Loading unittest/force-styles/tests/mol-pair-coul_long_cs.yaml 0 → 100644 +90 −0 Original line number Diff line number Diff line --- lammps_version: 30 Jun 2020 date_generated: Sat Jul 4 23:30:50 202 epsilon: 7.5e-14 prerequisites: ! | atom full pair coul/long/cs 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: coul/long/cs 8.0 pair_coeff: ! | * * extract: ! | cut_coul 0 natoms: 29 init_vdwl: 0 init_coul: 225.8219568135 init_stress: ! |- -2.2776030302342409e+01 -4.2843470334025362e+01 -3.8745929564195862e+01 4.4975575763288642e+00 -6.5239832891079610e+00 9.6798541916917582e+00 init_forces: ! |2 21 1.9010139700156730e+00 4.3700917983085974e+00 -8.9045247624018149e+00 22 1.8130437129884927e+00 -5.6895493784341200e-01 5.9170272848607368e+00 23 -4.1219105666344991e+00 -3.3952316262870408e+00 3.4829687230600084e+00 19 1.9898965577837169e+00 -7.2114439439088152e-01 5.5206074906535889e+00 18 3.7308630209004146e-01 4.7998476960848304e+00 -7.8831423825015614e+00 20 -2.9125979830733142e+00 -3.9866763610805807e+00 4.1251026214994555e+00 28 4.3292998774941402e+00 -4.2323275460559282e+00 3.5451123273065317e+00 4 -8.1190679765898111e-02 1.7944365146311845e-02 -2.4141703045128801e-01 10 -2.4288121580392044e-01 3.5327661859724091e-01 -2.3534697712154332e-01 11 -9.0103407177347317e-01 1.0275250960669116e+00 -5.6390298728093691e-01 12 2.8608410677156240e+00 -4.8238710795524847e-01 1.4290733045294830e+00 14 -1.0545122874142385e+00 3.5661685020760897e-01 -9.6049752741461325e-02 3 1.3693826999444256e-02 -8.3863442243295158e-02 1.5048441151712076e-02 6 1.4992666598950439e+00 -3.8833725403276640e+00 -2.5663615093805787e+00 7 -8.3229912302396070e-02 8.9143452512045418e-01 3.8205200981727954e+00 15 3.5432332302950614e-01 -2.0015570576537003e-01 -1.0109485477375155e+00 8 -1.5686386466714819e+00 4.5352737276007025e+00 2.3684530785901039e+00 9 1.6257223504955920e+00 -5.8113209079741779e+00 1.4164903376912898e+00 16 -7.3545627315699336e-01 -5.1158057431518333e-01 1.9199740776493879e+00 17 -2.4213449582517477e+00 6.1695947430657210e+00 -6.6398840698896198e+00 5 -5.4055707058054292e-01 6.6377048236663938e-01 -6.9686114176061228e-02 13 -7.3696227650188795e-02 -7.8953982149851509e-03 -1.7781264700662164e-01 2 -2.4233960930285819e-01 -2.8893811474711772e+00 -1.3219344630919592e+00 1 2.7149230614197992e+00 -3.8743371205811661e-01 3.1144613895852513e-01 27 -2.0210510791160727e+00 1.0033059153137000e+01 -3.6787222390785823e+00 29 -1.9216731797611686e+00 -5.8095974998011188e+00 1.1529822641872207e-01 24 -1.5674562368873191e+00 9.1625509493341504e+00 -5.0183358550473818e+00 25 3.0520951358585839e+00 -2.9340282851391573e+00 3.4109550071867183e+00 26 -2.0376358476395433e+00 -6.4756348181128294e+00 1.0099921801778666e+00 run_vdwl: 0 run_coul: 224.909791595302 run_stress: ! |- -2.4177602814292069e+01 -4.3228752825592032e+01 -3.8432597525320709e+01 3.8957271613479412e+00 -7.5417472236596073e+00 8.9949599403585125e+00 run_forces: ! |2 21 2.0416794886091147e+00 4.2100965090459708e+00 -9.0267438408601972e+00 22 2.1218478911513245e+00 -3.5563073610421903e-01 6.0768302748052614e+00 23 -4.5631340939868421e+00 -3.4638965036055742e+00 3.4347765105210448e+00 19 2.4118529748326991e+00 -3.6910752315943762e-01 5.7130543603350770e+00 18 -1.0336891622024783e-01 4.3012434383628984e+00 -7.6231266860662128e+00 20 -2.8494011970062618e+00 -3.8456626213963014e+00 3.6585393754647328e+00 28 4.6284423963048207e+00 -4.3315057221698003e+00 3.6242081942246904e+00 4 -7.1953310564946832e-02 1.5675914712206078e-02 -2.4547713670936208e-01 10 -2.4457485596029208e-01 3.4620222522117688e-01 -2.4227354094872239e-01 11 -8.9962085609084486e-01 1.0300989098518474e+00 -5.4674509659548587e-01 12 2.8517309657923398e+00 -4.6397498005356264e-01 1.4379840578432590e+00 14 -1.0565638126860279e+00 3.6536084059055074e-01 -8.7293264927138903e-02 3 1.2440883438640870e-02 -8.6206239949923519e-02 1.3270160992097497e-02 6 1.4614323529841164e+00 -3.8541246848405040e+00 -2.4608061329561579e+00 7 -4.3960561894726351e-02 8.7400024647297159e-01 3.7021884749324676e+00 15 3.6852796428469686e-01 -2.2242575972581050e-01 -1.0312037660015649e+00 8 -1.4843979005923720e+00 4.4911176200388567e+00 2.3473494125841738e+00 9 1.6148096644287326e+00 -5.8867831951190617e+00 1.5179754686017131e+00 16 -7.3889369977643693e-01 -5.2111425813025991e-01 1.9426871642187142e+00 17 -2.4555731608117699e+00 6.3034509950719739e+00 -6.7474052127708477e+00 5 -5.2622847952600738e-01 6.6333495264194897e-01 -7.3638944753004559e-02 13 -8.2902159761750971e-02 -1.8154693098295965e-02 -1.7588960755143909e-01 2 -3.1547033848566997e-01 -2.9225831340716777e+00 -1.3102611125750512e+00 1 2.7109612254885977e+00 -3.6201808835192451e-01 3.0782343996496409e-01 27 -2.2318760687242349e+00 1.0309647811450557e+01 -3.6137215368153903e+00 29 -2.0246277637314947e+00 -5.9843044278271638e+00 -3.2160124293355415e-02 24 -1.8208924300115101e+00 9.5312229206385819e+00 -5.2831993407682569e+00 25 3.5479490574878976e+00 -2.8963008802866534e+00 3.8430963580027671e+00 26 -2.2582352589715415e+00 -6.8576589362093694e+00 8.8016209210122176e-01 ... unittest/force-styles/tests/mol-pair-coul_table_cs.yaml 0 → 100644 +90 −0 Original