Loading unittest/force-styles/tests/mol-pair-lj_charmm_coul_long_soft.yaml 0 → 100644 +102 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Sat Aug 8 16:21:13 202 epsilon: 7.5e-14 prerequisites: ! | atom full pair lj/charmm/coul/long/soft 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/charmm/coul/long/soft 4.0 2.5 6.4 7.0 8.0 pair_coeff: ! | 1 1 0.02 2.5 0.64 2 2 0.005 1.0 0.64 2 4 0.005 0.5 0.64 3 3 0.02 3.2 0.64 4 4 0.015 3.1 0.64 5 5 0.015 3.1 0.64 extract: ! | lj14_1 2 lj14_2 2 lj14_3 2 lj14_4 2 lambda 2 implicit 0 cut_coul 0 natoms: 29 init_vdwl: 0.0870608994865688 init_coul: 26.4864428259304 init_stress: ! |- -9.1272913010153811e-01 -4.3887362745626044e+00 -3.1967462851505650e+00 1.5302397885103485e+00 -2.6618292754008194e-01 1.1864876982964698e+00 init_forces: ! |2 1 2.4616388624063362e-01 -1.5947862794907725e-01 2.4158041308618994e-01 2 1.2587373691239814e-01 -3.1086106971524302e-01 -3.9047323576019743e-01 3 -3.0916873457587156e-03 3.9271403557591400e-03 9.9651765169532485e-03 4 -2.3426637135086047e-02 -8.1547099824937227e-05 -4.5622030716267553e-02 5 -8.2707462633545364e-02 6.6423051063919034e-02 1.2920676385370332e-03 6 1.4499840598081187e-01 -4.4588145662847867e-01 -1.8014001026677143e-01 7 -2.3245247449394858e-02 8.6094351032624181e-02 3.3413715969444502e-01 8 -2.3952197666733896e-01 5.2904463738824992e-01 1.2080573263293189e-01 9 2.5060076718488522e-01 -6.7492899232646697e-01 4.2045820528378786e-01 10 -2.3681443555748527e-02 3.2832366908848915e-02 -4.4683735351083630e-02 11 -1.1855803416493231e-01 1.3616148552232207e-01 -8.0559996962475205e-02 12 4.1600093346841371e-01 -8.3284008209525917e-02 2.1993202884144883e-01 13 1.6047774922041250e-02 -1.6635865133262272e-02 -2.4824905693915541e-02 14 -1.4256250235939441e-01 4.6257423658248351e-02 -4.3301028466927204e-02 15 4.7738264597211276e-02 1.9463612376800794e-03 -1.3072823943357331e-01 16 -3.9283332520492528e-02 -1.1040249111579925e-01 5.6699221482865637e-02 17 -3.9061378852029111e-01 8.5797065656962368e-01 -7.0932578105426569e-01 18 8.5370699463348521e-03 4.8416531014014791e-01 -3.4873314462740362e-01 19 -2.1142785846284939e-02 -2.8987449428038259e-01 3.3660878877871475e-01 20 -6.3045884150468551e-02 -1.7977882907281684e-01 2.6665421255513883e-01 21 3.9356840262971697e-02 3.7050595844158568e-01 -4.8103365820912036e-01 22 -2.6958252833899450e-03 -1.2419152556966964e-01 2.9910542263083340e-01 23 -1.0100240076025478e-01 -1.8246987264743492e-01 2.5970364295545934e-01 24 -5.8836856393461763e-02 6.0639131792384215e-01 -3.1555178088372526e-01 25 3.3442866778699010e-04 -2.7759222484021373e-01 9.7548995160330526e-02 26 -2.0747586693553980e-02 -3.6446571556836688e-01 1.3298474329213145e-01 27 -1.7551531704171702e-01 6.6588106276847814e-01 -2.5211663664373374e-01 28 1.5473142633686865e-01 -3.3070958116386345e-01 1.7192605646732770e-01 29 7.9295234000756817e-02 -3.3696482169090269e-01 7.7692317052364929e-02 run_vdwl: 0.0865454802879452 run_coul: 26.3541935677558 run_stress: ! |- -9.5966819495319222e-01 -4.3941446226053111e+00 -3.1568771272196665e+00 1.5037730423097684e+00 -3.0350157968660951e-01 1.1569330698181230e+00 run_forces: ! |2 1 2.4521222884076485e-01 -1.6086055657684817e-01 2.3890727709466764e-01 2 1.1736624317717813e-01 -3.1162687225181640e-01 -3.8761965478873905e-01 3 -2.9397470178107211e-03 3.4449772999398404e-03 9.6382941374364185e-03 4 -2.1733581187266381e-02 9.5402025505375446e-05 -4.6004840657874191e-02 5 -8.1637509297970243e-02 6.6925993223235142e-02 8.5173732336092829e-04 6 1.4189875272902974e-01 -4.4079190202677654e-01 -1.7282627914331100e-01 7 -2.0301283658280156e-02 8.1257684149718595e-02 3.2277925765230681e-01 8 -2.3176063039570383e-01 5.2671226809675886e-01 1.2053172553853687e-01 9 2.4851502997934918e-01 -6.8279100017572170e-01 4.2797251478983028e-01 10 -2.4005564061921746e-02 3.2665494506592459e-02 -4.5205317615484117e-02 11 -1.1843268179239209e-01 1.3673113110807389e-01 -7.8855615918135114e-02 12 4.1597764291342687e-01 -8.1785317044642980e-02 2.1998758510599548e-01 13 1.4754826472231841e-02 -1.7373529526282367e-02 -2.4742116546111935e-02 14 -1.4296016288807473e-01 4.7016645219744843e-02 -4.1094711597367460e-02 15 4.9775572369939805e-02 -3.7100239286285905e-04 -1.3337003405538669e-01 16 -3.9452087906060015e-02 -1.1223938303599601e-01 5.6594394612351093e-02 17 -3.9249180413714146e-01 8.6969704042383988e-01 -7.1560967422273125e-01 18 -6.5582088091562969e-03 4.6994263270377179e-01 -3.2849093510825489e-01 19 2.9863411122556297e-03 -2.7345780466997288e-01 3.4516149872881963e-01 20 -7.0778225573514611e-02 -1.8121331357752646e-01 2.3808694552706999e-01 21 4.2611610529174039e-02 3.5416302876012218e-01 -4.7545752535460878e-01 22 1.1514478572165697e-02 -1.1066278566656357e-01 3.0020944221363216e-01 23 -1.1773373891969874e-01 -1.8142495094717720e-01 2.5204331681638553e-01 24 -6.8821583242620554e-02 6.0915382973282572e-01 -3.2115938333173072e-01 25 1.4339999292415251e-02 -2.7422591321865630e-01 1.1162318514453656e-01 26 -2.2422826391878561e-02 -3.6755245162965111e-01 1.2917485895331829e-01 27 -1.8396738355957404e-01 6.7144647923408374e-01 -2.4138764142052668e-01 28 1.6141740622512213e-01 -3.3248921877856086e-01 1.6748278322747401e-01 29 7.9626886626010862e-02 -3.4038660496515699e-01 7.0778912894540136e-02 ... unittest/force-styles/tests/mol-pair-lj_class2_coul_cut_soft.yaml 0 → 100644 +94 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Sat Aug 8 16:23:57 202 epsilon: 5e-12 prerequisites: ! | atom full pair lj/class2/coul/cut/soft pre_commands: ! "" post_commands: ! | pair_modify mix arithmetic input_file: in.fourmol pair_style: lj/class2/coul/cut/soft 4.0 2.5 6.0 8.0 pair_coeff: ! | 1 1 0.02 2.5 0.64 2 2 0.005 1.0 0.64 2 4 0.005 0.5 0.64 3 3 0.02 3.2 0.64 4 4 0.015 3.1 0.64 5 5 0.015 3.1 0.64 extract: ! | epsilon 2 sigma 2 lambda 2 cut_coul 0 natoms: 29 init_vdwl: -0.0279568869346605 init_coul: -16.9131718066612 init_stress: ! |- -1.2568075459723569e+00 -4.0978664443210082e+00 -5.7677732235218784e+00 7.9760147162786232e-01 -4.9732737933520765e-01 9.7164487925694876e-02 init_forces: ! |2 1 1.3592997896495729e-01 -1.2424537574516284e-01 2.8998619267758802e-01 2 2.4127989974844666e-01 -1.7365607699712368e-01 -5.0805967704212107e-01 3 -5.0671136353255819e-04 -4.9025301952775602e-03 7.1229022561792137e-03 4 2.8810568506803316e-03 -5.6924092084610009e-03 -5.1208526545922659e-02 5 -5.7773611865861038e-02 7.3378609119393812e-02 -9.2291313571032790e-03 6 1.6802489632881523e-01 -3.7224273267992691e-01 -1.3362702831201553e-01 7 -2.3317680550639208e-02 3.7659493108164147e-02 2.8895703703441755e-01 8 -2.2027968269268816e-01 4.4360430781128279e-01 6.0414491418214755e-02 9 2.7991714840469500e-01 -6.4364696184668180e-01 4.8967810516939242e-01 10 -2.6643559786171986e-02 2.9119971025175450e-02 -2.8635709761832509e-02 11 -1.2681897404839046e-01 1.4726619480583428e-01 -6.3314091887318139e-02 12 4.4886487644161299e-01 -1.1080124308648688e-01 1.9177998321882522e-01 13 -3.3898693529075673e-02 -2.1053466617435276e-02 5.6467046538395647e-03 14 -1.6296143302208443e-01 5.5901450877572777e-02 -3.0052266145009301e-02 15 3.0735564824038091e-02 5.1458090359104355e-03 -1.1967953299671341e-01 16 -6.1099906145121612e-02 -1.0907130648341337e-01 8.7688130251292962e-02 17 -4.2167495078495293e-01 8.8255771134776784e-01 -8.0787827442479343e-01 18 1.4968990753248204e-01 7.2329581634564599e-01 -4.9024394016091583e-01 19 -1.3173762545916162e-01 -4.5273532022170526e-01 2.4178725430191852e-01 20 -9.3059619093661838e-02 3.1056361615903649e-02 2.0114149246932414e-01 21 9.2324620627764878e-02 -1.8071935961239033e-01 -5.5815830628615526e-01 22 -9.0022474258754676e-02 1.5374286810874399e-01 3.1420022857285868e-01 23 -7.7401546300495269e-02 -1.8850066260860709e-01 3.2100032764793507e-01 24 -1.5822951352824235e-01 5.4306364536733065e-01 2.2687823332715684e-01 25 1.3211522022163691e-02 -2.4949105163178814e-01 1.0626911089774560e-01 26 9.6122265473982567e-03 -4.3095392559598722e-01 -1.2833943392968106e-01 27 -2.8153635630686236e-01 6.4443404010992456e-01 -3.0459961833196159e-01 28 1.6087710176599712e-01 -4.2329027587759382e-01 1.9390264301028309e-01 29 2.3361353867664425e-01 -2.7922358027060867e-01 2.0657270027457103e-01 run_vdwl: -0.0279409051337663 run_coul: -17.8524160178072 run_stress: ! |- -1.4291891053500811e+00 -4.7726937336417867e+00 -5.7887863563427944e+00 4.8239023891542065e-01 -4.2708193312429249e-01 3.1857255955017738e-01 run_forces: ! |2 1 1.3698045557692529e-01 -1.2653483822273043e-01 2.9204846991156019e-01 2 1.8899632255844270e-01 -2.7138082755827064e-01 -4.7308644826518781e-01 3 -5.4658571168653136e-04 -5.2433212171929255e-03 7.1525916086689310e-03 4 4.5093813701484742e-03 -5.6467411572141100e-03 -5.2414314790801469e-02 5 -5.7062361978861303e-02 7.3862111311376571e-02 -1.0864397490678114e-02 6 1.6405697733198579e-01 -3.6641315088054893e-01 -1.3406203920934517e-01 7 -2.0630213458580807e-02 3.0720287290657594e-02 2.8346481082220043e-01 8 -2.1052323546453777e-01 4.4082735810137930e-01 6.7289207681595853e-02 9 2.7654530198393618e-01 -6.5186716940524470e-01 4.9234424978060892e-01 10 -2.7286871885132555e-02 2.9149989879862042e-02 -3.0254912036148041e-02 11 -1.2705593446949909e-01 1.4860516951130073e-01 -6.2694459702265143e-02 12 4.5027781712835890e-01 -1.1004603422341599e-01 1.9604733869615679e-01 13 -3.5426864572901326e-02 -2.1365847533075039e-02 4.2996964539162956e-03 14 -1.6370959204290966e-01 5.7022288370350574e-02 -2.8945034317939218e-02 15 3.2369823106643429e-02 2.7196628107690191e-03 -1.2380653441133911e-01 16 -6.3417186454514385e-02 -1.0919492310531859e-01 8.1738272452588134e-02 17 -4.2181264882891739e-01 8.9448506895663094e-01 -8.0783672503109427e-01 18 1.4058089795576939e-01 7.1643723138047699e-01 -4.6383066879808843e-01 19 -1.1070418519442088e-01 -4.4039431386058453e-01 2.4858835314022704e-01 20 -1.0225717618341726e-01 2.7839100846041194e-02 1.7205514308984293e-01 21 9.4693223912728219e-02 -2.0663484146899153e-01 -5.4533175309275717e-01 22 -7.6376677283854139e-02 1.7209997110498060e-01 3.1141478757022478e-01 23 -9.2778477816302385e-02 -1.8428237909243911e-01 3.0991369137436953e-01 24 -1.6499083071028064e-01 5.3960511982550485e-01 2.2352204481494231e-01 25 2.5345593993470028e-02 -2.4336206855244683e-01 1.1694349525743708e-01 26 6.7425350744113426e-03 -4.3015751098937594e-01 -1.3335175295659357e-01 27 -2.9047808261004182e-01 6.4842554326535384e-01 -2.8849125540639670e-01 28 2.1009072477591795e-01 -3.2730215032810456e-01 1.5241918713982527e-01 29 2.3386786989712011e-01 -2.8197278505973034e-01 1.9572895571446983e-01 ... unittest/force-styles/tests/mol-pair-lj_class2_coul_long_soft.yaml 0 → 100644 +99 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Sat Aug 8 16:25:25 202 epsilon: 5e-12 prerequisites: ! | atom full pair lj/class2/coul/long/soft 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/class2/coul/long/soft 4.0 2.5 6.0 8.0 pair_coeff: ! | 1 1 0.02 2.5 0.64 2 2 0.005 1.0 0.64 2 4 0.005 0.5 0.64 3 3 0.02 3.2 0.64 4 4 0.015 3.1 0.64 5 5 0.015 3.1 0.64 extract: ! | epsilon 2 sigma 2 lambda 2 cut_coul 0 natoms: 29 init_vdwl: -0.0279568869346605 init_coul: 26.9521621832406 init_stress: ! |- -1.0979342688867924e+00 -4.5861640845557456e+00 -3.4258685036821017e+00 1.5698533700384376e+00 -3.0977826363822086e-01 1.2339097540506174e+00 init_forces: ! |2 1 2.4854455083769370e-01 -1.7645673067862744e-01 2.3144035934888740e-01 2 1.2071733182670989e-01 -3.1635427470669947e-01 -3.8601058170897934e-01 3 3.9690644393985362e-03 -8.0795595233144335e-03 3.8957282208275669e-03 4 -1.6383928356971070e-02 8.5405996746991755e-04 -4.0101456759030034e-02 5 -8.0124665845449292e-02 7.8217141483281932e-02 -6.8932905911379752e-03 6 1.4543881813680898e-01 -4.4794981200921186e-01 -1.8376415910369384e-01 7 -1.0353905564352577e-02 8.5384067126106439e-02 3.6994690621540194e-01 8 -2.2326370979706600e-01 5.2991941841045509e-01 1.2153025749799547e-01 9 2.5331756884916778e-01 -6.8939137006819040e-01 4.1775092128267149e-01 10 -2.6669741302926885e-02 3.4168045229501745e-02 -3.9073358860316112e-02 11 -1.1990359987471731e-01 1.4247109655639389e-01 -7.5395025419480316e-02 12 3.9604857002737098e-01 -8.4530031123850546e-02 2.2827286251388235e-01 13 1.0634469508568917e-02 -1.3485622285277917e-02 -2.5474018144612913e-02 14 -1.4128376939902654e-01 4.6738775954182757e-02 -3.8352490424791490e-02 15 4.8572882034172607e-02 -5.0576168661936741e-03 -1.3446651212334287e-01 16 -4.9128565063490434e-02 -9.9370652777369839e-02 6.0717721877563392e-02 17 -3.9961640506886942e-01 8.8097371011860670e-01 -7.5010088146431109e-01 18 1.0310656032279845e-02 4.9594998756095682e-01 -3.7847864401306447e-01 19 -1.2796991707713021e-02 -2.8742123400015113e-01 3.5388587368822871e-01 20 -7.3304884813828797e-02 -1.9239408831583721e-01 2.7978086996999058e-01 21 4.8503721479407069e-02 3.8164989857466419e-01 -5.1397368605741378e-01 22 4.8486699895596659e-03 -1.2449604861696668e-01 3.2035050216495248e-01 23 -1.1731254607650360e-01 -1.9384196948964297e-01 2.7105494102433980e-01 24 -6.4975367446142046e-02 6.3674181716477229e-01 -3.3158049872499690e-01 25 1.4602100392704764e-02 -2.8571022759229037e-01 1.1186561087328276e-01 26 -2.8807097995783609e-02 -3.8630367744224536e-01 1.3541587823280968e-01 27 -1.8097814888562413e-01 6.9820913337890733e-01 -2.6340710165001457e-01 28 1.7042543108693975e-01 -3.4356300367399606e-01 1.8420405608797991e-01 29 6.8969492557682449e-02 -3.5687123235543355e-01 7.6959216046372347e-02 run_vdwl: -0.0279418173888648 run_coul: 26.8201360341214 run_stress: ! |- -1.1474158179052636e+00 -4.5913254242436174e+00 -3.3846887285760752e+00 1.5415499440939435e+00 -3.4927879486424995e-01 1.2022024524829980e+00 run_forces: ! |2 1 2.4785371424044841e-01 -1.7744585501409318e-01 2.2908622448585458e-01 2 1.1208574586184081e-01 -3.1728948196584505e-01 -3.8331129955499721e-01 3 3.8672958174749885e-03 -8.4638290562189036e-03 3.6804944393340226e-03 4 -1.4908210107554554e-02 9.1263670694041396e-04 -4.0582807546513638e-02 5 -7.9010469883058737e-02 7.8655044199497925e-02 -7.3456373321684771e-03 6 1.4210275150117604e-01 -4.4262469999273130e-01 -1.7622693840330184e-01 7 -7.3671818618165526e-03 8.0461163251868140e-02 3.5812783086127464e-01 8 -2.1486667164805373e-01 5.2760625595983124e-01 1.2123697649482454e-01 9 2.5120326346302924e-01 -6.9738854073180823e-01 4.2544264553181460e-01 10 -2.6981423578011067e-02 3.3823491926006359e-02 -3.9727627882606691e-02 11 -1.1971285966868087e-01 1.4299991947654064e-01 -7.3606567838715942e-02 12 3.9616115191218104e-01 -8.2973575600471777e-02 2.2840969062553673e-01 13 9.2089010152039304e-03 -1.4357807115272092e-02 -2.5374002351636657e-02 14 -1.4164933289091716e-01 4.7606633868259293e-02 -3.6053447515452981e-02 15 5.0466515663197861e-02 -7.5407233516649854e-03 -1.3717507875786389e-01 16 -4.9282386378155150e-02 -1.0120792510703974e-01 6.0585078104901109e-02 17 -4.0162649553783158e-01 8.9288816584113617e-01 -7.5654097850534352e-01 18 -6.2166126605120312e-03 4.8017772312820972e-01 -3.5714456173358294e-01 19 1.2477034771840437e-02 -2.6997050692373975e-01 3.6280081675592402e-01 20 -8.0743209253462581e-02 -1.9332415162158362e-01 2.4973921501054613e-01 21 5.1979772871987143e-02 3.6464922171365610e-01 -5.0824928062082519e-01 22 1.9787748090259981e-02 -1.1037985730200084e-01 3.2157468867319638e-01 23 -1.3498574986299636e-01 -1.9274302053604020e-01 2.6311576355618921e-01 24 -7.5570051489166040e-02 6.3995557872087350e-01 -3.3757635738253905e-01 25 2.9520715443940637e-02 -2.8218957231969999e-01 1.2674950009258862e-01 26 -3.0757842125759015e-02 -3.8997146868550769e-01 1.3123703696619110e-01 27 -1.8994396856382390e-01 7.0415663122604488e-01 -2.5223088765765900e-01 28 1.7757264890985036e-01 -3.4548880985210345e-01 1.7971077337889108e-01 29 6.9335205947368736e-02 -3.6053264084304387e-01 6.9648738106139821e-02 ... unittest/force-styles/tests/mol-pair-lj_class2_soft.yaml 0 → 100644 +93 