Loading unittest/force-styles/tests/fix-timestep-nph.yaml 0 → 100644 +76 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Sat Aug 8 22:49:00 202 epsilon: 2e-13 prerequisites: ! | atom full pair lj/cut bond harmonic angle harmonic fix npt pre_commands: ! "" post_commands: ! | fix move solute nph aniso 1.0 1.0 100.0 ptemp 100.0 input_file: in.fourmol natoms: 29 run_pos: ! |2 1 -3.3823788788964571e-01 2.5923184268725246e+00 -1.3326165453435834e-01 2 2.6302343361083658e-01 3.0813010897449002e+00 -8.7506015086293765e-01 3 -7.8679406499634030e-01 1.2879238896903091e+00 -6.2985962074376367e-01 4 -1.6983508689208335e+00 1.5485507120553619e+00 -1.3090740335237649e+00 5 -9.9822362610628446e-01 9.7059178327208873e-01 4.8133283579378805e-01 6 2.0731578997600852e-01 2.9369199533756873e-01 -1.2989983940484056e+00 7 2.9732049856721066e-01 -1.3670824228683820e-02 -2.6798109247446122e+00 8 1.1613836783107718e+00 -4.9915436629927434e-01 -6.4740468605744717e-01 9 1.3752093886077708e+00 -2.5633130263037884e-01 3.5143116828591303e-01 10 2.0697172771365651e+00 -1.5053090112620575e+00 -1.0148318472702567e+00 11 1.8004691326464890e+00 -2.0605734926844761e+00 -1.9974723951257767e+00 12 3.0648420576766995e+00 -5.0172220725141692e-01 -1.7110756166390724e+00 13 4.1495796235373703e+00 -9.1890162476539494e-01 -1.7291687382938923e+00 14 2.6507260113874676e+00 -4.2628071570110926e-01 -2.8369139400053305e+00 15 3.0272474889497811e+00 5.8223252223821920e-01 -1.2904683582655618e+00 16 2.7163153811267016e+00 -2.4945709263372340e+00 3.7301408873007702e-02 17 2.2470275508683653e+00 -2.1652158128376060e+00 1.3371864141063039e+00 18 2.1640193458234744e+00 3.1415905844613432e+00 -3.7647850584300668e+00 19 1.5372038198236488e+00 2.7405645597509940e+00 -4.5580715669238208e+00 20 2.8137560989809263e+00 3.8328857187362351e+00 -4.2226177654158983e+00 21 5.0386056327335638e+00 -4.2248976159905514e+00 -3.8792153227350212e+00 22 4.4801937422603775e+00 -4.3602313602800971e+00 -4.7944325776618140e+00 23 5.9016643248442691e+00 -3.7068695953262285e+00 -4.1618030039231240e+00 24 2.0912528066779519e+00 3.2808599954428237e+00 3.4731709976312999e+00 25 1.2930745176052829e+00 3.4093626421312360e+00 2.7721860251521679e+00 26 2.6233197897187619e+00 4.1742416849882025e+00 3.5360039301778361e+00 27 -2.0937405892170871e+00 -4.5162291869933497e+00 2.3391434707562553e+00 28 -2.9030522490503463e+00 -4.1684036478723572e+00 1.7670967961731758e+00 29 -1.4181475545948583e+00 -3.7307185494882242e+00 2.5104492266458731e+00 run_vel: ! |2 1 7.6552978325422376e-03 1.3076489309275666e-02 1.8316886082096501e-03 2 1.8765493058335479e-03 2.5664477233208706e-03 2.8827990753228908e-03 3 -6.5726816843631325e-03 -9.4323937693399414e-03 -2.2726937611917825e-03 4 -1.6392390403908868e-03 -6.6436839661731832e-03 1.1211678333867229e-03 5 -1.0089654230823031e-02 -8.6227244697549988e-03 -6.6698386413844334e-03 6 -3.1529675630270641e-02 3.7024414774451793e-02 2.3909533269759094e-02 7 3.1546740530246747e-04 -7.1592150533678102e-03 -3.6173161827870934e-02 8 6.3844052737621259e-03 -2.2499613267275794e-03 2.9451013000479337e-02 9 -4.9876620465498490e-04 1.4788058123885288e-03 5.5386038487523302e-03 10 2.4584867193740281e-02 -2.3830647209742362e-02 -1.2873698126015895e-02 11 -3.7919318112192976e-03 -2.0243067296360231e-03 1.1952291964160064e-03 12 1.6112660567224948e-03 -5.9295562377516178e-04 -3.2384913627617816e-03 13 7.2622355945011375e-04 6.3326668999772479e-03 -4.8399745876515023e-04 14 4.5037314182365847e-03 -5.6183749017213692e-03 4.8640494736633074e-04 15 -1.7352231712901985e-03 -7.7381606317882302e-03 4.7012847598743614e-03 16 1.2717782728966297e-02 -8.6068852882424853e-03 -3.1455263169021030e-02 17 -8.8795602858615860e-03 6.9627271205520719e-03 2.5474712226099247e-02 18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04 19 -6.9919768291957119e-04 -3.6060777270430031e-03 4.2833405289822791e-03 20 4.7777805013736515e-03 5.1003745845520452e-03 1.8002873923729241e-03 21 -9.5568188553430398e-04 1.6594630943762931e-04 -1.8199788009966615e-04 22 -3.3137518957653462e-03 -2.8683968287936054e-03 3.6384389958326871e-03 23 2.4209481134686401e-04 -4.5457709985051130e-03 2.7663581642115042e-03 24 2.5447450568861086e-04 4.8412447786110117e-04 -4.8021914527341357e-04 25 4.3722771097312743e-03 -4.5184411669545515e-03 2.5200952006556795e-03 26 -1.9250110555001179e-03 -3.0342169883610837e-03 3.5062814567984532e-03 27 -2.6510179146429716e-04 3.6306203629019116e-04 -5.6235585400647747e-04 28 -2.3068708109787484e-04 -8.5663070212203200e-04 2.1302563179109169e-03 29 -2.5054744388303732e-03 -1.6773997805290820e-04 2.8436699761004796e-03 ... unittest/force-styles/tests/fix-timestep-npt_aniso.yaml 0 → 100644 +76 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Sat Aug 8 22:45:33 202 epsilon: 2e-13 prerequisites: ! | atom full pair lj/cut bond harmonic angle harmonic fix npt pre_commands: ! "" post_commands: ! | fix move solute npt temp 100.0 100.0 1.0 aniso 1.0 1.0 100.0 input_file: in.fourmol natoms: 29 run_pos: ! |2 1 -3.4154960320553762e-01 2.5864620497532762e+00 -1.3432796772691802e-01 2 2.6083650868831576e-01 3.0786368466679512e+00 -8.7645586593262959e-01 3 -7.8385371845351770e-01 1.2921492031632962e+00 -6.2833298300421347e-01 4 -1.6972632895916391e+00 1.5512922828719766e+00 -1.3082497324162672e+00 5 -9.9424398792095658e-01 9.7372944090074398e-01 4.8349089440133852e-01 6 2.2178828575644527e-01 2.7604671070987230e-01 -1.3148408052153782e+00 7 2.9694525796959681e-01 -9.5977824318271843e-03 -2.6609926600082643e+00 8 1.1581432518346269e+00 -4.9772922380132645e-01 -6.6017073681062399e-01 9 1.3747792192425061e+00 -2.5646882079416855e-01 3.4822457243057769e-01 10 2.0591203780128673e+00 -1.4949883681449885e+00 -1.0097855378214593e+00 11 1.8021489507598769e+00 -2.0591669340472087e+00 -1.9971806701956218e+00 12 3.0639398406366478e+00 -5.0140372332212735e-01 -1.7101768141343676e+00 13 4.1478859466511402e+00 -9.2207910556300732e-01 -1.7293149107757149e+00 14 2.6494219589292118e+00 -4.2303200243283801e-01 -2.8362401779572153e+00 15 3.0292090996634968e+00 5.8557250697387886e-01 -1.2937695606692463e+00 16 2.7095174274447782e+00 -2.4896932134427399e+00 5.4572023038723216e-02 17 2.2517658181490798e+00 -2.1690434764456201e+00 1.3240641192435874e+00 18 2.1640583339939283e+00 3.1416611624616610e+00 -3.7664448230434227e+00 19 1.5372073175820899e+00 2.7406266495271634e+00 -4.5601456570381460e+00 20 2.8138318753675460e+00 3.8329709288743530e+00 -4.2245166514105614e+00 21 5.0388073805158236e+00 -4.2249829590506458e+00 -3.8809348531153205e+00 22 4.4803638726572395e+00 -4.3603195678504409e+00 -4.7966301167357992e+00 23 5.9019149391706858e+00 -3.7069439736666290e+00 -4.1636701269844041e+00 24 2.0912876747933886e+00 3.2809335212567632e+00 3.4752915440869376e+00 25 1.2930641927170834e+00 3.4094388878665729e+00 2.7739404542633288e+00 26 2.6233847835660207e+00 4.1743341203580400e+00 3.5381572936371217e+00 27 -2.0939426762084432e+00 -4.5163206964554377e+00 2.3406717261314824e+00 28 -2.9033001594188597e+00 -4.1684877951660102e+00 1.7683262773697273e+00 29 -1.4183113893825645e+00 -3.7307934326219661e+00 2.5120669532806907e+00 run_vel: ! |2 1 3.2607305579658414e-03 5.2283910924909999e-03 3.7189453458053088e-04 2 -2.6099687606138575e-04 -1.5858139573932597e-04 1.3920577944194223e-03 3 -2.4950025007010289e-03 -3.9150758637536429e-03 -6.3281031821042994e-04 4 -2.0664320114504756e-04 -2.8504760613224408e-03 1.6734389441901390e-03 5 -4.2824834817012233e-03 -3.9252449796855051e-03 -3.7914431052465717e-03 6 -1.2591061258711877e-02 1.4385245865933177e-02 6.9915761704122800e-03 7 4.0098078854369989e-05 -2.3446853910990373e-03 -1.2614639941631717e-02 8 2.3965890345473821e-03 -6.0994175327269728e-04 1.2568091229152005e-02 9 -7.7335302970379135e-04 8.6656138219381616e-04 9.8057603281344482e-04 10 1.0241999506509702e-02 -9.9094532829751558e-03 -5.6180123013999921e-03 11 -1.5225083896873166e-03 -3.4753336379362112e-04 1.6891254556377379e-03 12 4.2691859395093464e-04 -1.8671590385837861e-04 -1.3110805884175487e-03 13 -8.2163511795904881e-04 2.3384239797411134e-03 -3.0513064093908516e-05 14 2.2833004454906138e-03 -1.7705422123508389e-03 1.7117775385344322e-03 15 6.5476273652761876e-05 -3.2896157292501842e-03 1.3424727328414407e-03 16 4.3424814937849361e-03 -2.7213585718420478e-03 -1.1305727101324294e-02 17 -3.1348917067878955e-03 2.3832241031205839e-03 8.8113219185493499e-03 18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04 19 -6.9919768291957119e-04 -3.6060777270430031e-03 4.2833405289822791e-03 20 4.7777805013736515e-03 5.1003745845520452e-03 1.8002873923729241e-03 21 -9.5568188553430398e-04 1.6594630943762931e-04 -1.8199788009966615e-04 22 -3.3137518957653462e-03 -2.8683968287936054e-03 3.6384389958326871e-03 23 2.4209481134686401e-04 -4.5457709985051130e-03 2.7663581642115042e-03 24 2.5447450568861086e-04 4.8412447786110117e-04 -4.8021914527341357e-04 25 4.3722771097312743e-03 -4.5184411669545515e-03 2.5200952006556795e-03 26 -1.9250110555001179e-03 -3.0342169883610837e-03 3.5062814567984532e-03 27 -2.6510179146429716e-04 3.6306203629019116e-04 -5.6235585400647747e-04 28 -2.3068708109787484e-04 -8.5663070212203200e-04 2.1302563179109169e-03 29 -2.5054744388303732e-03 -1.6773997805290820e-04 2.8436699761004796e-03 ... unittest/force-styles/tests/fix-timestep-npt_iso.yaml 0 → 100644 +76 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Sat Aug 8 22:43:00 202 epsilon: 2e-13 prerequisites: ! | atom full pair lj/cut bond harmonic angle harmonic fix npt pre_commands: ! "" post_commands: ! | fix move solute npt temp 100.0 100.0 1.0 iso 1.0 1.0 100.0 input_file: in.fourmol natoms: 29 run_pos: ! |2 1 -3.7094593720432023e-01 2.6302283909719417e+00 -1.4694442439367705e-01 2 2.4142413660196915e-01 3.1307543711304948e+00 -8.6861934700466925e-01 3 -8.1967392483346213e-01 1.3165124054074067e+00 -6.2719033524328882e-01 4 -1.7478410559460515e+00 1.5791717074072356e+00 -1.2883146353323021e+00 5 -1.0335421572997472e+00 9.9250615405792075e-01 4.5413916765459028e-01 6 2.0244875873222856e-01 2.8320692550423665e-01 -1.2912232939007158e+00 7 2.7816663555579257e-01 -6.9793773345114829e-03 -2.6055989278033778e+00 8 1.1531762940723391e+00 -5.0301376963433775e-01 -6.5864059903583616e-01 9 1.3734075235558549e+00 -2.5725002353234938e-01 3.2322083597245665e-01 10 2.0674504782902101e+00 -1.5145462654073185e+00 -9.9779968086358561e-01 11 1.8073974297812327e+00 -2.0889726773096875e+00 -1.9582141463850258e+00 12 3.0893630768748288e+00 -5.0632203829452305e-01 -1.6786876166601310e+00 13 4.1902631172263689e+00 -9.3374432252245398e-01 -1.6975344441435878e+00 14 2.6681066246944631e+00 -4.2663659711670299e-01 -2.7740708599399468e+00 15 3.0541528467337873e+00 5.9790824481301819e-01 -1.2739703838588667e+00 16 2.7296671914827098e+00 -2.5266546018888727e+00 3.4691957254462835e-02 17 2.2638437129757332e+00 -2.2004140637030156e+00 1.2723501647905824e+00 18 2.1750770839872331e+00 3.1949389704709379e+00 -3.6777614708230386e+00 19 1.5381958462913090e+00 2.7874968804665237e+00 -4.4493243618583636e+00 20 2.8352476291685829e+00 3.8972942216601592e+00 -4.1230567370733651e+00 21 5.0958248898919596e+00 -4.2894065917724369e+00 -3.7890581393075538e+00 22 4.5284457469114194e+00 -4.4269055574849032e+00 -4.6792127852973353e+00 23 5.9727430025359123e+00 -3.7630905763149052e+00 -4.0639073469191231e+00 24 2.1011420240029945e+00 3.3364365700967102e+00 3.3619880270033278e+00 25 1.2901461957874085e+00 3.4669951466271094e+00 2.6801990565022944e+00 26 2.6417532000833006e+00 4.2441115845124386e+00 3.4231003219544611e+00 27 -2.1510560520983031e+00 -4.5853992128483032e+00 2.2590150811874512e+00 28 -2.9733640362124221e+00 -4.2320087696252431e+00 1.7026335200204592e+00 29 -1.4646140125801779e+00 -3.7873210928635519e+00 2.4256297441749162e+00 run_vel: ! |2 1 2.8804069122504504e-03 4.4786745316126491e-03 3.8493752898890023e-04 2 -1.7275009891228813e-04 -3.1754412385698528e-04 9.6361098383386664e-04 3 -2.0988479230259751e-03 -3.1305372498515688e-03 -6.4663652616261242e-04 4 5.9890396368084694e-05 -2.9148539681291105e-03 1.3749560932668017e-03 5 -4.0548017952299611e-03 -3.7836947066158268e-03 -2.8848614592358228e-03 6 -1.1937480519319138e-02 1.4169005211739201e-02 1.0212152847868135e-02 7 1.3468227023769267e-04 -2.7324193855772943e-03 -1.4731359829478005e-02 8 2.5936535977947642e-03 -1.1838491730745988e-03 1.1411317313123795e-02 9 -4.0859413496805737e-04 1.1941233882074200e-03 2.4800602559809470e-03 10 9.1621436209821765e-03 -8.4649837337379286e-03 -5.1630762704066675e-03 11 -1.5380450306372762e-03 -3.6245459146656909e-04 1.0970785179869416e-03 12 4.7009785988860487e-04 -1.7852474654915840e-04 -1.0041105195321238e-03 13 -1.3676374308644679e-03 2.4251868390180345e-03 -1.4863081641866761e-04 14 2.1647711789067130e-03 -1.7677965875888299e-03 8.2070745763941990e-04 15 1.2143346629420879e-04 -3.5692165092067649e-03 1.3838502390075150e-03 16 4.8510041880244327e-03 -3.0509429428232072e-03 -1.3056972915983000e-02 17 -3.5702945874553139e-03 2.6477278536451991e-03 1.0238731838759686e-02 18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04 19 -6.9919768291957119e-04 -3.6060777270430031e-03 4.2833405289822791e-03 20 4.7777805013736515e-03 5.1003745845520452e-03 1.8002873923729241e-03 21 -9.5568188553430398e-04 1.6594630943762931e-04 -1.8199788009966615e-04 22 -3.3137518957653462e-03 -2.8683968287936054e-03 3.6384389958326871e-03 23 2.4209481134686401e-04 -4.5457709985051130e-03 2.7663581642115042e-03 24 2.5447450568861086e-04 4.8412447786110117e-04 -4.8021914527341357e-04 25 4.3722771097312743e-03 -4.5184411669545515e-03 2.5200952006556795e-03 26 -1.9250110555001179e-03 -3.0342169883610837e-03 3.5062814567984532e-03 27 -2.6510179146429716e-04 3.6306203629019116e-04 -5.6235585400647747e-04 28 -2.3068708109787484e-04 -8.5663070212203200e-04 2.1302563179109169e-03 29 -2.5054744388303732e-03 -1.6773997805290820e-04 2.8436699761004796e-03 ... unittest/force-styles/tests/fix-timestep-npt_tri.yaml 0 → 100644 +77 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Sat Aug 8 22:47:04 202 epsilon: 5e-12 prerequisites: ! | atom full pair lj/cut bond harmonic angle harmonic fix npt pre_commands: ! "" post_commands: ! | change_box all triclinic fix move solute npt temp 100.0 100.0 1.0 tri 1.0 1.0 100.0 input_file: in.fourmol natoms: 29 run_pos: ! |2 1 -6.0733507575023804e-01 2.6998452647745372e+00 -1.3462682443607576e-01 2 -1.2623036068472260e-02 3.1821199819816561e+00 -8.7638543956682113e-01 3 -1.0194781413018150e+00 1.3992686459259529e+00 -6.2838144293555231e-01 4 -1.9353673151282171e+00 1.6493568343041032e+00 -1.3077253460074338e+00 5 -1.2275613781460679e+00 1.0957956716624286e+00 4.8272577671981587e-01 6 1.1474863645116073e-02 3.7433196678251068e-01 -1.3143017472045200e+00 7 9.7823971619040329e-02 7.1407060501841535e-02 -2.6593096947419257e+00 8 9.6160942098071356e-01 -3.9083019314079515e-01 -6.6030370573179020e-01 9 1.1682973629947373e+00 -1.3570629509524856e-01 3.4747724945011527e-01 10 1.8842300486163293e+00 -1.3911155060016975e+00 -1.0092500838826917e+00 11 1.6445651732664421e+00 -1.9687786796271345e+00 -1.9960515508003072e+00 12 2.8709524614282618e+00 -4.0777466574795174e-01 -1.7093546639727313e+00 13 3.9637378925985196e+00 -8.2844897044935895e-01 -1.7283629119394988e+00 14 2.4594121578546702e+00 -3.4445241085498068e-01 -2.8345312807189087e+00 15 2.8107746567833587e+00 6.8410763321026646e-01 -1.2932662596311424e+00 16 2.5521623849860369e+00 -2.3715314757932440e+00 5.4441360665677507e-02 17 2.0827988459475417e+00 -2.0347137954217418e+00 1.3223399973130689e+00 18 1.9005292584417806e+00 3.2064244841722234e+00 -3.7639822284807254e+00 19 1.2859474508368658e+00 2.7949782744317444e+00 -4.5570683272788575e+00 20 2.5369647656568155e+00 3.8913668666876662e+00 -4.2216992721942495e+00 21 4.9354457087810228e+00 -4.1588824677090841e+00 -3.8783835840191818e+00 22 4.3839727510013375e+00 -4.3063582371289186e+00 -4.7933696256207483e+00 23 5.7881895205370526e+00 -3.6448090983223418e+00 -4.1608998744669039e+00 24 1.7942874281084169e+00 3.4420605206618236e+00 3.4721452870035048e+00 25 9.9645526117363481e-01 3.5611780562485551e+00 2.7713374058822371e+00 26 2.3064865938085024e+00 4.3359510917431185e+00 3.5349623459296531e+00 27 -2.2149562185803084e+00 -4.3672714515449975e+00 2.3384042519684751e+00 28 -3.0292419096358016e+00 -4.0271939729558017e+00 1.7665020947806944e+00 29 -1.5573717751080096e+00 -3.5797673323189239e+00 2.5096667305124960e+00 run_vel: ! |2 1 3.3363266020826551e-03 5.3141368658139697e-03 4.4891639478794886e-04 2 9.6938132949461457e-05 2.2255147199593724e-04 1.1449926599235269e-03 3 -2.5274172127725588e-03 -4.1697079491995687e-03 -7.5746611043947152e-04 4 -2.2430290294594269e-04 -2.9420968814190163e-03 1.6274014251028252e-03 5 -4.3688659359736272e-03 -4.1844759108279140e-03 -3.6890734661678992e-03 6 -1.2454053020448932e-02 1.4320488099081265e-02 7.0393151545418559e-03 7 -4.1076360831802538e-05 -2.2359725847631881e-03 -1.2568751633708717e-02 8 2.9301695042656868e-03 -1.2436246015064874e-03 1.2320843164306839e-02 9 -7.1144999092088816e-04 7.5434711373546608e-04 9.4616813652249280e-04 10 9.3756518593176279e-03 -9.2240655599284127e-03 -5.3333038950149530e-03 11 -1.6137954462361612e-03 -2.7388422041161768e-04 1.7533082396139355e-03 12 5.4623985386149454e-04 -9.7821199398174659e-05 -1.3865875944811695e-03 13 -9.6612956259224420e-04 2.6035924780589454e-03 