line number Diff line number Diff line --- lammps_version: 30 Jun 2020 date_generated: Sat Jul 4 23:30:50 202 epsilon: 7.5e-14 prerequisites: ! | atom full pair coul/long/cs 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: coul/long/cs 8.0 pair_coeff: ! | * * extract: ! | cut_coul 0 natoms: 29 init_vdwl: 0 init_coul: 225.821984927182 init_stress: ! |- -2.2776002872387920e+01 -4.2843445060892144e+01 -3.8745910045204191e+01 4.4975604666991176e+00 -6.5239626917158073e+00 9.6798538936277261e+00 init_forces: ! |2 21 1.9010139374546140e+00 4.3700918575705749e+00 -8.9045246772155924e+00 22 1.8130389893932197e+00 -5.6895717719468109e-01 5.9170251138163241e+00 23 -4.1219057163709110e+00 -3.3952294892870643e+00 3.4829706538869281e+00 19 1.9898928048136799e+00 -7.2114741041146613e-01 5.5206067212306644e+00 18 3.7308648513934378e-01 4.7998475240184755e+00 -7.8831424743877498e+00 20 -2.9125943930242175e+00 -3.9866733639959562e+00 4.1251039402757286e+00 28 4.3292951667819661e+00 -4.2323289861951165e+00 3.5451101405172691e+00 4 -8.1190542927721293e-02 1.7944481364375271e-02 -2.4141697164347317e-01 10 -2.4288117742573254e-01 3.5327649733681488e-01 -2.3534738668125518e-01 11 -9.0103425397533343e-01 1.0275253991309032e+00 -5.6390304122279067e-01 12 2.8608399096895663e+00 -4.8238764233218034e-01 1.4290735701217634e+00 14 -1.0545128498854950e+00 3.5661725051377308e-01 -9.6049790201168772e-02 3 1.3693912783441474e-02 -8.3863356330130367e-02 1.5048470378482809e-02 6 1.4992651614805905e+00 -3.8833698799560543e+00 -2.5663649572287612e+00 7 -8.3231516072711939e-02 8.9143397615556630e-01 3.8205169008028514e+00 15 3.5432260495583207e-01 -2.0015553606085518e-01 -1.0109480237644504e+00 8 -1.5686366631393296e+00 4.5352715642557344e+00 2.3684550349437608e+00 9 1.6257233455813296e+00 -5.8113188133700371e+00 1.4164914543751972e+00 16 -7.3545473637919756e-01 -5.1158256913565281e-01 1.9199744063496966e+00 17 -2.4213440002817790e+00 6.1695917970415932e+00 -6.6398811746989592e+00 5 -5.4055674354796213e-01 6.6377107695211957e-01 -6.9685902773611863e-02 13 -7.3695793131976245e-02 -7.8950422015042782e-03 -1.7781288928031846e-01 2 -2.4233908598163445e-01 -2.8893784044690562e+00 -1.3219339644533672e+00 1 2.7149211806923170e+00 -3.8743497802108734e-01 3.1144505549549539e-01 27 -2.0210509729162647e+00 1.0033059252683850e+01 -3.6787223209610680e+00 29 -1.9216684483031334e+00 -5.8095961666872364e+00 1.1530046700271843e-01 24 -1.5674559620210051e+00 9.1625512049747879e+00 -5.0183357005659195e+00 25 3.0520911184285584e+00 -2.9340306406410352e+00 3.4109528052289395e+00 26 -2.0376317618100521e+00 -6.4756324257094553e+00 1.0099945406526687e+00 run_vdwl: 0 run_coul: 224.909818302574 run_stress: ! |- -2.4177576349316283e+01 -4.3228733392580892e+01 -3.8432577520012693e+01 3.8957326728955022e+00 -7.5417278054088150e+00 8.9949617227097534e+00 run_forces: ! |2 21 2.0416793090179399e+00 4.2100966874769554e+00 -9.0267434292525550e+00 22 2.1218434187009301e+00 -3.5563282842323618e-01 6.0768281458682374e+00 23 -4.5631294039057657e+00 -3.4638944653195418e+00 3.4347782049418702e+00 19 2.4118491926398073e+00 -3.6911096680866534e-01 5.7130541575361287e+00 18 -1.0336885854768851e-01 4.3012430638788466e+00 -7.6231268769287972e+00 20 -2.8493976508251588e+00 -3.8456595561733597e+00 3.6585403952094682e+00 28 4.6284376021796199e+00 -4.3315071182841525e+00 3.6242058547831020e+00 4 -7.1953067060459466e-02 1.5676084697299756e-02 -2.4547711901588759e-01 10 -2.4457479177725883e-01 3.4620207224278932e-01 -2.4227397403162149e-01 11 -8.9962116524957869e-01 1.0300992114479344e+00 -5.4674523429941102e-01 12 2.8517298816064591e+00 -4.6397562834027656e-01 1.4379843084410198e+00 14 -1.0565641874187421e+00 3.6536099838575520e-01 -8.7293368371138963e-02 3 1.2440966921168584e-02 -8.6206142726935317e-02 1.3270223332551373e-02 6 1.4614307359711127e+00 -3.8541223679724341e+00 -2.4608094196624259e+00 7 -4.3961773792208635e-02 8.7400059623591153e-01 3.7021849901178454e+00 15 3.6852708780886761e-01 -2.2242547713173680e-01 -1.0312034612887613e+00 8 -1.4843952836754974e+00 4.4911150894752812e+00 2.3473519271845915e+00 9 1.6148105833588493e+00 -5.8867818887848289e+00 1.5179768394453568e+00 16 -7.3889282749816854e-01 -5.2111541016751062e-01 1.9426872371346828e+00 17 -2.4555720459936921e+00 6.3034489524052004e+00 -6.7474030019115334e+00 5 -5.2622814503398063e-01 6.6333558751718114e-01 -7.3638766479759171e-02 13 -8.2901706156215435e-02 -1.8154307675481363e-02 -1.7588987813068491e-01 2 -3.1546989524848768e-01 -2.9225806870421827e+00 -1.3102607131313959e+00 1 2.7109595180212671e+00 -3.6201973358568518e-01 3.0782236692390208e-01 27 -2.2318758651787958e+00 1.0309647872525765e+01 -3.6137216473528730e+00 29 -2.0246234286839222e+00 -5.9843032307841364e+00 -3.2157586641189964e-02 24 -1.8208920817976899e+00 9.5312230970686578e+00 -5.2831989388209184e+00 25 3.5479448823917772e+00 -2.8963032231985988e+00 3.8430941119115216e+00 26 -2.2582310007744866e+00 -6.8576562809388175e+00 8.8016465248866882e-01 ... unittest/force-styles/tests/mol-pair-coul_wolf_cs.yaml 0 → 100644 +85 −0 Original line number Diff line number Diff line --- lammps_version: 30 Jun 2020 date_generated: Sat Jul 4 23:30:50 202 epsilon: 5e-13 prerequisites: ! | atom full pair coul/wolf/cs pre_commands: ! "" post_commands: ! | pair_modify mix arithmetic input_file: in.fourmol pair_style: coul/wolf/cs 0.25 8.0 pair_coeff: ! | * * extract: ! "" natoms: 29 init_vdwl: 0 init_coul: -115.714526063965 init_stress: ! |- -2.3416595596547022e+01 -4.4252787696446617e+01 -4.0981314239288494e+01 5.0914497780301016e+00 -6.2469109919454260e+00 1.0436684921508713e+01 init_forces: ! |2 21 1.9112435015929843e+00 4.8417348779279648e+00 -9.3759522910471844e+00 22 1.7853319018737948e+00 -7.3560052485583416e-01 6.1914724533310954e+00 23 -4.1653937176448439e+00 -3.6136153156098403e+00 3.7414627253352979e+00 19 1.9223425539351890e+00 -1.0874851543897885e+00 5.9213880762768039e+00 18 5.6629318148661112e-01 5.5114612040011668e+00 -8.5038363934309587e+00 20 -2.9948854058759431e+00 -4.2795408610374466e+00 4.4740102272852482e+00 28 4.4993726667977505e+00 -4.6997287550738651e+00 3.7669799595142255e+00 4 -2.5219508114027962e-02 3.0310005669422588e-02 -2.9769471116771584e-01 10 -2.6059713457083850e-01 4.0374185429067017e-01 -2.6882099207553800e-01 11 -9.3452448349417994e-01 1.0981237521968457e+00 -6.2048553564897668e-01 12 3.0289826129999251e+00 -7.0584580029241906e-01 1.5673630633711033e+00 14 -1.1259273048329435e+00 4.2835889373256159e-01 -1.2316891451735634e-01 3 1.1434624090020194e-03 -8.8562782685420685e-02 3.0402679184736804e-02 6 1.7378140542159675e+00 -3.6599205595923792e+00 -3.0956269427019958e+00 7 -2.4818968181975862e-01 6.9671533016822651e-01 4.1506393779208679e+00 15 3.0417009463373074e-01 -1.4761756270165860e-01 -1.0573169450028361e+00 8 -1.6279293066001943e+00 4.2103874675005155e+00 2.7079618498011793e+00 9 1.7272355952635525e+00 -5.6447358806408108e+00 1.3872723339190312e+00 16 -7.8395162694868326e-01 -3.8508426817838448e-01 2.0787806339840498e+00 17 -2.4462793635450022e+00 6.0431697040872390e+00 -7.0212700907570342e+00 5 -4.8954268445042148e-01 7.0567113652284441e-01 -1.0180384209399529e-01 13 -1.1409078924532294e-01 4.6160430769510798e-02 -2.0281260582592886e-01 2 -1.4002378760474032e-01 -3.0237031006665815e+00 -1.4873582787723174e+00 1 2.5252309084172211e+00 -3.7481986034257825e-01 5.3263335788266863e-01 27 -2.3002585022461259e+00 1.0948934475155648e+01 -4.0945237842367632e+00 29 -1.7918917681043876e+00 -6.2865484492348012e+00 3.1996589863779817e-01 24 -1.6528925801185004e+00 1.0024300984753523e+01 -5.3938595359487440e+00 25 3.1365451436229903e+00 -3.3071655281598691e+00 3.5918668037720147e+00 26 -2.0441080320328044e+00 -6.9490957133144571e+00 1.1823314230112207e+00 run_vdwl: 0 run_coul: -116.71802082193 run_stress: ! |- -2.4835363775665854e+01 -4.4541474310543748e+01 -4.0539113771971820e+01 4.4719161213604117e+00 -7.2757660582635388e+00 9.6680948137112992e+00 run_forces: ! |2 21 2.0495665906126987e+00 4.6441160885790538e+00 -9.4697190095723265e+00 22 2.1031441705947640e+00 -5.0227727391775001e-01 6.3379615662525399e+00 23 -4.6112387473570271e+00 -3.6693454202882467e+00 3.6768950684426365e+00 19 2.3419751693240562e+00 -7.3442896062841045e-01 6.0993929162842093e+00 18 1.1361430692220097e-01 5.0270678285625703e+00 -8.2174116527091314e+00 20 -2.9518202542241632e+00 -4.1534867741629560e+00 3.9962590196433561e+00 28 4.8077085609858141e+00 -4.7963819555676261e+00 3.8416447791070776e+00 4 -1.5581725903996060e-02 2.7348972550788296e-02 -3.0157299144931854e-01 10 -2.6316758590971912e-01 3.9688997260182618e-01 -2.7650670411410727e-01 11 -9.3411998640142624e-01 1.1019023500184586e+00 -6.0367081301819114e-01 12 3.0199261242397877e+00 -6.8575414927573008e-01 1.5805474097616101e+00 14 -1.1276383894807320e+00 4.3647122449185954e-01 -1.1549649379142429e-01 3 7.8662307249288688e-05 -9.0782707866260720e-02 2.8647427052925105e-02 6 1.6933615277685805e+00 -3.6363966212223238e+00 -2.9943312397967108e+00 7 -2.0589965854398640e-01 6.8253754850272963e-01 4.0359888564617492e+00 15 3.1919482477018180e-01 -1.7075468040744196e-01 -1.0791965480316745e+00 8 -1.5353784477358678e+00 4.1710449220763124e+00 2.6914984183951272e+00 9 1.7088024044852790e+00 -5.7243484246895990e+00 1.4839287495158691e+00 16 -7.9425478786572790e-01 -3.9123456725839634e-01 2.1007508866438482e+00 17 -2.4727245471287915e+00 6.1784837273567002e+00 -7.1232353533540893e+00 5 -4.7638641996990144e-01 7.0484709221202535e-01 -1.0673581876119338e-01 13 -1.2328424351207645e-01 3.6130220893863113e-02 -2.0249629480781231e-01 2 -2.1644503540213622e-01 -3.0493980950234292e+00 -1.4761795027065561e+00 1 2.5264709462229580e+00 -3.5349624989409451e-01 5.2968707966332063e-01 27 -2.5160721548806420e+00 1.1212536958850635e+01 -4.0078254654596908e+00 29 -1.9020668987159577e+00 -6.4556907392026206e+00 1.5514945778221004e-01 24 -1.8961469671260887e+00 1.0361917724880996e+01 -5.6412693313741427e+00 25 3.6317176164293778e+00 -3.2477856843784463e+00 4.0176574036198609e+00 26 -2.2733350545047011e+00 -7.3197323277944895e+00 1.0396381803200354e+00 ... unittest/force-styles/tests/mol-pair-lj_class2_coul_long_cs.yaml 0 → 100644 +97 −0 Original line number Diff line number Diff line --- lammps_version: 30 Jun 2020 date_generated: Sat Jul 4 23:30:50 202 epsilon: 