 -1.4631780700724715e+00 6.0818530886023696e+00 6 -9.2216725569750508e+02 1.2287745556395873e+03 2.2653003204922916e+03 7 1.0275707715277815e+02 -5.6390694237167190e+02 -2.8553236443303790e+03 8 1.6813921486566832e+02 -1.4215967617670751e+02 3.8455917576207537e+02 9 9.1633374940159385e+01 9.1135118386813176e+01 3.9972970646304736e+02 10 5.5213457218623114e+02 -6.1976136770574067e+02 -1.8860732949551110e+02 11 -2.0653676548734623e+00 -1.9067206261734890e+00 -5.3629739888026009e+00 12 1.0622339925344464e+01 3.7670291242792402e+00 -1.8951382266525523e+00 13 3.7979474711116428e+00 -1.5435841677028326e+00 -2.4862374988427219e-01 14 -2.6935753079358653e+00 6.8698435600643282e-01 -4.3199667618308677e+00 15 2.5305888243541896e-01 3.8734446145889341e+00 4.3728358791332234e-01 16 7.2257309763088028e+02 -5.0816302227466247e+02 -1.9004596843358918e+03 17 -7.2145162977104178e+02 5.0721299303460768e+02 1.9029446585142175e+03 18 3.5593760651461531e-01 4.7720712851654818e+00 -7.8585043264622421e+00 19 1.9901790463157074e+00 -7.2114219691675963e-01 5.5216951671183532e+00 20 -2.9133073882620311e+00 -3.9873665785059766e+00 4.1253505922291556e+00 21 -1.0687319963014248e+02 -1.1890793903453265e+02 3.3030668864705302e+02 22 -1.6028118611248254e+02 -3.9850735525595468e+01 -2.4839117530412136e+02 23 2.6673946951865724e+02 1.5917281609743972e+02 -8.1412459717501179e+01 24 5.1622158847869976e+01 -3.1012002774355045e+02 1.6256339581267164e+02 25 -2.1901544635946527e+02 3.2814415857796341e+01 -1.8327904858335660e+02 26 1.6682970674933870e+02 2.7704983923248733e+02 2.0098821433126425e+01 27 7.8770042449054543e+01 -3.3142512528162013e+02 1.3455926006838362e+02 28 -2.6908794843481189e+02 1.1327040466303316e+02 -1.8145185186649925e+02 29 1.9071054758730884e+02 2.1815083779493665e+02 4.6871042349543053e+01 run_vdwl: 106.167927306934 run_coul: 232.783872560844 run_stress: ! |2- 5.4033889185122246e+02 5.4892479679809765e+02 2.8955268188032755e+02 -3.1667993134714584e+02 -5.9418514448016722e+01 1.4135196542323126e+02 run_forces: ! |2 1 1.5042191731528032e+01 7.0524187035940841e+01 5.3102809100251832e+01 2 1.6025095744488677e+01 1.0007002564822953e+01 -2.1158887488756886e+01 3 -2.9508462401688416e+02 1.5540064992154834e+02 1.0032166792537170e+02 4 -4.6990139078806985e+00 1.7664569920998929e+00 -3.4155586861921678e+00 5 -1.6647490390909379e+00 -7.1384403123709927e-01 5.6231913002355691e+00 6 1.9229113649576860e+02 -1.6879183322567181e+02 -1.5821198229106906e+02 7 1.3268779483228397e+00 -3.0212055830968931e+00 -1.3945914850434395e+01 8 -3.0767951196938704e+01 3.3774724457681103e+01 4.1455210935792906e+01 9 1.0981625491800322e+01 3.5815167138957573e+00 4.2835213672255946e+01 10 7.0651342880628548e+01 -7.5364529395568468e+01 -6.2700552629269403e+01 11 -4.6552675714512306e+00 -3.3640962703239836e+00 -1.0071392993905647e+01 12 9.6965597982755973e+00 4.5621468027776313e+00 -2.1188034676686951e+00 13 3.5106360312289651e+00 -1.2472769016775080e+00 -3.8580273777294372e-01 14 -2.8511586869301606e+00 6.3130344465834132e-01 -3.6224094710691888e+00 15 -2.5948083380200986e-02 3.6550635613088232e+00 4.1732526656150110e-01 16 