8.1344301770736111e-05 14 2.2037334418152869e-03 -1.7090701628711482e-03 1.6666200703118420e-03 15 2.5580359145997592e-04 -3.4644148040272643e-03 1.2649844488339247e-03 16 4.1134194081422788e-03 -2.5287748003583318e-03 -1.0915770169621402e-02 17 -2.9732075248867906e-03 2.2347955445824541e-03 8.5628221173953134e-03 18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04 19 -6.9919768291957119e-04 -3.6060777270430031e-03 4.2833405289822791e-03 20 4.7777805013736515e-03 5.1003745845520452e-03 1.8002873923729241e-03 21 -9.5568188553430398e-04 1.6594630943762931e-04 -1.8199788009966615e-04 22 -3.3137518957653462e-03 -2.8683968287936054e-03 3.6384389958326871e-03 23 2.4209481134686401e-04 -4.5457709985051130e-03 2.7663581642115042e-03 24 2.5447450568861086e-04 4.8412447786110117e-04 -4.8021914527341357e-04 25 4.3722771097312743e-03 -4.5184411669545515e-03 2.5200952006556795e-03 26 -1.9250110555001179e-03 -3.0342169883610837e-03 3.5062814567984532e-03 27 -2.6510179146429716e-04 3.6306203629019116e-04 -5.6235585400647747e-04 28 -2.3068708109787484e-04 -8.5663070212203200e-04 2.1302563179109169e-03 29 -2.5054744388303732e-03 -1.6773997805290820e-04 2.8436699761004796e-03 ... unittest/force-styles/tests/fix-timestep-nve.yaml 0 → 100644 +76 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Sat Aug 8 22:25:04 202 epsilon: 1e-14 prerequisites: ! | atom full pair lj/cut bond harmonic angle harmonic fix nve pre_commands: ! "" post_commands: ! | fix move solute nve input_file: in.fourmol natoms: 29 run_pos: ! |2 1 -2.7045559764772636e-01 2.4912159908661540e+00 -1.6695851750890131e-01 2 3.1004029572800829e-01 2.9612354631162883e+00 -8.5466363035055182e-01 3 -7.0398551409567367e-01 1.2305509955796761e+00 -6.2777526927691529e-01 4 -1.5818159336524433e+00 1.4837407818931854e+00 -1.2538710836034257e+00 5 -9.0719763673143938e-01 9.2652103885754256e-01 3.9954210488744507e-01 6 2.4831720509137747e-01 2.8313021474851946e-01 -1.2314233328432578e+00 7 3.4143527679197477e-01 -2.2646550369995716e-02 -2.5292291416062129e+00 8 1.1743552228749641e+00 -4.8863228576130058e-01 -6.3783432890943681e-01 9 1.3800524229486879e+00 -2.5274721030864977e-01 2.8353985887494298e-01 10 2.0510765219972789e+00 -1.4604063739897442e+00 -9.8323745066910395e-01 11 1.7878031944038735e+00 -1.9921863272595286e+00 -1.8890602447323932e+00 12 3.0063007040474412e+00 -4.9013350497870395e-01 -1.6231898104999232e+00 13 4.0515402959329752e+00 -8.9202011603544384e-01 -1.6400005529743578e+00 14 2.6066963345551839e+00 -4.1789253964855821e-01 -2.6634003608660097e+00 15 2.9695287185765005e+00 5.5422613164855661e-01 -1.2342022021736101e+00 16 2.6747029694779090e+00 -2.4124119054031508e+00 -2.3435746001955464e-02 17 2.2153577785226939e+00 -2.0897985186816044e+00 1.1963150794967707e+00 18 2.1384791188033843e+00 3.0177261773770208e+00 -3.5160827596876225e+00 19 1.5349125211132961e+00 2.6315969880333707e+00 -4.2472859440220647e+00 20 2.7641167828863153e+00 3.6833419064000221e+00 -3.9380850623312638e+00 21 4.9064454390208301e+00 -4.0751205255383196e+00 -3.6215576073601046e+00 22 4.3687453488627543e+00 -4.2054270536772504e+00 -4.4651491269372565e+00 23 5.7374928154769504e+00 -3.5763355905184966e+00 -3.8820297194230728e+00 24 2.0684115301174013e+00 3.1518221747664397e+00 3.1554242678474576e+00 25 1.2998381073113014e+00 3.2755513587518097e+00 2.5092990173114837e+00 26 2.5807438597688113e+00 4.0120175892854135e+00 3.2133398379059099e+00 27 -1.9613581876744359e+00 -4.3556300596085160e+00 2.1101467673534788e+00 28 -2.7406520384725965e+00 -4.0207251278130975e+00 1.5828689861678511e+00 29 -1.3108232656499081e+00 -3.5992986322410760e+00 2.2680459788743503e+00 run_vel: ! |2 1 8.1705745750215355e-03 1.6516406624177568e-02 4.7902269490513868e-03 2 5.4501493264497653e-03 5.1791699524041815e-03 -1.4372931188098787e-03 3 -8.2298293869533436e-03 -1.2926551603583580e-02 -4.0984178763235155e-03 4 -3.7699042632974781e-03 -6.5722892095585973e-03 -1.1184640307556036e-03 5 -1.1021961013432620e-02 -9.8906780949598663e-03 -2.8410737767347810e-03 6 -3.9676663388061570e-02 4.6817061143308802e-02 3.7148492456495326e-02 7 9.1034010711748495e-04 -1.0128523385947431e-02 -5.1568251957150528e-02 8 7.9064711492041421e-03 -3.3507255912560113e-03 3.4557098774889522e-02 9 1.5644176103896980e-03 3.7365546026078196e-03 1.5047408831488810e-02 10 2.9201446724707314e-02 -2.9249578666046938e-02 -1.5018077196173912e-02 11 -4.7835962161678980e-03 -3.7481384556453390e-03 -2.3464103658842415e-03 12 2.2696453478564904e-03 -3.4774151000032896e-04 -3.0640766808544008e-03 13 2.7531740679274997e-03 5.8171062119749114e-03 -7.9467451203005246e-04 14 3.5246182394862565e-03 -5.7939995493321060e-03 -3.9478430939281998e-03 15 -1.8547943547235282e-03 -5.8554729996935272e-03 6.2938485237843443e-03 16 1.8681499891767241e-02 -1.3262466107722061e-02 -4.5638651214503466e-02 17 -1.2896270000483427e-02 9.7527665388161232e-03 3.7296535433762990e-02 18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04 19 -6.9919768291957119e-04 -3.6060777270430031e-03 4.2833405289822791e-03 20 4.7777805013736515e-03 5.1003745845520452e-03 1.8002873923729241e-03 21 -9.5568188553430398e-04 1.6594630943762931e-04 -1.8199788009966615e-04 22 -3.3137518957653462e-03 -2.8683968287936054e-03 3.6384389958326871e-03 23 2.4209481134686401e-04 -4.5457709985051130e-03 2.7663581642115042e-03 24 2.5447450568861086e-04 4.8412447786110117e-04 -4.8021914527341357e-04 25 4.3722771097312743e-03 -4.5184411669545515e-03 2.5200952006556795e-03 26 -1.9250110555001179e-03 -3.0342169883610837e-03 3.5062814567984532e-03 27 -2.6510179146429716e-04 3.6306203629019116e-04 -5.6235585400647747e-04 28 -2.3068708109787484e-04 -8.5663070212203200e-04 2.1302563179109169e-03 29 -2.5054744388303732e-03 -1.6773997805290820e-04 2.8436699761004796e-03 ... 