5e-12 prerequisites: ! | atom full pair lj/class2/coul/long/cs 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/class2/coul/long/cs 8.0 pair_coeff: ! | 1 1 0.02 2.5 2 2 0.005 1.0 2 4 0.005 0.5 3 3 0.02 3.2 4 4 0.015 3.1 5 5 0.015 3.1 extract: ! | epsilon 2 sigma 2 cut_coul 0 natoms: 29 init_vdwl: 33.5760671322516 init_coul: 225.8219568135 init_stress: ! |2- 5.9211661199733754e+01 4.0166255607400700e+01 1.1428422450031262e+02 -1.8313083049461831e+01 -1.5970106554027541e+00 2.9609283406901994e+01 init_forces: ! |2 21 -1.0013136922928596e+00 1.0112879872570479e+00 5.6452106821672277e-01 22 -2.7314927058412235e+00 -1.6700847188936405e+00 -1.2132641431004902e+00 23 3.3192606474221202e+00 1.0710563269122413e+00 1.1503818769207037e+00 19 1.9902551221789888e+00 -7.2102967959993935e-01 5.5212104514530687e+00 18 3.5889644524878850e-01 4.7755569465148442e+00 -7.8622105689614044e+00 20 -2.9131464970841270e+00 -3.9872203561738178e+00 4.1251875402674258e+00 28 -3.0389983162164067e+00 -1.0653596341201383e+00 -1.4405040256236372e+00 4 -8.6150321432342614e-01 2.1648541584055755e-01 -7.9748943697964703e-01 10 1.7709036548316874e+01 -2.0756353787798002e+01 -6.3344810268946716e+00 11 -1.1210232252828651e+00 4.5868458420578578e-01 -1.4838449561067191e+00 12 4.0274756920482941e+00 2.6063355683180169e-02 1.0062811869210224e+00 14 -1.3854956341156304e+00 4.2491506334888102e-01 -9.6019876127219916e-01 3 -5.1991415817174573e+00 -1.5203289091750104e+01 -5.9044116252986187e+00 6 -2.5264579226151376e+01 2.6116860736438724e+01 2.8273839108669119e+01 7 1.2314296127540167e+00 -8.6226298913963788e+00 -4.6794394360712118e+01 15 3.4468673776077846e-01 6.4898050497435744e-01 -7.1535733090841336e-01 8 1.6863326708624335e+00 1.7590668983309199e+00 1.5499612973520499e+01 9 4.5421241652143056e+00 -2.6637115084286904e+00 1.4335414849634132e+01 16 1.3836279175309800e+01 -1.1205639591429479e+01 -3.4017911053497173e+01 17 -1.6294797492954412e+01 1.5780093287587114e+01 3.0498576486128208e+01 5 -7.9126914703692164e-01 2.4641722175428182e-01 1.0690020061436336e+00 13 7.3593477151817388e-01 -3.2875226824893355e-01 -1.9280623798722160e-01 2 5.9773597259356892e+00 2.2287097890085263e+00 -8.6410636485850087e+00 1 1.9726758954854766e+00 1.0652532925824104e+01 1.3504249256020776e+01 27 -7.3956339548580607e-02 5.6119573772282538e-01 -1.2614534707879488e-02 29 3.5044395390014174e+00 4.9935845947163410e-01 1.4320906963269642e+00 24 9.6214972835864179e-02 3.7637124287180207e-01 -2.6028447794679860e-01 25 -3.2435197434739900e+00 -1.9205339526991172e+00 -1.8821201595723773e+00 26 2.5878350941462602e+00 1.2909679967913916e+00 1.5325888479321323e+00 run_vdwl: 31.2381419059821 run_coul: 225.413015359955 run_stress: ! |2- 5.6896590400211338e+01 3.7173499334623791e+01 9.7159066081383997e+01 -1.6133877216977108e+01 -7.0920330109520702e-01 2.7432392749257392e+01 run_forces: ! |2 21 -1.2055699697911366e+00 8.4549221969877975e-01 8.7129949249208072e-01 22 -2.7625549392040325e+00 -1.6281309404052826e+00 -1.3611660445042866e+00 23 3.5523263081162351e+00 1.1896192797783363e+00 9.9529928056375150e-01 19 2.4111255289537885e+00 -3.9617439888299877e-01 5.7001772823780374e+00 18 -1.4169097234769584e-01 4.3050941439650519e+00 -7.5496084664927023e+00 20 -2.8437627769973974e+00 -3.8484943583890519e+00 3.6485507332946776e+00 28 -3.3090738320141488e+00 -9.4858344694546248e-01 -1.6430368537943576e+00 4 -8.2102836546169466e-01 2.0615417982373091e-01 -7.8499951575799864e-01 10 1.6897840978745428e+01 -1.9825758197202031e+01 -6.2807989313041137e+00 11 -1.1100054440836309e+00 5.2961582575432975e-01 -1.3863088481178798e+00 12 4.0138553914885282e+00 1.2103613576104934e-02 9.2258949797255330e-01 14 -1.3754926624971942e+00 4.1774647050779157e-01 -8.5891853484866398e-01 3 -5.1336172548799937e+00 -1.4242689973069051e+01 -5.5751679487439052e+00 6 -2.2730871263899576e+01 2.2808460851952216e+01 2.0636190788282317e+01 7 1.1874708636258040e+00 -7.1383197940716157e+00 -3.7141844715665570e+01 15 3.3410424028749808e-01 6.3248912722466388e-01 -7.2000185125721705e-01 8 4.3219908399699947e-01 2.9468231475212887e+00 1.4430737433643785e+01 9 4.3310879108096341e+00 -3.2580653053601236e+00 1.3255810727506868e+01 16 1.2178718278311147e+01 -1.0262106917227845e+01 -2.9695117655312050e+01 17 -1.4693442481679391e+01 1.4997012209851640e+01 2.6083838109112630e+01 5 -7.7390552835051585e-01 2.6338677944515620e-01 1.0379095660600777e+00 13 6.9654512587767936e-01 -3.0679610862897866e-01 -1.9611409737421698e-01 2 5.3854058046523328e+00 1.8452831155308445e+00 -7.8277784020314387e+00 1 2.3348566333130436e+00 1.0142044198151781e+01 1.2410308896131927e+01 27 9.8004112784295050e-02 3.1714728299075595e-01 1.6000877477690328e-01 29 3.5995454861777372e+00 6.2996761211928543e-01 1.4569251925779336e+00 24 5.8789709353680242e-01 -5.8674143230036202e-01 4.7932985747728679e-01 25 -4.2330688937209482e+00 -1.8106835808578736e+00 -2.7235211792428893e+00 26 3.0931015442504006e+00 2.1641043954489261e+00 1.6554074121764655e+00 ... unittest/force-styles/tests/mol-pair-lj_class2_coul_table_cs.yaml 0 → 100644 +97 −0 File added.Preview size limit exceeded, changes collapsed. 