Loading unittest/force-styles/tests/fix-timestep-lineforce.yaml 0 → 100644 +74 −0 Original line number Diff line number Diff line --- lammps_version: 21 Aug 2020 date_generated: Sun Aug 23 07:00:22 202 epsilon: 2e-13 prerequisites: ! | atom full fix lineforce pre_commands: ! "" post_commands: ! | fix move all nve fix test solute lineforce 0.2 -0.2 0.0 input_file: in.fourmol natoms: 29 run_pos: ! |2 1 -2.8353666918474085e-01 2.4789954021539908e+00 -1.7245219279414484e-01 2 3.0850772211005462e-01 2.9596702157478862e+00 -8.4973624579030649e-01 3 -6.9154139084899435e-01 1.2419093013965214e+00 -6.2301037840695084e-01 4 -1.5777219980722552e+00 1.4877297466842043e+00 -1.2569536794947382e+00 5 -8.9686176133721041e-01 9.3667375360152727e-01 4.0241536507077341e-01 6 2.4187643018172986e-01 2.8137527281719688e-01 -1.2827179207187822e+00 7 3.4888968696070871e-01 -1.9574766140810270e-02 -2.4648556750396611e+00 8 1.1700700116485798e+00 -4.9055203303004813e-01 -6.7629554485072030e-01 9 1.3769323892363057e+00 -2.5567637681710637e-01 2.7099996788468578e-01 10 2.0526081046054685e+00 -1.4605856500750340e+00 -9.6780199739855188e-01 11 1.7911209497442566e+00 -1.9890450206583337e+00 -1.8898979422949340e+00 12 3.0055690902342054e+00 -4.9090665327583782e-01 -1.6214600836782489e+00 13 4.0510600872445934e+00 -8.9249308161122709e-01 -1.6400112165858416e+00 14 2.6058091627026663e+00 -4.1879945017308817e-01 -2.6633080461170948e+00 15 2.9696270360512345e+00 5.5432631234811802e-01 -1.2373574916512289e+00 16 2.6751050508359362e+00 -2.4202544317913657e+00 3.5897467774208235e-02 17 2.2147336796985106e+00 -2.0839825355487163e+00 1.1508647411842645e+00 18 2.1369701668211705e+00 3.0158507354092841e+00 -3.5179348300192350e+00 19 1.5355837133162105e+00 2.6255292349750459e+00 -4.2353987775013850e+00 20 2.7727573004706496e+00 3.6923910448203534e+00 -3.9330842458549418e+00 21 4.9040128085316370e+00 -4.0752348182698377e+00 -3.6210314723588679e+00 22 4.3582355554781591e+00 -4.2126119427718338e+00 -4.4612844197357928e+00 23 5.7439382850104428e+00 -3.5821957939485429e+00 -3.8766361296721872e+00 24 2.0689243588423927e+00 3.1513346915841480e+00 3.1550389769341858e+00 25 1.3045351340377842e+00 3.2665125710540139e+00 2.5111855277442325e+00 26 2.5809237403652370e+00 4.0117602606236726e+00 3.2212060530288817e+00 27 -1.9611343133872607e+00 -4.3563411934982685e+00 2.1098293112403503e+00 28 -2.7473562684628376e+00 -4.0200819932583673e+00 1.5830052163452122e+00 29 -1.3126000190823151e+00 -3.5962518040270703e+00 2.2746342468932106e+00 run_vel: ! |2 1 -4.3140527484594746e-03 5.6824341135763229e-03 -2.2179517633030531e-04 2 3.8387318479547123e-03 3.5028638595743628e-03 3.5805549693846352e-03 3 3.5549115594213148e-03 -3.2177232397003451e-03 -3.3618185901550799e-04 4 4.2062914030212880e-04 -2.6027036234744037e-03 -4.1204974953432108e-03 5 -5.9826989976337309e-04 1.7242911336143920e-04 6.9023177964912290e-05 6 -4.7030037731245006e-02 4.7996436258913769e-02 7.9574303350202582e-04 7 8.9195030470518074e-03 -9.7975304477113234e-03 -7.7217630460203659e-04 8 3.4583643953017412e-03 -3.8822039017500556e-03 1.5134641148324972e-04 9 -1.9735549817944953e-03 5.6026263271721452e-04 1.1117602907112732e-03 10 3.1245782059958940e-02 -3.0300390245723133e-02 -2.3336234361093645e-04 11 -1.2906159323544824e-03 -6.0806795363026894e-04 -2.9176389881837113e-03 12 1.5681117851482783e-03 -1.1326873111619808e-03 -1.2971152622619948e-03 13 2.2505263784070363e-03 5.3292797807106404e-03 -7.8324487687854666e-04 14 2.5779062957764927e-03 -6.7818833640233989e-03 -3.9333461173944500e-03 15 -1.7570865506312888e-03 -5.7533503541043916e-03 3.2037919043360571e-03 16 2.2661700215489858e-02 -2.3258581693297874e-02 1.4945658875149626e-03 17 -1.6313130994007091e-02 1.7336410599341715e-02 8.3495414466050911e-04 18 -8.0066494115686076e-04 -8.6271629743541454e-04 -1.4482968680445980e-03 19 1.2452384863200344e-03 -2.5061108181328616e-03 7.2998640410367197e-03 20 3.5930057707802038e-03 3.6938856855613894e-03 3.2322734443129349e-03 21 -1.4689196610081362e-03 -2.7352321971665781e-04 7.0581358845536485e-04 22 -7.0694198609778059e-03 -4.2577149778400721e-03 2.8079095995765845e-04 23 6.0446964813450615e-03 -1.4000131942163694e-03 2.5819753239915600e-03 24 3.1926486529862619e-04 -9.9445497704521131e-04 1.5000285732363959e-04 25 1.3789932399959270e-04 -4.4335885499470640e-03 -8.1807734292074145e-04 26 2.0485906041322823e-03 2.7813360325769916e-03 4.3245729568679604e-03 27 4.5604051689362323e-04 -1.0305530019109705e-03 2.1187997350255913e-04 28 -6.2544521154417818e-03 1.4127710799290672e-03 -1.8429821887643318e-03 29 6.4110640450759117e-04 3.1273431034146669e-03 3.7253671510608082e-03 ... unittest/force-styles/tests/fix-timestep-nve_noforce.yaml 0 → 100644 +73 −0 Original line number Diff line number Diff line --- lammps_version: 21 Aug 2020 date_generated: Sun Aug 23 06:57:37 202 epsilon: 1e-14 prerequisites: ! | atom full fix nve/noforce pre_commands: ! "" post_commands: ! | fix test solute nve/noforce input_file: in.fourmol natoms: 29 run_pos: ! |2 1 -2.7837948059450057e-01 2.4738382135637509e+00 -1.7245219279414484e-01 2 3.0739674554684748e-01 2.9607811923110940e+00 -8.4973624579030649e-01 3 -6.9690113701142686e-01 1.2472690475589543e+00 -6.2301037840695084e-01 4 -1.5790179883709534e+00 1.4890257369829027e+00 -1.2569536794947382e+00 5 -8.9737778320591355e-01 9.3718977547023008e-01 4.0241536507077341e-01 6 2.9350779927946186e-01 2.2974390371946465e-01 -1.2827179207187822e+00 7 3.3997795272945847e-01 -1.0663031909560207e-02 -2.4648556750396611e+00 8 1.1648999228107455e+00 -4.8538194419221331e-01 -6.7629554485072030e-01 9 1.3802410900047160e+00 -2.5898507758551664e-01 2.7099996788468578e-01 10 2.0194285352292209e+00 -1.4274060806987843e+00 -9.6780199739855188e-01 11 1.7922384975531884e+00 -1.9901625684672659e+00 -1.8898979422949340e+00 12 3.0051949545921595e+00 -4.9053251763379130e-01 -1.6214600836782489e+00 13 4.0528782906288381e+00 -8.9431128499547308e-01 -1.6400112165858416e+00 14 2.6030385373167326e+00 -4.1602882478715481e-01 -2.6633080461170948e+00 15 2.9669711835025847e+00 5.5698216489676589e-01 -1.2373574916512289e+00 16 2.6515619929959935e+00 -2.3967113739514225e+00 3.5897467774208235e-02 17 2.2323103228818271e+00 -2.1015591787320327e+00 1.1508647411842645e+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 7.7867804888392077e-04 5.8970331623292821e-04 -2.2179517633030531e-04 2 2.7129529964126462e-03 4.6286427111164284e-03 