3.1351530288856495e+01 -4.3039257792019207e+01 1.7506979549615181e+01 17 -9.2563361597161808e+00 1.1242483077205343e+01 1.2152712647114377e+01 18 -5.9670063451193034e-01 4.9523968092195076e+00 -6.4763579876532082e+00 19 2.3605517380981142e+00 -1.0192995004118002e+00 5.4296195197490729e+00 20 -2.7295289246110710e+00 -3.9126947888476593e+00 3.4455303030875251e+00 21 -6.6351057460657072e+00 -5.6936042652828442e+00 2.5340192741066605e+01 22 -1.2600721158161978e+01 -3.7030538274119085e+00 -1.9178429616278798e+01 23 1.8521699843022176e+01 1.0087220490406569e+01 -5.2549324889294233e+00 24 8.9245858291795237e+00 -2.1746249717816461e+01 1.5024117239152851e+01 25 -2.1454839054527017e+01 2.4698362443277517e+00 -1.7961262718374137e+01 26 1.1612406206864165e+01 1.8957323737221003e+01 1.9242912492915349e+00 27 8.6190447470516060e-02 -2.3639345383014803e+01 6.2652730906494423e+00 28 -1.5812876277619852e+01 6.0673551856385073e+00 -1.0405040442005870e+01 29 1.6452389982237243e+01 1.7576623643628043e+01 4.0631933291837985e+00 ... Loading
unittest/force-styles/tests/mol-pair-lj_expand_coul_long.yaml 0 → 100644 +99 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Tue Aug 11 08:37:39 202 epsilon: 5e-14 prerequisites: ! | atom full pair lj/expand/coul/long kspace ewald pre_commands: ! "" post_commands: ! | pair_modify mix arithmetic pair_modify table 0 kspace_style ewald 1.0e-6 kspace_modify gewald 0.3 kspace_modify compute no input_file: in.fourmol pair_style: lj/expand/coul/long 8.0 pair_coeff: ! | 1 1 0.02 2.0 0.2 2 2 0.005 0.9 0.05 2 4 0.005 0.5 0.0 3 3 0.02 3.0 0.1 4 4 0.015 2.8 0.2 5 5 0.015 3.0 0.1 extract: ! | epsilon 2 sigma 2 delta 2 cut_coul 0 natoms: 29 init_vdwl: 869.656344368552 init_coul: 225.821815126925 init_stress: ! |2- 2.5921580595929599e+03 2.4223089648929408e+03 6.9507399765892142e+03 -7.6459626076358222e+02 -1.7918244275053834e+02 1.1183600453689403e+03 init_forces: ! |2 1 -4.7163194993221921e+01 2.2834247667596466e+02 3.4399687026134501e+02 2 1.7562443841600245e+02 1.4182973479795353e+02 -2.0831292146068489e+02 3 -1.2508615422916209e+02 -3.6798478249421532e+02 -1.3720477917795262e+02 4 -3.9145743460634925e+00 1.0488894945820071e+00 -2.9680205263326322e+00 5 -1.8403216196557828e+00 -1.4631790175600645e+00 6.0818528534738743e+00 6 -9.2216725524164417e+02 1.2287745546964902e+03 2.2653003222879815e+03 7 1.0275707795039158e+02 -5.6390694232542774e+02 -2.8553236422687523e+03 8 1.6813921559524184e+02 -1.4215967591199117e+02 3.8455917372053079e+02 9 9.1633373141575092e+01 9.1135118977716260e+01 3.9972970456422297e+02 10 5.5213457206939290e+02 -6.1976136814234292e+02 -1.8860732888734617e+02 11 -2.0653675404799192e+00 -1.9067213274695838e+00 -5.3629740928473808e+00 12 1.0622339756587413e+01 3.7670290663605148e+00 -1.8951373230563124e+00 13 3.7979473912697639e+00 -1.5435840347766145e+00 -2.4862388019885942e-01 14 -2.6935751635250607e+00 6.8698447653665595e-01 -4.3199669038668977e+00 15 2.5305893336076402e-01 3.8734449064195666e+00 4.3728299263740644e-01 16 7.2257309643596500e+02 -5.0816302107737170e+02 -1.9004596846603879e+03 17 -7.2145162953831516e+02 5.0721299277434184e+02 1.9029446585766536e+03 