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unittest/force-styles/tests/mol-pair-coul_long_cs.yaml 0 → 100644 +90 −0 Original line number Diff line number Diff line --- lammps_version: 30 Jun 2020 date_generated: Sat Jul 4 23:30:50 202 epsilon: 7.5e-14 prerequisites: ! | atom full pair coul/long/cs 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: coul/long/cs 8.0 pair_coeff: ! | * * extract: ! | cut_coul 0 natoms: 29 init_vdwl: 0 init_coul: 225.8219568135 init_stress: ! |- -2.2776030302342409e+01 -4.2843470334025362e+01 -3.8745929564195862e+01 4.4975575763288642e+00 -6.5239832891079610e+00 9.6798541916917582e+00 init_forces: ! |2 21 1.9010139700156730e+00 4.3700917983085974e+00 -8.9045247624018149e+00 22 1.8130437129884927e+00 -5.6895493784341200e-01 5.9170272848607368e+00 23 -4.1219105666344991e+00 -3.3952316262870408e+00 3.4829687230600084e+00 19 1.9898965577837169e+00 -7.2114439439088152e-01 5.5206074906535889e+00 18 3.7308630209004146e-01 4.7998476960848304e+00 -7.8831423825015614e+00 20 -2.9125979830733142e+00 -3.9866763610805807e+00 4.1251026214994555e+00 28 4.3292998774941402e+00 -4.2323275460559282e+00 3.5451123273065317e+00 4 -8.1190679765898111e-02 1.7944365146311845e-02 -2.4141703045128801e-01 10 -2.4288121580392044e-01 3.5327661859724091e-01 -2.3534697712154332e-01 11 -9.0103407177347317e-01 1.0275250960669116e+00 -5.6390298728093691e-01 12 2.8608410677156240e+00 -4.8238710795524847e-01 1.4290733045294830e+00 14 -1.0545122874142385e+00 3.5661685020760897e-01 -9.6049752741461325e-02 3 1.3693826999444256e-02 -8.3863442243295158e-02 1.5048441151712076e-02 6 1.4992666598950439e+00 -3.8833725403276640e+00 -2.5663615093805787e+00 7 -8.3229912302396070e-02 8.9143452512045418e-01 3.8205200981727954e+00 15 3.5432332302950614e-01 -2.0015570576537003e-01 -1.0109485477375155e+00 8 -1.5686386466714819e+00 4.5352737276007025e+00 2.3684530785901039e+00 9 1.6257223504955920e+00 -5.8113209079741779e+00 1.4164903376912898e+00 16 -7.3545627315699336e-01 -5.1158057431518333e-01 1.9199740776493879e+00 17 -2.4213449582517477e+00 6.1695947430657210e+00 -6.6398840698896198e+00 5 -5.4055707058054292e-01 6.6377048236663938e-01 -6.9686114176061228e-02 13 -7.3696227650188795e-02 -7.8953982149851509e-03 -1.7781264700662164e-01 2 -2.4233960930285819e-01 -2.8893811474711772e+00 -1.3219344630919592e+00 1 2.7149230614197992e+00 -3.8743371205811661e-01 3.1144613895852513e-01 27 -2.0210510791160727e+00 1.0033059153137000e+01 -3.6787222390785823e+00 29 -1.9216731797611686e+00 -5.8095974998011188e+00 1.1529822641872207e-01 24 -1.5674562368873191e+00 9.1625509493341504e+00 -5.0183358550473818e+00 25 3.0520951358585839e+00 -2.9340282851391573e+00 3.4109550071867183e+00 26 -2.0376358476395433e+00 -6.4756348181128294e+00 1.0099921801778666e+00 run_vdwl: 0 run_coul: 224.909791595302 run_stress: ! |- -2.4177602814292069e+01 -4.3228752825592032e+01 -3.8432597525320709e+01 3.8957271613479412e+00 -7.5417472236596073e+00 8.9949599403585125e+00 run_forces: ! |2 21 2.0416794886091147e+00 4.2100965090459708e+00 -9.0267438408601972e+00 22 2.1218478911513245e+00 -3.5563073610421903e-01 6.0768302748052614e+00 23 -4.5631340939868421e+00 -3.4638965036055742e+00 3.4347765105210448e+00 19 2.4118529748326991e+00 -3.6910752315943762e-01 5.7130543603350770e+00 18 -1.0336891622024783e-01 4.3012434383628984e+00 -7.6231266860662128e+00 20 -2.8494011970062618e+00 -3.8456626213963014e+00 3.6585393754647328e+00 28 4.6284423963048207e+00 -4.3315057221698003e+00 3.6242081942246904e+00 4 -7.1953310564946832e-02 1.5675914712206078e-02 -2.4547713670936208e-01 10 -2.4457485596029208e-01 3.4620222522117688e-01 -2.4227354094872239e-01 11 -8.9962085609084486e-01 1.0300989098518474e+00 -5.4674509659548587e-01 12 2.8517309657923398e+00 -4.6397498005356264e-01 1.4379840578432590e+00 14 -1.0565638126860279e+00 3.6536084059055074e-01 -8.7293264927138903e-02 3 1.2440883438640870e-02 -8.6206239949923519e-02 1.3270160992097497e-02 6 1.4614323529841164e+00 -3.8541246848405040e+00 -2.4608061329561579e+00 7 -4.3960561894726351e-02 8.7400024647297159e-01 3.7021884749324676e+00 15 3.6852796428469686e-01 -2.2242575972581050e-01 -1.0312037660015649e+00 8 -1.4843979005923720e+00 4.4911176200388567e+00 2.3473494125841738e+00 9 1.6148096644287326e+00 -5.8867831951190617e+00 1.5179754686017131e+00 16 -7.3889369977643693e-01 -5.2111425813025991e-01 1.9426871642187142e+00 17 -2.4555731608117699e+00 6.3034509950719739e+00 -6.7474052127708477e+00 5 -5.2622847952600738e-01 6.6333495264194897e-01 -7.3638944753004559e-02 13 -8.2902159761750971e-02 -1.8154693098295965e-02 -1.7588960755143909e-01 2 -3.1547033848566997e-01 -2.9225831340716777e+00 -1.3102611125750512e+00 1 2.7109612254885977e+00 -3.6201808835192451e-01 3.0782343996496409e-01 27 -2.2318760687242349e+00 1.0309647811450557e+01 -3.6137215368153903e+00 29 -2.0246277637314947e+00 -5.9843044278271638e+00 -3.2160124293355415e-02 24 -1.8208924300115101e+00 9.5312229206385819e+00 -5.2831993407682569e+00 25 3.5479490574878976e+00 -2.8963008802866534e+00 3.8430963580027671e+00 26 -2.2582352589715415e+00 -6.8576589362093694e+00 8.8016209210122176e-01 ...