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Sat Aug 8 16:22:39 202 epsilon: 5e-14 prerequisites: ! | atom full pair lj/class2/soft pre_commands: ! "" post_commands: ! | pair_modify mix arithmetic input_file: in.fourmol pair_style: lj/class2/soft 4.0 2.5 8.0 pair_coeff: ! | 1 1 0.02 2.5 0.64 2 2 0.005 1.0 0.64 2 4 0.005 0.5 0.64 3 3 0.02 3.2 0.64 4 4 0.015 3.1 0.64 5 5 0.015 3.1 0.64 extract: ! | epsilon 2 sigma 2 lambda 2 natoms: 29 init_vdwl: -0.0279568869346605 init_coul: 0 init_stress: ! |- -2.3558296880624573e-02 -3.1200547290628957e-02 -1.9188671794609813e-02 3.4329076865322054e-03 4.7001698327135471e-03 3.7471627607295757e-03 init_forces: ! |2 1 2.9473075631550882e-03 -1.6255700663301358e-03 -5.2078154667030906e-04 2 4.0489030919855114e-05 -1.4269144053835934e-04 3.9025585349759400e-07 3 2.5758045073252263e-04 4.6086031362977455e-04 6.6773464139615278e-04 4 2.6422006456248031e-05 -8.0558332158881478e-05 -1.2300283965365647e-05 5 3.7611311413488783e-05 -8.4873441246067867e-05 -1.5530131125571422e-05 6 3.6095683860856084e-03 -1.7486968074908985e-03 -3.8972241885575814e-04 7 1.6446348563533234e-03 1.1579935219391674e-03 -7.5406936315700773e-04 8 -1.7878960179904802e-03 2.1084680204541484e-03 1.2022913387082842e-03 9 1.1463237890232251e-05 1.0167607479406362e-04 -2.8136850262040211e-05 10 -1.3840404917041078e-03 1.0799471876661610e-03 -1.5473762872850922e-03 11 -1.5156846998994986e-05 2.4510475528695519e-05 -6.4420831064977764e-05 12 -1.1633040841691961e-03 1.1503516490156528e-03 -3.8359142472219163e-04 13 -1.7021927298992298e-04 -4.4198928654632589e-05 4.6446059108627459e-05 14 -1.0907268128202476e-04 -1.5406433729280831e-06 1.4148437672412327e-04 15 -1.7099402826189602e-04 -5.1239208334626272e-05 -1.7925523292564315e-05 16 6.1081389200175066e-05 3.4753249449512503e-04 -6.8274711842839463e-04 17 -5.2609659924428840e-04 4.2588291959557925e-04 4.0287820827044176e-04 18 -2.1518617687082691e-03 -3.7262380141849833e-03 3.2399849104654496e-03 19 5.8594989715668837e-05 1.8209855098346695e-05 9.9027683554507213e-05 20 -8.9782508946392153e-05 -8.9301374525416910e-05 1.4413535313341869e-05 21 -9.0841708053557963e-04 1.0105630967097833e-03 9.8153414192552716e-04 22 7.2704098589308782e-05 4.9764660203691873e-05 4.6627089035048905e-05 23 -9.3407695705731599e-05 -2.5704944417954180e-05 -2.3730804039168847e-05 24 -9.4237055526872151e-04 -9.3190972590857942e-04 -1.8453045962420994e-03 25 2.2630691257975006e-05 -2.6796595925244310e-06 -5.4219388319802465e-05 26 -8.0393940672050156e-05 -4.8391396569057105e-05 -5.4841140734280125e-05 27 7.7740979900039434e-04 6.3935242647477069e-04 -4.2466184497333940e-04 28 8.3048734749811267e-05 3.1248528966866243e-05 3.0822826083793829e-05 29 -5.7532973042045847e-05 -2.7672412467805212e-06 -5.4275513300832731e-05 run_vdwl: -0.0279415055756731 run_coul: 0 run_stress: ! |- -2.3600292753029325e-02 -3.1234050931138665e-02 -1.9247707998720477e-02 3.4602601994415398e-03 4.7405330909736755e-03 3.7183453784611869e-03 run_forces: ! |2 1 2.9461191709398626e-03 -1.6186860870491483e-03 -5.1694945479188422e-04 2 3.7466792722222388e-05 -1.4468218886644094e-04 1.3966909511272580e-06 3 2.7812682065410350e-04 4.4590913552799971e-04 6.4297819899768952e-04 4 2.4050654370892218e-05 -8.0122099814915152e-05 -1.4106363870070515e-05 5 3.7711409385897576e-05 -8.6020820506596226e-05 -1.3836806910756170e-05 6 3.6161040572478685e-03 -1.7641009232103740e-03 -3.9803999549915939e-04 7 1.6483463512744548e-03 1.1735896532072284e-03 -7.4165852183726575e-04 8 -1.8112412873781628e-03 2.1293568387560796e-03 1.2020232557053414e-03 9 1.2165248590554398e-05 1.0314413172020949e-04 -2.9748405733251166e-05 10 -1.3878814217341794e-03 1.0879706557175700e-03 -1.5462313770384457e-03 11 -1.1037554785516019e-05 2.5021131368802229e-05 -6.3131363381438603e-05 12 -1.1725161490596422e-03 1.1384318353601138e-03 -3.8599172950790680e-04 13 -1.6975841674364453e-04 -4.6039739151595695e-05 4.7451253324091769e-05 14 -1.1134529086303964e-04 -4.8074818305833470e-06 1.3832458683156625e-04 15 -1.6952425285043099e-04 -4.2877320396484933e-05 -1.4773108759162220e-05 16 6.7683902185082333e-05 3.4097779564949937e-04 -6.7940593957424556e-04 17 -5.1814120369824670e-04 4.2027922253817785e-04 4.0213091794390996e-04 18 -2.1575585922524914e-03 -3.7329276272613015e-03 3.2518676518168339e-03 19 5.0502840332106572e-05 1.1303158602344533e-05 9.8730624731965594e-05 20 -7.9576904730036045e-05 -8.0665940949843258e-05 1.5122535874939930e-05 21 -9.1010799612846591e-04 1.0159537501040340e-03 9.8400919688341072e-04 22 7.0646668921940504e-05 4.8270837688354870e-05 4.5452488640379622e-05 23 -9.1426907720905685e-05 -2.4058421983277910e-05 -2.2344225963570847e-05 24 -9.4400600934426814e-04 -9.3196178272884574e-04 -1.8471362495367906e-03 25 2.5888590079299666e-05 1.0168705295242309e-06 -5.1182885649010081e-05 26 -8.3683807999153389e-05 -5.1555698330583508e-05 -5.7697602296658660e-05 27 7.7778199020865526e-04 6.3924465276693704e-04 -4.2417803977789494e-04 28 8.4537818527806631e-05 3.1881437318165007e-05 3.2032875559797422e-05 29 -5.9326520152563993e-05 -3.8449747750497481e-06 -5.5108207133542701e-05 ... unittest/force-styles/tests/mol-pair-lj_cut_coul_cut_soft.yaml 0 → 100644 +94 −0 File added.Preview size limit exceeded, changes collapsed. 