18 3.5593705560721056e-01 4.7720713300386546e+00 -7.8585034601445987e+00 19 1.9901810484621900e+00 -7.2114077843799396e-01 5.5216952988893828e+00 20 -2.9133092098729327e+00 -3.9873677744238525e+00 4.1253495034041823e+00 21 -1.0687319925822113e+02 -1.1890793959935895e+02 3.3030668807680365e+02 22 -1.6028118341131955e+02 -3.9850733869417056e+01 -2.4839117366825639e+02 23 2.6673946632604520e+02 1.5917281492245272e+02 -8.1412460602247450e+01 24 5.1622158551485391e+01 -3.1012002813557126e+02 1.6256339625935138e+02 25 -2.1901544438381163e+02 3.2814417155094908e+01 -1.8327904773796419e+02 26 1.6682970445882268e+02 2.7704983777814613e+02 2.0098819799158946e+01 27 7.8770042564417935e+01 -3.3142512544733739e+02 1.3455926026230580e+02 28 -2.6908794572326946e+02 1.1327040559793579e+02 -1.8145185065043862e+02 29 1.9071054496393484e+02 2.1815083728566805e+02 4.6871040843718049e+01 run_vdwl: 106.16792769211 run_coul: 232.783864793706 run_stress: ! |2- 5.4033888248203050e+02 5.4892480012296539e+02 2.8955268865699099e+02 -3.1667993938546078e+02 -5.9418517757321624e+01 1.4135196526059173e+02 run_forces: ! |2 1 1.5042193015751637e+01 7.0524187021246291e+01 5.3102809431837898e+01 2 1.6025096019454882e+01 1.0007003422930383e+01 -2.1158888230513998e+01 3 -2.9508462511221728e+02 1.5540065134595568e+02 1.0032166848378883e+02 4 -4.6990135745775357e+00 1.7664562746630565e+00 -3.4155588447655587e+00 5 -1.6647491427755032e+00 -7.1384505520861741e-01 5.6231908788594200e+00 6 1.9229113379974908e+02 -1.6879183079864617e+02 -1.5821197940587550e+02 7 1.3268776214088212e+00 -3.0212070504821389e+00 -1.3945917603050320e+01 8 -3.0767948041849035e+01 3.3774723064931294e+01 4.1455210291132609e+01 9 1.0981624610986977e+01 3.5815171517217190e+00 4.2835213459206827e+01 10 7.0651343131573768e+01 -7.5364530217274577e+01 -6.2700552936028060e+01 11 -4.6552674358648485e+00 -3.3640968147579642e+00 -1.0071392966729430e+01 12 9.6965594010440821e+00 4.5621471489456713e+00 -2.1188025874175360e+00 13 3.5106358717622150e+00 -1.2472767160147971e+00 -3.8580287143749975e-01 14 -2.8511582585326667e+00 6.3130353605272560e-01 -3.6224095602913993e+00 15 -2.5947961667870077e-02 3.6550638292073843e+00 4.1732465355119469e-01 16 3.1351531521993351e+01 -4.3039259230988741e+01 1.7506976000755010e+01 17 -9.2563379856300898e+00 1.1242483524947740e+01 1.2152716943210445e+01 18 -5.9670106666608946e-01 4.9523970836146356e+00 -6.4763569969688159e+00 19 2.3605537941351202e+00 -1.0192980643878549e+00 5.4296196146473630e+00 20 -2.7295307430735738e+00 -3.9126961062803156e+00 3.4455294221899790e+00 21 -6.6351053993518860e+00 -5.6936051291677838e+00 2.5340192737673494e+01 22 -1.2600719852052331e+01 -3.7030527797125199e+00 -1.9178428988156423e+01 23 1.8521698071959683e+01 1.0087220143578394e+01 -5.2549329175309047e+00 24 8.9245861393053083e+00 -2.1746250247417159e+01 1.5024118744729005e+01 25 -2.1454838578353829e+01 2.4698375849765086e+00 -1.7961262545369252e+01 26 1.1612405148647868e+01 1.8957323157416415e+01 1.9242901272291062e+00 27 8.6191024303209324e-02 -2.3639345894753781e+01 6.2652733477098339e+00 28 -1.5812874994926165e+01 6.0673559816231579e+00 -1.0405039947171305e+01 29 1.6452388975462700e+01 1.7576623833281324e+01 4.0631922647850391e+00 ...