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unittest/force-styles/tests/fix-timestep-nph.yaml 0 → 100644 +76 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Sat Aug 8 22:49:00 202 epsilon: 2e-13 prerequisites: ! | atom full pair lj/cut bond harmonic angle harmonic fix npt pre_commands: ! "" post_commands: ! | fix move solute nph aniso 1.0 1.0 100.0 ptemp 100.0 input_file: in.fourmol natoms: 29 run_pos: ! |2 1 -3.3823788788964571e-01 2.5923184268725246e+00 -1.3326165453435834e-01 2 2.6302343361083658e-01 3.0813010897449002e+00 -8.7506015086293765e-01 3 -7.8679406499634030e-01 1.2879238896903091e+00 -6.2985962074376367e-01 4 -1.6983508689208335e+00 1.5485507120553619e+00 -1.3090740335237649e+00 5 -9.9822362610628446e-01 9.7059178327208873e-01 4.8133283579378805e-01 6 2.0731578997600852e-01 2.9369199533756873e-01 -1.2989983940484056e+00 7 2.9732049856721066e-01 -1.3670824228683820e-02 -2.6798109247446122e+00 8 1.1613836783107718e+00 -4.9915436629927434e-01 -6.4740468605744717e-01 9 1.3752093886077708e+00 -2.5633130263037884e-01 3.5143116828591303e-01 10 2.0697172771365651e+00 -1.5053090112620575e+00 -1.0148318472702567e+00 11 1.8004691326464890e+00 -2.0605734926844761e+00 -1.9974723951257767e+00 12 3.0648420576766995e+00 -5.0172220725141692e-01 -1.7110756166390724e+00 13 4.1495796235373703e+00 -9.1890162476539494e-01 -1.7291687382938923e+00 14 2.6507260113874676e+00 -4.2628071570110926e-01 -2.8369139400053305e+00 15 3.0272474889497811e+00 5.8223252223821920e-01 -1.2904683582655618e+00 16 2.7163153811267016e+00 -2.4945709263372340e+00 3.7301408873007702e-02 17 2.2470275508683653e+00 -2.1652158128376060e+00 1.3371864141063039e+00 18 2.1640193458234744e+00 3.1415905844613432e+00 -3.7647850584300668e+00 19 1.5372038198236488e+00 2.7405645597509940e+00 -4.5580715669238208e+00 20 2.8137560989809263e+00 3.8328857187362351e+00 -4.2226177654158983e+00 21 5.0386056327335638e+00 -4.2248976159905514e+00 -3.8792153227350212e+00 22 4.4801937422603775e+00 -4.3602313602800971e+00 -4.7944325776618140e+00 23 5.9016643248442691e+00 -3.7068695953262285e+00 -4.1618030039231240e+00 24 2.0912528066779519e+00 3.2808599954428237e+00 3.4731709976312999e+00 25 1.2930745176052829e+00 3.4093626421312360e+00 2.7721860251521679e+00 26 2.6233197897187619e+00 4.1742416849882025e+00 3.5360039301778361e+00 27 -2.0937405892170871e+00 -4.5162291869933497e+00 2.3391434707562553e+00 28 -2.9030522490503463e+00 -4.1684036478723572e+00 1.7670967961731758e+00 29 -1.4181475545948583e+00 -3.7307185494882242e+00 2.5104492266458731e+00 run_vel: ! |2 1 7.6552978325422376e-03 1.3076489309275666e-02 1.8316886082096501e-03 2 1.8765493058335479e-03 2.5664477233208706e-03 2.8827990753228908e-03 3 -6.5726816843631325e-03 -9.4323937693399414e-03 -2.2726937611917825e-03 4 -1.6392390403908868e-03 -6.6436839661731832e-03 1.1211678333867229e-03 5 -1.0089654230823031e-02 -8.6227244697549988e-03 -6.6698386413844334e-03 6 -3.1529675630270641e-02 3.7024414774451793e-02 2.3909533269759094e-02 7 3.1546740530246747e-04 -7.1592150533678102e-03 -3.6173161827870934e-02 8 6.3844052737621259e-03 -2.2499613267275794e-03 2.9451013000479337e-02 9 -4.9876620465498490e-04 1.4788058123885288e-03 5.5386038487523302e-03 10 2.4584867193740281e-02 -2.3830647209742362e-02 -1.2873698126015895e-02 11 -3.7919318112192976e-03 -2.0243067296360231e-03 1.1952291964160064e-03 12 1.6112660567224948e-03 -5.9295562377516178e-04 -3.2384913627617816e-03 13 7.2622355945011375e-04 6.3326668999772479e-03 -4.8399745876515023e-04 14 4.5037314182365847e-03 -5.6183749017213692e-03 4.8640494736633074e-04 15 -1.7352231712901985e-03 -7.7381606317882302e-03 4.7012847598743614e-03 16 1.2717782728966297e-02 -8.6068852882424853e-03 -3.1455263169021030e-02 17 -8.8795602858615860e-03 6.9627271205520719e-03 2.5474712226099247e-02 18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04 19 -6.9919768291957119e-04 -3.6060777270430031e-03 4.2833405289822791e-03 20 4.7777805013736515e-03 5.1003745845520452e-03 1.8002873923729241e-03 21 -9.5568188553430398e-04 1.6594630943762931e-04 -1.8199788009966615e-04 22 -3.3137518957653462e-03 -2.8683968287936054e-03 3.6384389958326871e-03 23 2.4209481134686401e-04 -4.5457709985051130e-03 2.7663581642115042e-03 24 2.5447450568861086e-04 4.8412447786110117e-04 -4.8021914527341357e-04 25 4.3722771097312743e-03 -4.5184411669545515e-03 2.5200952006556795e-03 26 -1.9250110555001179e-03 -3.0342169883610837e-03 3.5062814567984532e-03 27 -2.6510179146429716e-04 3.6306203629019116e-04 -5.6235585400647747e-04 28 -2.3068708109787484e-04 -8.5663070212203200e-04 2.1302563179109169e-03 29 -2.5054744388303732e-03 -1.6773997805290820e-04 2.8436699761004796e-03 ...
unittest/force-styles/tests/fix-timestep-npt_aniso.yaml 0 → 100644 +76 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Sat Aug 8 22:45:33 202 epsilon: 2e-13 prerequisites: ! | atom full pair lj/cut bond harmonic angle harmonic fix npt pre_commands: ! "" post_commands: ! | fix move solute npt temp 100.0 100.0 1.0 aniso 1.0 1.0 100.0 input_file: in.fourmol natoms: 29 run_pos: ! |2 1 -3.4154960320553762e-01 2.5864620497532762e+00 -1.3432796772691802e-01 2 2.6083650868831576e-01 3.0786368466679512e+00 -8.7645586593262959e-01 3 -7.8385371845351770e-01 1.2921492031632962e+00 -6.2833298300421347e-01 4 -1.6972632895916391e+00 1.5512922828719766e+00 -1.3082497324162672e+00 5 -9.9424398792095658e-01 9.7372944090074398e-01 4.8349089440133852e-01 6 2.2178828575644527e-01 2.7604671070987230e-01 -1.3148408052153782e+00 7 2.9694525796959681e-01 -9.5977824318271843e-03 -2.6609926600082643e+00 8 1.1581432518346269e+00 -4.9772922380132645e-01 -6.6017073681062399e-01 9 1.3747792192425061e+00 -2.5646882079416855e-01 3.4822457243057769e-01 10 2.0591203780128673e+00 -1.4949883681449885e+00 -1.0097855378214593e+00 11 1.8021489507598769e+00 -2.0591669340472087e+00 -1.9971806701956218e+00 12 3.0639398406366478e+00 -5.0140372332212735e-01 -1.7101768141343676e+00 13 4.1478859466511402e+00 -9.2207910556300732e-01 -1.7293149107757149e+00 14 2.6494219589292118e+00 -4.2303200243283801e-01 -2.8362401779572153e+00 15 3.0292090996634968e+00 5.8557250697387886e-01 -1.2937695606692463e+00 16 2.7095174274447782e+00 -2.4896932134427399e+00 5.4572023038723216e-02 17 2.2517658181490798e+00 -2.1690434764456201e+00 1.3240641192435874e+00 18 2.1640583339939283e+00 3.1416611624616610e+00 -3.7664448230434227e+00 19 1.5372073175820899e+00 2.7406266495271634e+00 -4.5601456570381460e+00 20 2.8138318753675460e+00 3.8329709288743530e+00 -4.2245166514105614e+00 21 5.0388073805158236e+00 -4.2249829590506458e+00 -3.8809348531153205e+00 22 4.4803638726572395e+00 -4.3603195678504409e+00 -4.7966301167357992e+00 23 5.9019149391706858e+00 -3.7069439736666290e+00 -4.1636701269844041e+00 24 2.0912876747933886e+00 3.2809335212567632e+00 3.4752915440869376e+00 25 1.2930641927170834e+00 3.4094388878665729e+00 2.7739404542633288e+00 26 2.6233847835660207e+00 4.1743341203580400e+00 3.5381572936371217e+00 27 -2.0939426762084432e+00 -4.5163206964554377e+00 2.3406717261314824e+00 28 -2.9033001594188597e+00 -4.1684877951660102e+00 1.7683262773697273e+00 29 -1.4183113893825645e+00 -3.7307934326219661e+00 2.5120669532806907e+00 run_vel: ! |2 1 3.2607305579658414e-03 5.2283910924909999e-03 3.7189453458053088e-04 2 -2.6099687606138575e-04 -1.5858139573932597e-04 1.3920577944194223e-03 3 -2.4950025007010289e-03 -3.9150758637536429e-03 -6.3281031821042994e-04 4 -2.0664320114504756e-04 -2.8504760613224408e-03 1.6734389441901390e-03 5 -4.2824834817012233e-03 -3.9252449796855051e-03 -3.7914431052465717e-03 6 -1.2591061258711877e-02 1.4385245865933177e-02 6.9915761704122800e-03 7 4.0098078854369989e-05 -2.3446853910990373e-03 -1.2614639941631717e-02 8 2.3965890345473821e-03 -6.0994175327269728e-04 1.2568091229152005e-02 9 -7.7335302970379135e-04 8.6656138219381616e-04 9.8057603281344482e-04 10 1.0241999506509702e-02 -9.9094532829751558e-03 -5.6180123013999921e-03 11 -1.5225083896873166e-03 -3.4753336379362112e-04 1.6891254556377379e-03 12 4.2691859395093464e-04 -1.8671590385837861e-04 -1.3110805884175487e-03 13 -8.2163511795904881e-04 2.3384239797411134e-03 -3.0513064093908516e-05 14 2.2833004454906138e-03 -1.7705422123508389e-03 1.7117775385344322e-03 15 6.5476273652761876e-05 -3.2896157292501842e-03 1.3424727328414407e-03 16 4.3424814937849361e-03 -2.7213585718420478e-03 -1.1305727101324294e-02 17 -3.1348917067878955e-03 2.3832241031205839e-03 8.8113219185493499e-03 18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04 19 -6.9919768291957119e-04 -3.6060777270430031e-03 4.2833405289822791e-03 20 4.7777805013736515e-03 5.1003745845520452e-03 1.8002873923729241e-03 21 -9.5568188553430398e-04 1.6594630943762931e-04 -1.8199788009966615e-04 22 -3.3137518957653462e-03 -2.8683968287936054e-03 3.6384389958326871e-03 23 2.4209481134686401e-04 -4.5457709985051130e-03 2.7663581642115042e-03 24 2.5447450568861086e-04 4.8412447786110117e-04 -4.8021914527341357e-04 25 4.3722771097312743e-03 -4.5184411669545515e-03 2.5200952006556795e-03 26 -1.9250110555001179e-03 -3.0342169883610837e-03 3.5062814567984532e-03 27 -2.6510179146429716e-04 3.6306203629019116e-04 -5.6235585400647747e-04 28 -2.3068708109787484e-04 -8.5663070212203200e-04 2.1302563179109169e-03 29 -2.5054744388303732e-03 -1.6773997805290820e-04 2.8436699761004796e-03 ...
unittest/force-styles/tests/fix-timestep-npt_iso.yaml 0 → 100644 +76 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Sat Aug 8 22:43:00 202 epsilon: 2e-13 prerequisites: ! | atom full pair lj/cut bond harmonic angle harmonic fix npt pre_commands: ! "" post_commands: ! | fix move solute npt temp 100.0 100.0 1.0 iso 1.0 1.0 100.0 input_file: in.fourmol natoms: 29 run_pos: ! |2 1 -3.7094593720432023e-01 2.6302283909719417e+00 -1.4694442439367705e-01 2 2.4142413660196915e-01 3.1307543711304948e+00 -8.6861934700466925e-01 3 -8.1967392483346213e-01 1.3165124054074067e+00 -6.2719033524328882e-01 4 -1.7478410559460515e+00 1.5791717074072356e+00 -1.2883146353323021e+00 5 -1.0335421572997472e+00 9.9250615405792075e-01 4.5413916765459028e-01 6 2.0244875873222856e-01 2.8320692550423665e-01 -1.2912232939007158e+00 7 2.7816663555579257e-01 -6.9793773345114829e-03 -2.6055989278033778e+00 8 1.1531762940723391e+00 -5.0301376963433775e-01 -6.5864059903583616e-01 9 1.3734075235558549e+00 -2.5725002353234938e-01 3.2322083597245665e-01 10 2.0674504782902101e+00 -1.5145462654073185e+00 -9.9779968086358561e-01 11 1.8073974297812327e+00 -2.0889726773096875e+00 -1.9582141463850258e+00 12 3.0893630768748288e+00 -5.0632203829452305e-01 -1.6786876166601310e+00 13 4.1902631172263689e+00 -9.3374432252245398e-01 -1.6975344441435878e+00 14 2.6681066246944631e+00 -4.2663659711670299e-01 -2.7740708599399468e+00 15 3.0541528467337873e+00 5.9790824481301819e-01 -1.2739703838588667e+00 16 2.7296671914827098e+00 -2.5266546018888727e+00 3.4691957254462835e-02 17 2.2638437129757332e+00 -2.2004140637030156e+00 1.2723501647905824e+00 18 2.1750770839872331e+00 3.1949389704709379e+00 -3.6777614708230386e+00 19 1.5381958462913090e+00 2.7874968804665237e+00 -4.4493243618583636e+00 20 2.8352476291685829e+00 3.8972942216601592e+00 -4.1230567370733651e+00 21 5.0958248898919596e+00 -4.2894065917724369e+00 -3.7890581393075538e+00 22 4.5284457469114194e+00 -4.4269055574849032e+00 -4.6792127852973353e+00 23 5.9727430025359123e+00 -3.7630905763149052e+00 -4.0639073469191231e+00 24 2.1011420240029945e+00 3.3364365700967102e+00 3.3619880270033278e+00 25 1.2901461957874085e+00 3.4669951466271094e+00 2.6801990565022944e+00 26 2.6417532000833006e+00 4.2441115845124386e+00 3.4231003219544611e+00 27 -2.1510560520983031e+00 -4.5853992128483032e+00 2.2590150811874512e+00 28 -2.9733640362124221e+00 -4.2320087696252431e+00 1.7026335200204592e+00 29 -1.4646140125801779e+00 -3.7873210928635519e+00 2.4256297441749162e+00 run_vel: ! |2 1 2.8804069122504504e-03 4.4786745316126491e-03 3.8493752898890023e-04 2 -1.7275009891228813e-04 -3.1754412385698528e-04 9.6361098383386664e-04 3 -2.0988479230259751e-03 -3.1305372498515688e-03 -6.4663652616261242e-04 4 5.9890396368084694e-05 -2.9148539681291105e-03 1.3749560932668017e-03 5 -4.0548017952299611e-03 -3.7836947066158268e-03 -2.8848614592358228e-03 6 -1.1937480519319138e-02 1.4169005211739201e-02 1.0212152847868135e-02 7 1.3468227023769267e-04 -2.7324193855772943e-03 -1.4731359829478005e-02 8 2.5936535977947642e-03 -1.1838491730745988e-03 1.1411317313123795e-02 9 -4.0859413496805737e-04 1.1941233882074200e-03 2.4800602559809470e-03 10 9.1621436209821765e-03 -8.4649837337379286e-03 -5.1630762704066675e-03 11 -1.5380450306372762e-03 -3.6245459146656909e-04 1.0970785179869416e-03 12 4.7009785988860487e-04 -1.7852474654915840e-04 -1.0041105195321238e-03 13 -1.3676374308644679e-03 2.4251868390180345e-03 -1.4863081641866761e-04 14 2.1647711789067130e-03 -1.7677965875888299e-03 8.2070745763941990e-04 15 1.2143346629420879e-04 -3.5692165092067649e-03 1.3838502390075150e-03 16 4.8510041880244327e-03 -3.0509429428232072e-03 -1.3056972915983000e-02 17 -3.5702945874553139e-03 2.6477278536451991e-03 1.0238731838759686e-02 18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04 19 -6.9919768291957119e-04 -3.6060777270430031e-03 4.2833405289822791e-03 20 4.7777805013736515e-03 5.1003745845520452e-03 1.8002873923729241e-03 21 -9.5568188553430398e-04 1.6594630943762931e-04 -1.8199788009966615e-04 22 -3.3137518957653462e-03 -2.8683968287936054e-03 3.6384389958326871e-03 23 2.4209481134686401e-04 -4.5457709985051130e-03 2.7663581642115042e-03 24 2.5447450568861086e-04 4.8412447786110117e-04 -4.8021914527341357e-04 25 4.3722771097312743e-03 -4.5184411669545515e-03 2.5200952006556795e-03 26 -1.9250110555001179e-03 -3.0342169883610837e-03 3.5062814567984532e-03 27 -2.6510179146429716e-04 3.6306203629019116e-04 -5.6235585400647747e-04 28 -2.3068708109787484e-04 -8.5663070212203200e-04 2.1302563179109169e-03 29 -2.5054744388303732e-03 -1.6773997805290820e-04 2.8436699761004796e-03 ...
unittest/force-styles/tests/fix-timestep-npt_tri.yaml 0 → 100644 +77 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Sat Aug 8 22:47:04 202 epsilon: 5e-12 prerequisites: ! | atom full pair lj/cut bond harmonic angle harmonic fix npt pre_commands: ! "" post_commands: ! | change_box all triclinic fix move solute npt temp 100.0 100.0 1.0 tri 1.0 1.0 100.0 input_file: in.fourmol natoms: 29 run_pos: ! |2 1 -6.0733507575023804e-01 2.6998452647745372e+00 -1.3462682443607576e-01 2 -1.2623036068472260e-02 3.1821199819816561e+00 -8.7638543956682113e-01 3 -1.0194781413018150e+00 1.3992686459259529e+00 -6.2838144293555231e-01 4 -1.9353673151282171e+00 1.6493568343041032e+00 -1.3077253460074338e+00 5 -1.2275613781460679e+00 1.0957956716624286e+00 4.8272577671981587e-01 6 1.1474863645116073e-02 3.7433196678251068e-01 -1.3143017472045200e+00 7 9.7823971619040329e-02 7.1407060501841535e-02 -2.6593096947419257e+00 8 9.6160942098071356e-01 -3.9083019314079515e-01 -6.6030370573179020e-01 9 1.1682973629947373e+00 -1.3570629509524856e-01 3.4747724945011527e-01 10 1.8842300486163293e+00 -1.3911155060016975e+00 -1.0092500838826917e+00 11 1.6445651732664421e+00 -1.9687786796271345e+00 -1.9960515508003072e+00 12 2.8709524614282618e+00 -4.0777466574795174e-01 -1.7093546639727313e+00 13 3.9637378925985196e+00 -8.2844897044935895e-01 -1.7283629119394988e+00 14 2.4594121578546702e+00 -3.4445241085498068e-01 -2.8345312807189087e+00 15 2.8107746567833587e+00 6.8410763321026646e-01 -1.2932662596311424e+00 16 2.5521623849860369e+00 -2.3715314757932440e+00 5.4441360665677507e-02 17 2.0827988459475417e+00 -2.0347137954217418e+00 1.3223399973130689e+00 18 1.9005292584417806e+00 3.2064244841722234e+00 -3.7639822284807254e+00 19 1.2859474508368658e+00 2.7949782744317444e+00 -4.5570683272788575e+00 20 2.5369647656568155e+00 3.8913668666876662e+00 -4.2216992721942495e+00 21 4.9354457087810228e+00 -4.1588824677090841e+00 -3.8783835840191818e+00 22 4.3839727510013375e+00 -4.3063582371289186e+00 -4.7933696256207483e+00 23 5.7881895205370526e+00 -3.6448090983223418e+00 -4.1608998744669039e+00 24 1.7942874281084169e+00 3.4420605206618236e+00 3.4721452870035048e+00 25 9.9645526117363481e-01 3.5611780562485551e+00 2.7713374058822371e+00 26 2.3064865938085024e+00 4.3359510917431185e+00 3.5349623459296531e+00 27 -2.2149562185803084e+00 -4.3672714515449975e+00 2.3384042519684751e+00 28 -3.0292419096358016e+00 -4.0271939729558017e+00 1.7665020947806944e+00 29 -1.5573717751080096e+00 -3.5797673323189239e+00 2.5096667305124960e+00 run_vel: ! |2 1 3.3363266020826551e-03 5.3141368658139697e-03 4.4891639478794886e-04 2 9.6938132949461457e-05 2.2255147199593724e-04 1.1449926599235269e-03 3 -2.5274172127725588e-03 -4.1697079491995687e-03 -7.5746611043947152e-04 4 -2.2430290294594269e-04 -2.9420968814190163e-03 1.6274014251028252e-03 5 -4.3688659359736272e-03 -4.1844759108279140e-03 -3.6890734661678992e-03 6 -1.2454053020448932e-02 1.4320488099081265e-02 7.0393151545418559e-03 7 -4.1076360831802538e-05 -2.2359725847631881e-03 -1.2568751633708717e-02 8 2.9301695042656868e-03 -1.2436246015064874e-03 1.2320843164306839e-02 9 -7.1144999092088816e-04 7.5434711373546608e-04 9.4616813652249280e-04 10 9.3756518593176279e-03 -9.2240655599284127e-03 -5.3333038950149530e-03 11 -1.6137954462361612e-03 -2.7388422041161768e-04 1.7533082396139355e-03 12 5.4623985386149454e-04 -9.7821199398174659e-05 -1.3865875944811695e-03 13 -9.6612956259224420e-04 