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unittest/force-styles/tests/mol-pair-lj_charmm_coul_long_soft.yaml 0 → 100644 +102 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Sat Aug 8 16:21:13 202 epsilon: 7.5e-14 prerequisites: ! | atom full pair lj/charmm/coul/long/soft 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/charmm/coul/long/soft 4.0 2.5 6.4 7.0 8.0 pair_coeff: ! | 1 1 0.02 2.5 0.64 2 2 0.005 1.0 0.64 2 4 0.005 0.5 0.64 3 3 0.02 3.2 0.64 4 4 0.015 3.1 0.64 5 5 0.015 3.1 0.64 extract: ! | lj14_1 2 lj14_2 2 lj14_3 2 lj14_4 2 lambda 2 implicit 0 cut_coul 0 natoms: 29 init_vdwl: 0.0870608994865688 init_coul: 26.4864428259304 init_stress: ! |- -9.1272913010153811e-01 -4.3887362745626044e+00 -3.1967462851505650e+00 1.5302397885103485e+00 -2.6618292754008194e-01 1.1864876982964698e+00 init_forces: ! |2 1 2.4616388624063362e-01 -1.5947862794907725e-01 2.4158041308618994e-01 2 1.2587373691239814e-01 -3.1086106971524302e-01 -3.9047323576019743e-01 3 -3.0916873457587156e-03 3.9271403557591400e-03 9.9651765169532485e-03 4 -2.3426637135086047e-02 -8.1547099824937227e-05 -4.5622030716267553e-02 5 -8.2707462633545364e-02 6.6423051063919034e-02 1.2920676385370332e-03 6 1.4499840598081187e-01 -4.4588145662847867e-01 -1.8014001026677143e-01 7 -2.3245247449394858e-02 8.6094351032624181e-02 3.3413715969444502e-01 8 -2.3952197666733896e-01 5.2904463738824992e-01 1.2080573263293189e-01 9 2.5060076718488522e-01 -6.7492899232646697e-01 4.2045820528378786e-01 10 -2.3681443555748527e-02 3.2832366908848915e-02 -4.4683735351083630e-02 11 -1.1855803416493231e-01 1.3616148552232207e-01 -8.0559996962475205e-02 12 4.1600093346841371e-01 -8.3284008209525917e-02 2.1993202884144883e-01 13 1.6047774922041250e-02 -1.6635865133262272e-02 -2.4824905693915541e-02 14 -1.4256250235939441e-01 4.6257423658248351e-02 -4.3301028466927204e-02 15 4.7738264597211276e-02 1.9463612376800794e-03 -1.3072823943357331e-01 16 -3.9283332520492528e-02 -1.1040249111579925e-01 5.6699221482865637e-02 17 -3.9061378852029111e-01 8.5797065656962368e-01 -7.0932578105426569e-01 18 8.5370699463348521e-03 4.8416531014014791e-01 -3.4873314462740362e-01 19 -2.1142785846284939e-02 -2.8987449428038259e-01 3.3660878877871475e-01 20 -6.3045884150468551e-02 -1.7977882907281684e-01 2.6665421255513883e-01 21 3.9356840262971697e-02 3.7050595844158568e-01 -4.8103365820912036e-01 22 -2.6958252833899450e-03 -1.2419152556966964e-01 2.9910542263083340e-01 23 -1.0100240076025478e-01 -1.8246987264743492e-01 2.5970364295545934e-01 24 -5.8836856393461763e-02 6.0639131792384215e-01 -3.1555178088372526e-01 25 3.3442866778699010e-04 -2.7759222484021373e-01 9.7548995160330526e-02 26 -2.0747586693553980e-02 -3.6446571556836688e-01 1.3298474329213145e-01 27 -1.7551531704171702e-01 6.6588106276847814e-01 -2.5211663664373374e-01 28 1.5473142633686865e-01 -3.3070958116386345e-01 1.7192605646732770e-01 29 7.9295234000756817e-02 -3.3696482169090269e-01 7.7692317052364929e-02 run_vdwl: 0.0865454802879452 run_coul: 26.3541935677558 run_stress: ! |- -9.5966819495319222e-01 -4.3941446226053111e+00 -3.1568771272196665e+00 1.5037730423097684e+00 -3.0350157968660951e-01 1.1569330698181230e+00 run_forces: ! |2 1 2.4521222884076485e-01 -1.6086055657684817e-01 2.3890727709466764e-01 2 1.1736624317717813e-01 -3.1162687225181640e-01 -3.8761965478873905e-01 3 -2.9397470178107211e-03 3.4449772999398404e-03 9.6382941374364185e-03 4 -2.1733581187266381e-02 9.5402025505375446e-05 -4.6004840657874191e-02 5 -8.1637509297970243e-02 6.6925993223235142e-02 8.5173732336092829e-04 6 1.4189875272902974e-01 -4.4079190202677654e-01 -1.7282627914331100e-01 7 -2.0301283658280156e-02 8.1257684149718595e-02 3.2277925765230681e-01 8 -2.3176063039570383e-01 5.2671226809675886e-01 1.2053172553853687e-01 9 2.4851502997934918e-01 -6.8279100017572170e-01 4.2797251478983028e-01 10 -2.4005564061921746e-02 3.2665494506592459e-02 -4.5205317615484117e-02 11 -1.1843268179239209e-01 1.3673113110807389e-01 -7.8855615918135114e-02 12 4.1597764291342687e-01 -8.1785317044642980e-02 2.1998758510599548e-01 13 1.4754826472231841e-02 -1.7373529526282367e-02 -2.4742116546111935e-02 14 -1.4296016288807473e-01 4.7016645219744843e-02 -4.1094711597367460e-02 15 4.9775572369939805e-02 -3.7100239286285905e-04 -1.3337003405538669e-01 16 -3.9452087906060015e-02 -1.1223938303599601e-01 5.6594394612351093e-02 17 -3.9249180413714146e-01 8.6969704042383988e-01 -7.1560967422273125e-01 18 -6.5582088091562969e-03 4.6994263270377179e-01 -3.2849093510825489e-01 19 2.9863411122556297e-03 -2.7345780466997288e-01 3.4516149872881963e-01 20 -7.0778225573514611e-02 -1.8121331357752646e-01 2.3808694552706999e-01 21 4.2611610529174039e-02 3.5416302876012218e-01 -4.7545752535460878e-01 22 1.1514478572165697e-02 -1.1066278566656357e-01 3.0020944221363216e-01 23 -1.1773373891969874e-01 -1.8142495094717720e-01 2.5204331681638553e-01 24 -6.8821583242620554e-02 6.0915382973282572e-01 -3.2115938333173072e-01 25 1.4339999292415251e-02 -2.7422591321865630e-01 1.1162318514453656e-01 26 -2.2422826391878561e-02 -3.6755245162965111e-01 1.2917485895331829e-01 27 -1.8396738355957404e-01 6.7144647923408374e-01 -2.4138764142052668e-01 28 1.6141740622512213e-01 -3.3248921877856086e-01 1.6748278322747401e-01 29 7.9626886626010862e-02 -3.4038660496515699e-01 7.0778912894540136e-02 ...