unittest/force-styles/tests/mol-pair-lj_expand_coul_table.yaml 0 → 100644 +99 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Tue Aug 11 08:37:46 202 epsilon: 2e-13 prerequisites: ! | atom full pair lj/expand/coul/long kspace ewald pre_commands: ! "" post_commands: ! | pair_modify mix arithmetic 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: lj/expand/coul/long 8.0 pair_coeff: ! | 1 1 0.02 2.0 0.2 2 2 0.005 0.9 0.05 2 4 0.005 0.5 0.0 3 3 0.02 3.0 0.1 4 4 0.015 2.8 0.2 5 5 0.015 3.0 0.1 extract: ! | epsilon 2 sigma 2 delta 2 cut_coul 0 natoms: 29 init_vdwl: 869.656344368552 init_coul: 225.821851347828 init_stress: ! |2- 2.5921580798556824e+03 2.4223089706490100e+03 6.9507399900138435e+03 -7.6459625746898860e+02 -1.7918243325539206e+02 1.1183600494596001e+03 init_forces: ! |2 1 -4.7163196497192146e+01 2.2834247625360311e+02 3.4399686846972884e+02 2 1.7562443791586878e+02 1.4182973406537658e+02 -2.0831292012253465e+02 3 -1.2508615412049755e+02 -3.6798478260953948e+02 -1.3720477930247748e+02 4 -3.9145743494796221e+00 1.0488899572714241e+00 -2.9680203360986748e+00 5 -1.8403214518471285e+00 -1.4631780700724715e+00 6.0818530886023696e+00 6 -9.2216725569750508e+02 1.2287745556395873e+03 2.2653003204922916e+03 7 1.0275707715277815e+02 -5.6390694237167190e+02 -2.8553236443303790e+03 8 1.6813921486566832e+02 -1.4215967617670751e+02 3.8455917576207537e+02 9 9.1633374940159385e+01 9.1135118386813176e+01 3.9972970646304736e+02 10 5.5213457218623114e+02 -6.1976136770574067e+02 -1.8860732949551110e+02 11 -2.0653676548734623e+00 -1.9067206261734890e+00 -5.3629739888026009e+00 12 1.0622339925344464e+01 3.7670291242792402e+00 -1.8951382266525523e+00 13 3.7979474711116428e+00 -1.5435841677028326e+00 -2.4862374988427219e-01 14 -2.6935753079358653e+00 6.8698435600643282e-01 -4.3199667618308677e+00 15 2.5305888243541896e-01 3.8734446145889341e+00 4.3728358791332234e-01 16 7.2257309763088028e+02 -5.0816302227466247e+02 -1.9004596843358918e+03 17 -7.2145162977104178e+02 5.0721299303460768e+02 1.9029446585142175e+03 18 3.5593760651461531e-01 4.7720712851654818e+00 -7.8585043264622421e+00 19 1.9901790463157074e+00 -7.2114219691675963e-01 5.5216951671183532e+00 20 -2.9133073882620311e+00 -3.9873665785059766e+00 4.1253505922291556e+00 21 -1.0687319963014248e+02 -1.1890793903453265e+02 3.3030668864705302e+02 22 -1.6028118611248254e+02 -3.9850735525595468e+01 -2.4839117530412136e+02 23 2.6673946951865724e+02 1.5917281609743972e+02 -8.1412459717501179e+01 24 5.1622158847869976e+01 -3.1012002774355045e+02 1.6256339581267164e+02 25 -2.1901544635946527e+02 3.2814415857796341e+01 -1.8327904858335660e+02 26 1.6682970674933870e+02 2.7704983923248733e+02 2.0098821433126425e+01 27 7.8770042449054543e+01 -3.3142512528162013e+02 1.3455926006838362e+02 28 -2.6908794843481189e+02 1.1327040466303316e+02 -1.8145185186649925e+02 29 1.9071054758730884e+02 2.1815083779493665e+02 4.6871042349543053e+01 run_vdwl: 106.167927306934 run_coul: 232.783872560844 run_stress: ! 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