2.6035924780589454e-03 8.1344301770736111e-05 14 2.2037334418152869e-03 -1.7090701628711482e-03 1.6666200703118420e-03 15 2.5580359145997592e-04 -3.4644148040272643e-03 1.2649844488339247e-03 16 4.1134194081422788e-03 -2.5287748003583318e-03 -1.0915770169621402e-02 17 -2.9732075248867906e-03 2.2347955445824541e-03 8.5628221173953134e-03 18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04 19 -6.9919768291957119e-04 -3.6060777270430031e-03 4.2833405289822791e-03 20 4.7777805013736515e-03 5.1003745845520452e-03 1.8002873923729241e-03 21 -9.5568188553430398e-04 1.6594630943762931e-04 -1.8199788009966615e-04 22 -3.3137518957653462e-03 -2.8683968287936054e-03 3.6384389958326871e-03 23 2.4209481134686401e-04 -4.5457709985051130e-03 2.7663581642115042e-03 24 2.5447450568861086e-04 4.8412447786110117e-04 -4.8021914527341357e-04 25 4.3722771097312743e-03 -4.5184411669545515e-03 2.5200952006556795e-03 26 -1.9250110555001179e-03 -3.0342169883610837e-03 3.5062814567984532e-03 27 -2.6510179146429716e-04 3.6306203629019116e-04 -5.6235585400647747e-04 28 -2.3068708109787484e-04 -8.5663070212203200e-04 2.1302563179109169e-03 29 -2.5054744388303732e-03 -1.6773997805290820e-04 2.8436699761004796e-03 ...
unittest/force-styles/tests/fix-timestep-nve.yaml 0 → 100644 +76 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Sat Aug 8 22:25:04 202 epsilon: 1e-14 prerequisites: ! | atom full pair lj/cut bond harmonic angle harmonic fix nve pre_commands: ! "" post_commands: ! | fix move solute nve input_file: in.fourmol natoms: 29 run_pos: ! |2 1 -2.7045559764772636e-01 2.4912159908661540e+00 -1.6695851750890131e-01 2 3.1004029572800829e-01 2.9612354631162883e+00 -8.5466363035055182e-01 3 -7.0398551409567367e-01 1.2305509955796761e+00 -6.2777526927691529e-01 4 -1.5818159336524433e+00 1.4837407818931854e+00 -1.2538710836034257e+00 5 -9.0719763673143938e-01 9.2652103885754256e-01 3.9954210488744507e-01 6 2.4831720509137747e-01 2.8313021474851946e-01 -1.2314233328432578e+00 7 3.4143527679197477e-01 -2.2646550369995716e-02 -2.5292291416062129e+00 8 1.1743552228749641e+00 -4.8863228576130058e-01 -6.3783432890943681e-01 9 1.3800524229486879e+00 -2.5274721030864977e-01 2.8353985887494298e-01 10 2.0510765219972789e+00 -1.4604063739897442e+00 -9.8323745066910395e-01 11 1.7878031944038735e+00 -1.9921863272595286e+00 -1.8890602447323932e+00 12 3.0063007040474412e+00 -4.9013350497870395e-01 -1.6231898104999232e+00 13 4.0515402959329752e+00 -8.9202011603544384e-01 -1.6400005529743578e+00 14 2.6066963345551839e+00 -4.1789253964855821e-01 -2.6634003608660097e+00 15 2.9695287185765005e+00 5.5422613164855661e-01 -1.2342022021736101e+00 16 2.6747029694779090e+00 -2.4124119054031508e+00 -2.3435746001955464e-02 17 2.2153577785226939e+00 -2.0897985186816044e+00 1.1963150794967707e+00 18 2.1384791188033843e+00 3.0177261773770208e+00 -3.5160827596876225e+00 19 1.5349125211132961e+00 2.6315969880333707e+00 -4.2472859440220647e+00 20 2.7641167828863153e+00 3.6833419064000221e+00 -3.9380850623312638e+00 21 4.9064454390208301e+00 -4.0751205255383196e+00 -3.6215576073601046e+00 22 4.3687453488627543e+00 -4.2054270536772504e+00 -4.4651491269372565e+00 23 5.7374928154769504e+00 -3.5763355905184966e+00 -3.8820297194230728e+00 24 2.0684115301174013e+00 3.1518221747664397e+00 3.1554242678474576e+00 25 1.2998381073113014e+00 3.2755513587518097e+00 2.5092990173114837e+00 26 2.5807438597688113e+00 4.0120175892854135e+00 3.2133398379059099e+00 27 -1.9613581876744359e+00 -4.3556300596085160e+00 2.1101467673534788e+00 28 -2.7406520384725965e+00 -4.0207251278130975e+00 1.5828689861678511e+00 29 -1.3108232656499081e+00 -3.5992986322410760e+00 2.2680459788743503e+00 run_vel: ! |2 1 8.1705745750215355e-03 1.6516406624177568e-02 4.7902269490513868e-03 2 5.4501493264497653e-03 5.1791699524041815e-03 -1.4372931188098787e-03 3 -8.2298293869533436e-03 -1.2926551603583580e-02 -4.0984178763235155e-03 4 -3.7699042632974781e-03 -6.5722892095585973e-03 -1.1184640307556036e-03 5 -1.1021961013432620e-02 -9.8906780949598663e-03 -2.8410737767347810e-03 6 -3.9676663388061570e-02 4.6817061143308802e-02 3.7148492456495326e-02 7 9.1034010711748495e-04 -1.0128523385947431e-02 -5.1568251957150528e-02 8 7.9064711492041421e-03 -3.3507255912560113e-03 3.4557098774889522e-02 9 1.5644176103896980e-03 3.7365546026078196e-03 1.5047408831488810e-02 10 2.9201446724707314e-02 -2.9249578666046938e-02 -1.5018077196173912e-02 11 -4.7835962161678980e-03 -3.7481384556453390e-03 -2.3464103658842415e-03 12 2.2696453478564904e-03 -3.4774151000032896e-04 -3.0640766808544008e-03 13 2.7531740679274997e-03 5.8171062119749114e-03 -7.9467451203005246e-04 14 3.5246182394862565e-03 -5.7939995493321060e-03 -3.9478430939281998e-03 15 -1.8547943547235282e-03 -5.8554729996935272e-03 6.2938485237843443e-03 16 1.8681499891767241e-02 -1.3262466107722061e-02 -4.5638651214503466e-02 17 -1.2896270000483427e-02 9.7527665388161232e-03 3.7296535433762990e-02 18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04 19 -6.9919768291957119e-04 -3.6060777270430031e-03 4.2833405289822791e-03 20 4.7777805013736515e-03 5.1003745845520452e-03 1.8002873923729241e-03 21 -9.5568188553430398e-04 1.6594630943762931e-04 -1.8199788009966615e-04 22 -3.3137518957653462e-03 -2.8683968287936054e-03 3.6384389958326871e-03 23 2.4209481134686401e-04 -4.5457709985051130e-03 2.7663581642115042e-03 24 2.5447450568861086e-04 4.8412447786110117e-04 -4.8021914527341357e-04 25 4.3722771097312743e-03 -4.5184411669545515e-03 2.5200952006556795e-03 26 -1.9250110555001179e-03 -3.0342169883610837e-03 3.5062814567984532e-03 27 -2.6510179146429716e-04 3.6306203629019116e-04 -5.6235585400647747e-04 28 -2.3068708109787484e-04 -8.5663070212203200e-04 2.1302563179109169e-03 29 -2.5054744388303732e-03 -1.6773997805290820e-04 2.8436699761004796e-03 ...