unittest/force-styles/tests/mol-pair-lj_class2_coul_cut_soft.yaml 0 → 100644 +94 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Sat Aug 8 16:23:57 202 epsilon: 5e-12 prerequisites: ! | atom full pair lj/class2/coul/cut/soft pre_commands: ! "" post_commands: ! | pair_modify mix arithmetic input_file: in.fourmol pair_style: lj/class2/coul/cut/soft 4.0 2.5 6.0 8.0 pair_coeff: ! | 1 1 0.02 2.5 0.64 2 2 0.005 1.0 0.64 2 4 0.005 0.5 0.64 3 3 0.02 3.2 0.64 4 4 0.015 3.1 0.64 5 5 0.015 3.1 0.64 extract: ! | epsilon 2 sigma 2 lambda 2 cut_coul 0 natoms: 29 init_vdwl: -0.0279568869346605 init_coul: -16.9131718066612 init_stress: ! |- -1.2568075459723569e+00 -4.0978664443210082e+00 -5.7677732235218784e+00 7.9760147162786232e-01 -4.9732737933520765e-01 9.7164487925694876e-02 init_forces: ! |2 1 1.3592997896495729e-01 -1.2424537574516284e-01 2.8998619267758802e-01 2 2.4127989974844666e-01 -1.7365607699712368e-01 -5.0805967704212107e-01 3 -5.0671136353255819e-04 -4.9025301952775602e-03 7.1229022561792137e-03 4 2.8810568506803316e-03 -5.6924092084610009e-03 -5.1208526545922659e-02 5 -5.7773611865861038e-02 7.3378609119393812e-02 -9.2291313571032790e-03 6 1.6802489632881523e-01 -3.7224273267992691e-01 -1.3362702831201553e-01 7 -2.3317680550639208e-02 3.7659493108164147e-02 2.8895703703441755e-01 8 -2.2027968269268816e-01 4.4360430781128279e-01 6.0414491418214755e-02 9 2.7991714840469500e-01 -6.4364696184668180e-01 4.8967810516939242e-01 10 -2.6643559786171986e-02 2.9119971025175450e-02 -2.8635709761832509e-02 11 -1.2681897404839046e-01 1.4726619480583428e-01 -6.3314091887318139e-02 12 4.4886487644161299e-01 -1.1080124308648688e-01 1.9177998321882522e-01 13 -3.3898693529075673e-02 -2.1053466617435276e-02 5.6467046538395647e-03 14 -1.6296143302208443e-01 5.5901450877572777e-02 -3.0052266145009301e-02 15 3.0735564824038091e-02 5.1458090359104355e-03 -1.1967953299671341e-01 16 -6.1099906145121612e-02 -1.0907130648341337e-01 8.7688130251292962e-02 17 -4.2167495078495293e-01 8.8255771134776784e-01 -8.0787827442479343e-01 18 1.4968990753248204e-01 7.2329581634564599e-01 -4.9024394016091583e-01 19 -1.3173762545916162e-01 -4.5273532022170526e-01 2.4178725430191852e-01 20 -9.3059619093661838e-02 3.1056361615903649e-02 2.0114149246932414e-01 21 9.2324620627764878e-02 -1.8071935961239033e-01 -5.5815830628615526e-01 22 -9.0022474258754676e-02 1.5374286810874399e-01 3.1420022857285868e-01 23 -7.7401546300495269e-02 -1.8850066260860709e-01 3.2100032764793507e-01 24 -1.5822951352824235e-01 5.4306364536733065e-01 2.2687823332715684e-01 25 1.3211522022163691e-02 -2.4949105163178814e-01 1.0626911089774560e-01 26 9.6122265473982567e-03 -4.3095392559598722e-01 -1.2833943392968106e-01 27 -2.8153635630686236e-01 6.4443404010992456e-01 -3.0459961833196159e-01 28 1.6087710176599712e-01 -4.2329027587759382e-01 1.9390264301028309e-01 29 2.3361353867664425e-01 -2.7922358027060867e-01 2.0657270027457103e-01 run_vdwl: -0.0279409051337663 run_coul: -17.8524160178072 run_stress: ! |- -1.4291891053500811e+00 -4.7726937336417867e+00 -5.7887863563427944e+00 4.8239023891542065e-01 -4.2708193312429249e-01 3.1857255955017738e-01 run_forces: ! |2 1 1.3698045557692529e-01 -1.2653483822273043e-01 2.9204846991156019e-01 2 1.8899632255844270e-01 -2.7138082755827064e-01 -4.7308644826518781e-01 3 -5.4658571168653136e-04 -5.2433212171929255e-03 7.1525916086689310e-03 4 4.5093813701484742e-03 -5.6467411572141100e-03 -5.2414314790801469e-02 5 -5.7062361978861303e-02 7.3862111311376571e-02 -1.0864397490678114e-02 6 1.6405697733198579e-01 -3.6641315088054893e-01 -1.3406203920934517e-01 7 -2.0630213458580807e-02 3.0720287290657594e-02 2.8346481082220043e-01 8 -2.1052323546453777e-01 4.4082735810137930e-01 6.7289207681595853e-02 9 2.7654530198393618e-01 -6.5186716940524470e-01 4.9234424978060892e-01 10 -2.7286871885132555e-02 2.9149989879862042e-02 -3.0254912036148041e-02 11 -1.2705593446949909e-01 1.4860516951130073e-01 -6.2694459702265143e-02 12 4.5027781712835890e-01 -1.1004603422341599e-01 1.9604733869615679e-01 13 -3.5426864572901326e-02 -2.1365847533075039e-02 4.2996964539162956e-03 14 -1.6370959204290966e-01 5.7022288370350574e-02 -2.8945034317939218e-02 15 3.2369823106643429e-02 2.7196628107690191e-03 -1.2380653441133911e-01 16 -6.3417186454514385e-02 -1.0919492310531859e-01 8.1738272452588134e-02 17 -4.2181264882891739e-01 8.9448506895663094e-01 -8.0783672503109427e-01 18 1.4058089795576939e-01 7.1643723138047699e-01 -4.6383066879808843e-01 19 -1.1070418519442088e-01 -4.4039431386058453e-01 2.4858835314022704e-01 20 -1.0225717618341726e-01 2.7839100846041194e-02 1.7205514308984293e-01 21 9.4693223912728219e-02 -2.0663484146899153e-01 -5.4533175309275717e-01 22 -7.6376677283854139e-02 1.7209997110498060e-01 3.1141478757022478e-01 23 -9.2778477816302385e-02 -1.8428237909243911e-01 3.0991369137436953e-01 24 -1.6499083071028064e-01 5.3960511982550485e-01 2.2352204481494231e-01 25 2.5345593993470028e-02 -2.4336206855244683e-01 1.1694349525743708e-01 26 6.7425350744113426e-03 -4.3015751098937594e-01 -1.3335175295659357e-01 27 -2.9047808261004182e-01 6.4842554326535384e-01 -2.8849125540639670e-01 28 2.1009072477591795e-01 -3.2730215032810456e-01 1.5241918713982527e-01 29 2.3386786989712011e-01 -2.8197278505973034e-01 1.9572895571446983e-01 ...