unittest/force-styles/tests/mol-pair-coul_table_cs.yaml 0 → 100644 +90 −0 Original line number Diff line number Diff line --- lammps_version: 30 Jun 2020 date_generated: Sat Jul 4 23:30:50 202 epsilon: 7.5e-14 prerequisites: ! | atom full pair coul/long/cs 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: coul/long/cs 8.0 pair_coeff: ! | * * extract: ! | cut_coul 0 natoms: 29 init_vdwl: 0 init_coul: 225.821984927182 init_stress: ! |- -2.2776002872387920e+01 -4.2843445060892144e+01 -3.8745910045204191e+01 4.4975604666991176e+00 -6.5239626917158073e+00 9.6798538936277261e+00 init_forces: ! |2 21 1.9010139374546140e+00 4.3700918575705749e+00 -8.9045246772155924e+00 22 1.8130389893932197e+00 -5.6895717719468109e-01 5.9170251138163241e+00 23 -4.1219057163709110e+00 -3.3952294892870643e+00 3.4829706538869281e+00 19 1.9898928048136799e+00 -7.2114741041146613e-01 5.5206067212306644e+00 18 3.7308648513934378e-01 4.7998475240184755e+00 -7.8831424743877498e+00 20 -2.9125943930242175e+00 -3.9866733639959562e+00 4.1251039402757286e+00 28 4.3292951667819661e+00 -4.2323289861951165e+00 3.5451101405172691e+00 4 -8.1190542927721293e-02 1.7944481364375271e-02 -2.4141697164347317e-01 10 -2.4288117742573254e-01 3.5327649733681488e-01 -2.3534738668125518e-01 11 -9.0103425397533343e-01 1.0275253991309032e+00 -5.6390304122279067e-01 12 2.8608399096895663e+00 -4.8238764233218034e-01 1.4290735701217634e+00 14 -1.0545128498854950e+00 3.5661725051377308e-01 -9.6049790201168772e-02 3 1.3693912783441474e-02 -8.3863356330130367e-02 1.5048470378482809e-02 6 1.4992651614805905e+00 -3.8833698799560543e+00 -2.5663649572287612e+00 7 -8.3231516072711939e-02 8.9143397615556630e-01 3.8205169008028514e+00 15 3.5432260495583207e-01 -2.0015553606085518e-01 -1.0109480237644504e+00 8 -1.5686366631393296e+00 4.5352715642557344e+00 2.3684550349437608e+00 9 1.6257233455813296e+00 -5.8113188133700371e+00 1.4164914543751972e+00 16 -7.3545473637919756e-01 -5.1158256913565281e-01 1.9199744063496966e+00 17 -2.4213440002817790e+00 6.1695917970415932e+00 -6.6398811746989592e+00 5 -5.4055674354796213e-01 6.6377107695211957e-01 -6.9685902773611863e-02 13 -7.3695793131976245e-02 -7.8950422015042782e-03 -1.7781288928031846e-01 2 -2.4233908598163445e-01 -2.8893784044690562e+00 -1.3219339644533672e+00 1 2.7149211806923170e+00 -3.8743497802108734e-01 3.1144505549549539e-01 27 -2.0210509729162647e+00 1.0033059252683850e+01 -3.6787223209610680e+00 29 -1.9216684483031334e+00 -5.8095961666872364e+00 1.1530046700271843e-01 24 -1.5674559620210051e+00 9.1625512049747879e+00 -5.0183357005659195e+00 25 3.0520911184285584e+00 -2.9340306406410352e+00 3.4109528052289395e+00 26 -2.0376317618100521e+00 -6.4756324257094553e+00 1.0099945406526687e+00 run_vdwl: 0 run_coul: 224.909818302574 run_stress: ! |- -2.4177576349316283e+01 -4.3228733392580892e+01 -3.8432577520012693e+01 3.8957326728955022e+00 -7.5417278054088150e+00 8.9949617227097534e+00 run_forces: ! |2 21 2.0416793090179399e+00 4.2100966874769554e+00 -9.0267434292525550e+00 22 2.1218434187009301e+00 -3.5563282842323618e-01 6.0768281458682374e+00 23 -4.5631294039057657e+00 -3.4638944653195418e+00 3.4347782049418702e+00 19 2.4118491926398073e+00 -3.6911096680866534e-01 5.7130541575361287e+00 18 -1.0336885854768851e-01 4.3012430638788466e+00 -7.6231268769287972e+00 20 -2.8493976508251588e+00 -3.8456595561733597e+00 3.6585403952094682e+00 28 4.6284376021796199e+00 -4.3315071182841525e+00 3.6242058547831020e+00 4 -7.1953067060459466e-02 1.5676084697299756e-02 -2.4547711901588759e-01 10 -2.4457479177725883e-01 3.4620207224278932e-01 -2.4227397403162149e-01 11 -8.9962116524957869e-01 1.0300992114479344e+00 -5.4674523429941102e-01 12 2.8517298816064591e+00 -4.6397562834027656e-01 1.4379843084410198e+00 14 -1.0565641874187421e+00 3.6536099838575520e-01 -8.7293368371138963e-02 3 1.2440966921168584e-02 -8.6206142726935317e-02 1.3270223332551373e-02 6 1.4614307359711127e+00 -3.8541223679724341e+00 -2.4608094196624259e+00 7 -4.3961773792208635e-02 8.7400059623591153e-01 3.7021849901178454e+00 15 3.6852708780886761e-01 -2.2242547713173680e-01 -1.0312034612887613e+00 8 -1.4843952836754974e+00 4.4911150894752812e+00 2.3473519271845915e+00 9 1.6148105833588493e+00 -5.8867818887848289e+00 1.5179768394453568e+00 16 -7.3889282749816854e-01 -5.2111541016751062e-01 1.9426872371346828e+00 17 -2.4555720459936921e+00 6.3034489524052004e+00 -6.7474030019115334e+00 5 -5.2622814503398063e-01 6.6333558751718114e-01 -7.3638766479759171e-02 13 -8.2901706156215435e-02 -1.8154307675481363e-02 -1.7588987813068491e-01 2 -3.1546989524848768e-01 -2.9225806870421827e+00 -1.3102607131313959e+00 1 2.7109595180212671e+00 -3.6201973358568518e-01 3.0782236692390208e-01 27 -2.2318758651787958e+00 1.0309647872525765e+01 -3.6137216473528730e+00 29 -2.0246234286839222e+00 -5.9843032307841364e+00 -3.2157586641189964e-02 24 -1.8208920817976899e+00 9.5312230970686578e+00 -5.2831989388209184e+00 25 3.5479448823917772e+00 -2.8963032231985988e+00 3.8430941119115216e+00 26 -2.2582310007744866e+00 -6.8576562809388175e+00 8.8016465248866882e-01 ...
unittest/force-styles/tests/mol-pair-coul_wolf_cs.yaml 0 → 100644 +85 −0 Original line number Diff line number Diff line --- lammps_version: 30 Jun 2020 date_generated: Sat Jul 4 23:30:50 202 epsilon: 5e-13 prerequisites: ! | atom full pair coul/wolf/cs pre_commands: ! "" post_commands: ! | pair_modify mix arithmetic input_file: in.fourmol pair_style: coul/wolf/cs 0.25 8.0 pair_coeff: ! | * * extract: ! "" natoms: 29 init_vdwl: 0 init_coul: -115.714526063965 init_stress: ! |- -2.3416595596547022e+01 -4.4252787696446617e+01 -4.0981314239288494e+01 5.0914497780301016e+00 -6.2469109919454260e+00 1.0436684921508713e+01 init_forces: ! |2 21 1.9112435015929843e+00 4.8417348779279648e+00 -9.3759522910471844e+00 22 1.7853319018737948e+00 -7.3560052485583416e-01 6.1914724533310954e+00 23 -4.1653937176448439e+00 -3.6136153156098403e+00 3.7414627253352979e+00 19 1.9223425539351890e+00 -1.0874851543897885e+00 5.9213880762768039e+00 18 5.6629318148661112e-01 5.5114612040011668e+00 -8.5038363934309587e+00 20 -2.9948854058759431e+00 -4.2795408610374466e+00 4.4740102272852482e+00 28 4.4993726667977505e+00 -4.6997287550738651e+00 3.7669799595142255e+00 4 -2.5219508114027962e-02 3.0310005669422588e-02 -2.9769471116771584e-01 10 -2.6059713457083850e-01 4.0374185429067017e-01 -2.6882099207553800e-01 11 -9.3452448349417994e-01 1.0981237521968457e+00 -6.2048553564897668e-01 12 3.0289826129999251e+00 -7.0584580029241906e-01 1.5673630633711033e+00 14 -1.1259273048329435e+00 4.2835889373256159e-01 -1.2316891451735634e-01 3 1.1434624090020194e-03 -8.8562782685420685e-02 3.0402679184736804e-02 6 1.7378140542159675e+00 -3.6599205595923792e+00 -3.0956269427019958e+00 7 -2.4818968181975862e-01 6.9671533016822651e-01 4.1506393779208679e+00 15 3.0417009463373074e-01 -1.4761756270165860e-01 -1.0573169450028361e+00 8 -1.6279293066001943e+00 4.2103874675005155e+00 2.7079618498011793e+00 9 1.7272355952635525e+00 -5.6447358806408108e+00 1.3872723339190312e+00 16 -7.8395162694868326e-01 -3.8508426817838448e-01 2.0787806339840498e+00 17 -2.4462793635450022e+00 6.0431697040872390e+00 -7.0212700907570342e+00 5 -4.8954268445042148e-01 7.0567113652284441e-01 -1.0180384209399529e-01 13 -1.1409078924532294e-01 4.6160430769510798e-02 -2.0281260582592886e-01 2 -1.4002378760474032e-01 -3.0237031006665815e+00 -1.4873582787723174e+00 1 2.5252309084172211e+00 -3.7481986034257825e-01 5.3263335788266863e-01 27 -2.3002585022461259e+00 1.0948934475155648e+01 -4.0945237842367632e+00 29 -1.7918917681043876e+00 -6.2865484492348012e+00 3.1996589863779817e-01 24 -1.6528925801185004e+00 1.0024300984753523e+01 -5.3938595359487440e+00 25 3.1365451436229903e+00 -3.3071655281598691e+00 3.5918668037720147e+00 26 -2.0441080320328044e+00 -6.9490957133144571e+00 1.1823314230112207e+00 run_vdwl: 0 run_coul: -116.71802082193 run_stress: ! |- -2.4835363775665854e+01 -4.4541474310543748e+01 -4.0539113771971820e+01 4.4719161213604117e+00 -7.2757660582635388e+00 9.6680948137112992e+00 run_forces: ! |2 21 2.0495665906126987e+00 4.6441160885790538e+00 -9.4697190095723265e+00 22 2.1031441705947640e+00 -5.0227727391775001e-01 6.3379615662525399e+00 23 -4.6112387473570271e+00 -3.6693454202882467e+00 3.6768950684426365e+00 19 2.3419751693240562e+00 -7.3442896062841045e-01 6.0993929162842093e+00 18 1.1361430692220097e-01 5.0270678285625703e+00 -8.2174116527091314e+00 20 -2.9518202542241632e+00 -4.1534867741629560e+00 3.9962590196433561e+00 28 4.8077085609858141e+00 -4.7963819555676261e+00 3.8416447791070776e+00 4 -1.5581725903996060e-02 2.7348972550788296e-02 -3.0157299144931854e-01 10 -2.6316758590971912e-01 3.9688997260182618e-01 -2.7650670411410727e-01 11 -9.3411998640142624e-01 1.1019023500184586e+00 -6.0367081301819114e-01 12 3.0199261242397877e+00 -6.8575414927573008e-01 1.5805474097616101e+00 14 -1.1276383894807320e+00 4.3647122449185954e-01 -1.1549649379142429e-01 3 7.8662307249288688e-05 -9.0782707866260720e-02 2.8647427052925105e-02 6 1.6933615277685805e+00 -3.6363966212223238e+00 -2.9943312397967108e+00 7 -2.0589965854398640e-01 6.8253754850272963e-01 4.0359888564617492e+00 15 3.1919482477018180e-01 -1.7075468040744196e-01 -1.0791965480316745e+00 8 -1.5353784477358678e+00 4.1710449220763124e+00 2.6914984183951272e+00 9 1.7088024044852790e+00 -5.7243484246895990e+00 1.4839287495158691e+00 16 -7.9425478786572790e-01 -3.9123456725839634e-01 2.1007508866438482e+00 17 -2.4727245471287915e+00 6.1784837273567002e+00 -7.1232353533540893e+00 5 -4.7638641996990144e-01 7.0484709221202535e-01 -1.0673581876119338e-01 13 -1.2328424351207645e-01 3.6130220893863113e-02 -2.0249629480781231e-01 2 -2.1644503540213622e-01 -3.0493980950234292e+00 -1.4761795027065561e+00 1 2.5264709462229580e+00 -3.5349624989409451e-01 5.2968707966332063e-01 27 -2.5160721548806420e+00 1.1212536958850635e+01 -4.0078254654596908e+00 29 -1.9020668987159577e+00 -6.4556907392026206e+00 1.5514945778221004e-01 24 -1.8961469671260887e+00 1.0361917724880996e+01 -5.6412693313741427e+00 25 3.6317176164293778e+00 -3.2477856843784463e+00 4.0176574036198609e+00 26 -2.2733350545047011e+00 -7.3197323277944895e+00 1.0396381803200354e+00 ...