unittest/force-styles/tests/mol-pair-lj_class2_coul_long_soft.yaml 0 → 100644 +99 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Sat Aug 8 16:25:25 202 epsilon: 5e-12 prerequisites: ! | atom full pair lj/class2/coul/long/soft 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/class2/coul/long/soft 4.0 2.5 6.0 8.0 pair_coeff: ! | 1 1 0.02 2.5 0.64 2 2 0.005 1.0 0.64 2 4 0.005 0.5 0.64 3 3 0.02 3.2 0.64 4 4 0.015 3.1 0.64 5 5 0.015 3.1 0.64 extract: ! | epsilon 2 sigma 2 lambda 2 cut_coul 0 natoms: 29 init_vdwl: -0.0279568869346605 init_coul: 26.9521621832406 init_stress: ! |- -1.0979342688867924e+00 -4.5861640845557456e+00 -3.4258685036821017e+00 1.5698533700384376e+00 -3.0977826363822086e-01 1.2339097540506174e+00 init_forces: ! |2 1 2.4854455083769370e-01 -1.7645673067862744e-01 2.3144035934888740e-01 2 1.2071733182670989e-01 -3.1635427470669947e-01 -3.8601058170897934e-01 3 3.9690644393985362e-03 -8.0795595233144335e-03 3.8957282208275669e-03 4 -1.6383928356971070e-02 8.5405996746991755e-04 -4.0101456759030034e-02 5 -8.0124665845449292e-02 7.8217141483281932e-02 -6.8932905911379752e-03 6 1.4543881813680898e-01 -4.4794981200921186e-01 -1.8376415910369384e-01 7 -1.0353905564352577e-02 8.5384067126106439e-02 3.6994690621540194e-01 8 -2.2326370979706600e-01 5.2991941841045509e-01 1.2153025749799547e-01 9 2.5331756884916778e-01 -6.8939137006819040e-01 4.1775092128267149e-01 10 -2.6669741302926885e-02 3.4168045229501745e-02 -3.9073358860316112e-02 11 -1.1990359987471731e-01 1.4247109655639389e-01 -7.5395025419480316e-02 12 3.9604857002737098e-01 -8.4530031123850546e-02 2.2827286251388235e-01 13 1.0634469508568917e-02 -1.3485622285277917e-02 -2.5474018144612913e-02 14 -1.4128376939902654e-01 4.6738775954182757e-02 -3.8352490424791490e-02 15 4.8572882034172607e-02 -5.0576168661936741e-03 -1.3446651212334287e-01 16 -4.9128565063490434e-02 -9.9370652777369839e-02 6.0717721877563392e-02 17 -3.9961640506886942e-01 8.8097371011860670e-01 -7.5010088146431109e-01 18 1.0310656032279845e-02 4.9594998756095682e-01 -3.7847864401306447e-01 19 -1.2796991707713021e-02 -2.8742123400015113e-01 3.5388587368822871e-01 20 -7.3304884813828797e-02 -1.9239408831583721e-01 2.7978086996999058e-01 21 4.8503721479407069e-02 3.8164989857466419e-01 -5.1397368605741378e-01 22 4.8486699895596659e-03 -1.2449604861696668e-01 3.2035050216495248e-01 23 -1.1731254607650360e-01 -1.9384196948964297e-01 2.7105494102433980e-01 24 -6.4975367446142046e-02 6.3674181716477229e-01 -3.3158049872499690e-01 25 1.4602100392704764e-02 -2.8571022759229037e-01 1.1186561087328276e-01 26 -2.8807097995783609e-02 -3.8630367744224536e-01 1.3541587823280968e-01 27 -1.8097814888562413e-01 6.9820913337890733e-01 -2.6340710165001457e-01 28 1.7042543108693975e-01 -3.4356300367399606e-01 1.8420405608797991e-01 29 6.8969492557682449e-02 -3.5687123235543355e-01 7.6959216046372347e-02 run_vdwl: -0.0279418173888648 run_coul: 26.8201360341214 run_stress: ! |- -1.1474158179052636e+00 -4.5913254242436174e+00 -3.3846887285760752e+00 1.5415499440939435e+00 -3.4927879486424995e-01 1.2022024524829980e+00 run_forces: ! |2 1 2.4785371424044841e-01 -1.7744585501409318e-01 2.2908622448585458e-01 2 1.1208574586184081e-01 -3.1728948196584505e-01 -3.8331129955499721e-01 3 3.8672958174749885e-03 -8.4638290562189036e-03 3.6804944393340226e-03 4 -1.4908210107554554e-02 9.1263670694041396e-04 -4.0582807546513638e-02 5 -7.9010469883058737e-02 7.8655044199497925e-02 -7.3456373321684771e-03 6 1.4210275150117604e-01 -4.4262469999273130e-01 -1.7622693840330184e-01 7 -7.3671818618165526e-03 8.0461163251868140e-02 3.5812783086127464e-01 8 -2.1486667164805373e-01 5.2760625595983124e-01 1.2123697649482454e-01 9 2.5120326346302924e-01 -6.9738854073180823e-01 4.2544264553181460e-01 10 -2.6981423578011067e-02 3.3823491926006359e-02 -3.9727627882606691e-02 11 -1.1971285966868087e-01 1.4299991947654064e-01 -7.3606567838715942e-02 12 3.9616115191218104e-01 -8.2973575600471777e-02 2.2840969062553673e-01 13 9.2089010152039304e-03 -1.4357807115272092e-02 -2.5374002351636657e-02 14 -1.4164933289091716e-01 4.7606633868259293e-02 -3.6053447515452981e-02 15 5.0466515663197861e-02 -7.5407233516649854e-03 -1.3717507875786389e-01 16 -4.9282386378155150e-02 -1.0120792510703974e-01 6.0585078104901109e-02 17 -4.0162649553783158e-01 8.9288816584113617e-01 -7.5654097850534352e-01 18 -6.2166126605120312e-03 4.8017772312820972e-01 -3.5714456173358294e-01 19 1.2477034771840437e-02 -2.6997050692373975e-01 3.6280081675592402e-01 20 -8.0743209253462581e-02 -1.9332415162158362e-01 2.4973921501054613e-01 21 5.1979772871987143e-02 3.6464922171365610e-01 -5.0824928062082519e-01 22 1.9787748090259981e-02 -1.1037985730200084e-01 3.2157468867319638e-01 23 -1.3498574986299636e-01 -1.9274302053604020e-01 2.6311576355618921e-01 24 -7.5570051489166040e-02 6.3995557872087350e-01 -3.3757635738253905e-01 25 2.9520715443940637e-02 -2.8218957231969999e-01 1.2674950009258862e-01 26 -3.0757842125759015e-02 -3.8997146868550769e-01 1.3123703696619110e-01 27 -1.8994396856382390e-01 7.0415663122604488e-01 -2.5223088765765900e-01 28 1.7757264890985036e-01 -3.4548880985210345e-01 1.7971077337889108e-01 29 6.9335205947368736e-02 -3.6053264084304387e-01 6.9648738106139821e-02 ...