unittest/force-styles/tests/mol-pair-lj_class2_coul_long_cs.yaml 0 → 100644 +97 −0 Original line number Diff line number Diff line --- lammps_version: 30 Jun 2020 date_generated: Sat Jul 4 23:30:50 202 epsilon: 5e-12 prerequisites: ! | atom full pair lj/class2/coul/long/cs 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/class2/coul/long/cs 8.0 pair_coeff: ! | 1 1 0.02 2.5 2 2 0.005 1.0 2 4 0.005 0.5 3 3 0.02 3.2 4 4 0.015 3.1 5 5 0.015 3.1 extract: ! | epsilon 2 sigma 2 cut_coul 0 natoms: 29 init_vdwl: 33.5760671322516 init_coul: 225.8219568135 init_stress: ! |2- 5.9211661199733754e+01 4.0166255607400700e+01 1.1428422450031262e+02 -1.8313083049461831e+01 -1.5970106554027541e+00 2.9609283406901994e+01 init_forces: ! |2 21 -1.0013136922928596e+00 1.0112879872570479e+00 5.6452106821672277e-01 22 -2.7314927058412235e+00 -1.6700847188936405e+00 -1.2132641431004902e+00 23 3.3192606474221202e+00 1.0710563269122413e+00 1.1503818769207037e+00 19 1.9902551221789888e+00 -7.2102967959993935e-01 5.5212104514530687e+00 18 3.5889644524878850e-01 4.7755569465148442e+00 -7.8622105689614044e+00 20 -2.9131464970841270e+00 -3.9872203561738178e+00 4.1251875402674258e+00 28 -3.0389983162164067e+00 -1.0653596341201383e+00 -1.4405040256236372e+00 4 -8.6150321432342614e-01 2.1648541584055755e-01 -7.9748943697964703e-01 10 1.7709036548316874e+01 -2.0756353787798002e+01 -6.3344810268946716e+00 11 -1.1210232252828651e+00 4.5868458420578578e-01 -1.4838449561067191e+00 12 4.0274756920482941e+00 2.6063355683180169e-02 1.0062811869210224e+00 14 -1.3854956341156304e+00 4.2491506334888102e-01 -9.6019876127219916e-01 3 -5.1991415817174573e+00 -1.5203289091750104e+01 -5.9044116252986187e+00 6 -2.5264579226151376e+01 2.6116860736438724e+01 2.8273839108669119e+01 7 1.2314296127540167e+00 -8.6226298913963788e+00 -4.6794394360712118e+01 15 3.4468673776077846e-01 6.4898050497435744e-01 -7.1535733090841336e-01 8 1.6863326708624335e+00 1.7590668983309199e+00 1.5499612973520499e+01 9 4.5421241652143056e+00 -2.6637115084286904e+00 1.4335414849634132e+01 16 1.3836279175309800e+01 -1.1205639591429479e+01 -3.4017911053497173e+01 17 -1.6294797492954412e+01 1.5780093287587114e+01 3.0498576486128208e+01 5 -7.9126914703692164e-01 2.4641722175428182e-01 1.0690020061436336e+00 13 7.3593477151817388e-01 -3.2875226824893355e-01 -1.9280623798722160e-01 2 5.9773597259356892e+00 2.2287097890085263e+00 -8.6410636485850087e+00 1 1.9726758954854766e+00 1.0652532925824104e+01 1.3504249256020776e+01 27 -7.3956339548580607e-02 5.6119573772282538e-01 -1.2614534707879488e-02 29 3.5044395390014174e+00 4.9935845947163410e-01 1.4320906963269642e+00 24 9.6214972835864179e-02 3.7637124287180207e-01 -2.6028447794679860e-01 25 -3.2435197434739900e+00 -1.9205339526991172e+00 -1.8821201595723773e+00 26 2.5878350941462602e+00 1.2909679967913916e+00 1.5325888479321323e+00 run_vdwl: 31.2381419059821 run_coul: 225.413015359955 run_stress: ! |2- 5.6896590400211338e+01 3.7173499334623791e+01 9.7159066081383997e+01 -1.6133877216977108e+01 -7.0920330109520702e-01 2.7432392749257392e+01 run_forces: ! |2 21 -1.2055699697911366e+00 8.4549221969877975e-01 8.7129949249208072e-01 22 -2.7625549392040325e+00 -1.6281309404052826e+00 -1.3611660445042866e+00 23 3.5523263081162351e+00 1.1896192797783363e+00 9.9529928056375150e-01 19 2.4111255289537885e+00 -3.9617439888299877e-01 5.7001772823780374e+00 18 -1.4169097234769584e-01 4.3050941439650519e+00 -7.5496084664927023e+00 20 -2.8437627769973974e+00 -3.8484943583890519e+00 3.6485507332946776e+00 28 -3.3090738320141488e+00 -9.4858344694546248e-01 -1.6430368537943576e+00 4 -8.2102836546169466e-01 2.0615417982373091e-01 -7.8499951575799864e-01 10 1.6897840978745428e+01 -1.9825758197202031e+01 -6.2807989313041137e+00 11 -1.1100054440836309e+00 5.2961582575432975e-01 -1.3863088481178798e+00 12 4.0138553914885282e+00 1.2103613576104934e-02 9.2258949797255330e-01 14 -1.3754926624971942e+00 4.1774647050779157e-01 -8.5891853484866398e-01 3 -5.1336172548799937e+00 -1.4242689973069051e+01 -5.5751679487439052e+00 6 -2.2730871263899576e+01 2.2808460851952216e+01 2.0636190788282317e+01 7 1.1874708636258040e+00 -7.1383197940716157e+00 -3.7141844715665570e+01 15 3.3410424028749808e-01 6.3248912722466388e-01 -7.2000185125721705e-01 8 4.3219908399699947e-01 2.9468231475212887e+00 1.4430737433643785e+01 9 4.3310879108096341e+00 -3.2580653053601236e+00 1.3255810727506868e+01 16 1.2178718278311147e+01 -1.0262106917227845e+01 -2.9695117655312050e+01 17 -1.4693442481679391e+01 1.4997012209851640e+01 2.6083838109112630e+01 5 -7.7390552835051585e-01 2.6338677944515620e-01 1.0379095660600777e+00 13 6.9654512587767936e-01 -3.0679610862897866e-01 -1.9611409737421698e-01 2 5.3854058046523328e+00 1.8452831155308445e+00 -7.8277784020314387e+00 1 2.3348566333130436e+00 1.0142044198151781e+01 1.2410308896131927e+01 27 9.8004112784295050e-02 3.1714728299075595e-01 1.6000877477690328e-01 29 3.5995454861777372e+00 6.2996761211928543e-01 1.4569251925779336e+00 24 5.8789709353680242e-01 -5.8674143230036202e-01 4.7932985747728679e-01 25 -4.2330688937209482e+00 -1.8106835808578736e+00 -2.7235211792428893e+00 26 3.0931015442504006e+00 2.1641043954489261e+00 1.6554074121764655e+00 ...
unittest/force-styles/tests/mol-pair-lj_class2_coul_table_cs.yaml 0 → 100644 +97 −0 File added.Preview size limit exceeded, changes collapsed. Show changes