unittest/force-styles/tests/mol-pair-lj_class2_soft.yaml 0 → 100644 +93 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Sat Aug 8 16:22:39 202 epsilon: 5e-14 prerequisites: ! | atom full pair lj/class2/soft pre_commands: ! "" post_commands: ! | pair_modify mix arithmetic input_file: in.fourmol pair_style: lj/class2/soft 4.0 2.5 8.0 pair_coeff: ! | 1 1 0.02 2.5 0.64 2 2 0.005 1.0 0.64 2 4 0.005 0.5 0.64 3 3 0.02 3.2 0.64 4 4 0.015 3.1 0.64 5 5 0.015 3.1 0.64 extract: ! | epsilon 2 sigma 2 lambda 2 natoms: 29 init_vdwl: -0.0279568869346605 init_coul: 0 init_stress: ! |- -2.3558296880624573e-02 -3.1200547290628957e-02 -1.9188671794609813e-02 3.4329076865322054e-03 4.7001698327135471e-03 3.7471627607295757e-03 init_forces: ! |2 1 2.9473075631550882e-03 -1.6255700663301358e-03 -5.2078154667030906e-04 2 4.0489030919855114e-05 -1.4269144053835934e-04 3.9025585349759400e-07 3 2.5758045073252263e-04 4.6086031362977455e-04 6.6773464139615278e-04 4 2.6422006456248031e-05 -8.0558332158881478e-05 -1.2300283965365647e-05 5 3.7611311413488783e-05 -8.4873441246067867e-05 -1.5530131125571422e-05 6 3.6095683860856084e-03 -1.7486968074908985e-03 -3.8972241885575814e-04 7 1.6446348563533234e-03 1.1579935219391674e-03 -7.5406936315700773e-04 8 -1.7878960179904802e-03 2.1084680204541484e-03 1.2022913387082842e-03 9 1.1463237890232251e-05 1.0167607479406362e-04 -2.8136850262040211e-05 10 -1.3840404917041078e-03 1.0799471876661610e-03 -1.5473762872850922e-03 11 -1.5156846998994986e-05 2.4510475528695519e-05 -6.4420831064977764e-05 12 -1.1633040841691961e-03 1.1503516490156528e-03 -3.8359142472219163e-04 13 -1.7021927298992298e-04 -4.4198928654632589e-05 4.6446059108627459e-05 14 -1.0907268128202476e-04 -1.5406433729280831e-06 1.4148437672412327e-04 15 -1.7099402826189602e-04 -5.1239208334626272e-05 -1.7925523292564315e-05 16 6.1081389200175066e-05 3.4753249449512503e-04 -6.8274711842839463e-04 17 -5.2609659924428840e-04 4.2588291959557925e-04 4.0287820827044176e-04 18 -2.1518617687082691e-03 -3.7262380141849833e-03 3.2399849104654496e-03 19 5.8594989715668837e-05 1.8209855098346695e-05 9.9027683554507213e-05 20 -8.9782508946392153e-05 -8.9301374525416910e-05 1.4413535313341869e-05 21 -9.0841708053557963e-04 1.0105630967097833e-03 9.8153414192552716e-04 22 7.2704098589308782e-05 4.9764660203691873e-05 4.6627089035048905e-05 23 -9.3407695705731599e-05 -2.5704944417954180e-05 -2.3730804039168847e-05 24 -9.4237055526872151e-04 -9.3190972590857942e-04 -1.8453045962420994e-03 25 2.2630691257975006e-05 -2.6796595925244310e-06 -5.4219388319802465e-05 26 -8.0393940672050156e-05 -4.8391396569057105e-05 -5.4841140734280125e-05 27 7.7740979900039434e-04 6.3935242647477069e-04 -4.2466184497333940e-04 28 8.3048734749811267e-05 3.1248528966866243e-05 3.0822826083793829e-05 29 -5.7532973042045847e-05 -2.7672412467805212e-06 -5.4275513300832731e-05 run_vdwl: -0.0279415055756731 run_coul: 0 run_stress: ! |- -2.3600292753029325e-02 -3.1234050931138665e-02 -1.9247707998720477e-02 3.4602601994415398e-03 4.7405330909736755e-03 3.7183453784611869e-03 run_forces: ! |2 1 2.9461191709398626e-03 -1.6186860870491483e-03 -5.1694945479188422e-04 2 3.7466792722222388e-05 -1.4468218886644094e-04 1.3966909511272580e-06 3 2.7812682065410350e-04 4.4590913552799971e-04 6.4297819899768952e-04 4 2.4050654370892218e-05 -8.0122099814915152e-05 -1.4106363870070515e-05 5 3.7711409385897576e-05 -8.6020820506596226e-05 -1.3836806910756170e-05 6 3.6161040572478685e-03 -1.7641009232103740e-03 -3.9803999549915939e-04 7 1.6483463512744548e-03 1.1735896532072284e-03 -7.4165852183726575e-04 8 -1.8112412873781628e-03 2.1293568387560796e-03 1.2020232557053414e-03 9 1.2165248590554398e-05 1.0314413172020949e-04 -2.9748405733251166e-05 10 -1.3878814217341794e-03 1.0879706557175700e-03 -1.5462313770384457e-03 11 -1.1037554785516019e-05 2.5021131368802229e-05 -6.3131363381438603e-05 12 -1.1725161490596422e-03 1.1384318353601138e-03 -3.8599172950790680e-04 13 -1.6975841674364453e-04 -4.6039739151595695e-05 4.7451253324091769e-05 14 -1.1134529086303964e-04 -4.8074818305833470e-06 1.3832458683156625e-04 15 -1.6952425285043099e-04 -4.2877320396484933e-05 -1.4773108759162220e-05 16 6.7683902185082333e-05 3.4097779564949937e-04 -6.7940593957424556e-04 17 -5.1814120369824670e-04 4.2027922253817785e-04 4.0213091794390996e-04 18 -2.1575585922524914e-03 -3.7329276272613015e-03 3.2518676518168339e-03 19 5.0502840332106572e-05 1.1303158602344533e-05 9.8730624731965594e-05 20 -7.9576904730036045e-05 -8.0665940949843258e-05 1.5122535874939930e-05 21 -9.1010799612846591e-04 1.0159537501040340e-03 9.8400919688341072e-04 22 7.0646668921940504e-05 4.8270837688354870e-05 4.5452488640379622e-05 23 -9.1426907720905685e-05 -2.4058421983277910e-05 -2.2344225963570847e-05 24 -9.4400600934426814e-04 -9.3196178272884574e-04 -1.8471362495367906e-03 25 2.5888590079299666e-05 1.0168705295242309e-06 -5.1182885649010081e-05 26 -8.3683807999153389e-05 -5.1555698330583508e-05 -5.7697602296658660e-05 27 7.7778199020865526e-04 6.3924465276693704e-04 -4.2417803977789494e-04 28 8.4537818527806631e-05 3.1881437318165007e-05 3.2032875559797422e-05 29 -5.9326520152563993e-05 -3.8449747750497481e-06 -5.5108207133542701e-05 ...
unittest/force-styles/tests/mol-pair-lj_cut_coul_cut_soft.yaml 0 → 100644 +94 −0 File added.Preview size limit exceeded, changes collapsed. Show changes