3.5805549693846352e-03 3 -1.2736791029204805e-03 1.6108674226414498e-03 -3.3618185901550799e-04 4 -9.2828595122009308e-04 -1.2537885319521818e-03 -4.1204974953432108e-03 5 -1.1800848061603740e-03 7.5424401975844038e-04 6.9023177964912290e-05 6 -3.0914004879905335e-04 1.2755385764678133e-03 7.9574303350202582e-04 7 -1.1037894966874103e-04 -7.6764845099077425e-04 -7.7217630460203659e-04 8 3.9060281273221989e-04 -8.1444231918053418e-04 1.5134641148324972e-04 9 1.2475530960659720e-03 -2.6608454451432528e-03 1.1117602907112732e-03 10 4.5008983776042893e-04 4.9530197647538077e-04 -2.3336234361093645e-04 11 -3.6977669078869707e-04 -1.5289071951960539e-03 -2.9176389881837113e-03 12 1.0850834530183159e-03 -6.4965897903201833e-04 -1.2971152622619948e-03 13 4.0754559196230639e-03 3.5043502394946119e-03 -7.8324487687854666e-04 14 -1.3837220448746613e-04 -4.0656048637594394e-03 -3.9333461173944500e-03 15 -4.3301707382721859e-03 -3.1802661664634938e-03 3.2037919043360571e-03 16 -9.6715751018414326e-05 -5.0016572678960377e-04 1.4945658875149626e-03 17 6.5692180538157174e-04 3.6635779995305095e-04 8.3495414466050911e-04 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-planeforce.yaml 0 → 100644 +74 −0 Original line number Diff line number Diff line --- lammps_version: 21 Aug 2020 date_generated: Sun Aug 23 06:59:27 202 epsilon: 2e-13 prerequisites: ! | atom full fix planeforce pre_commands: ! "" post_commands: ! | fix move all nve fix test solute planeforce 0.2 -0.2 0.0 input_file: in.fourmol natoms: 29 run_pos: ! |2 1 -2.6559250608948198e-01 2.4866251880687686e+00 -1.6684907821259493e-01 2 3.0894248567257443e-01 2.9623269324368215e+00 -8.5471578048442831e-01 3 -7.0892482211965979e-01 1.2352453624507214e+00 -6.2804353948775615e-01 4 -1.5830750558060256e+00 1.4849686695478295e+00 -1.2539070822373102e+00 5 -9.0763204532649755e-01 9.2693551334964608e-01 3.9953316238314557e-01 6 2.9718636757944272e-01 2.3342247201944555e-01 -1.2334862179386896e+00 7 3.3460027394575914e-01 -1.6040710693259661e-02 -2.5306890435744918e+00 8 1.1685636323889985e+00 -4.8171823461395979e-01 -6.3364693715073439e-01 9 1.3833025276963107e+00 -2.5592363989392164e-01 2.8365380001980212e-01 10 2.0186187410024923e+00 -1.4282158749255123e+00 -9.8393321048953186e-01 11 1.7890806725221933e+00 -1.9933203934982626e+00 -1.8889525823468674e+00 12 3.0059397089398021e+00 -4.8978776328614831e-01 -1.6231871953501040e+00 13 4.0533013035365251e+00 -8.9388827208778809e-01 -1.6399704985504611e+00 14 2.6039508000277740e+00 -4.1511656207611353e-01 -2.6634002860545309e+00 15 2.9668936850980145e+00 5.5690466649219494e-01 -1.2342439813304109e+00 16 2.6554008477025515e+00 -2.3928725192448654e+00 -2.5674439315281843e-02 17 2.2296263051408687e+00 -2.1042431964729911e+00 1.1979359551203994e+00 18 2.1369701718539162e+00 3.0158507411793063e+00 -3.5179348339783845e+00 19 1.5355837137705859e+00 2.6255292355167890e+00 -4.2353987780701674e+00 20 2.7727573005921551e+00 3.6923910449471298e+00 -3.9330842459106692e+00 21 4.9040128085232855e+00 -4.0752348183075613e+00 -3.6210314726839350e+00 22 4.3582355554693981e+00 -4.2126119427671851e+00 -4.4612844197316370e+00 23 5.7439382850042371e+00 -3.5821957939442086e+00 -3.8766361296745004e+00 24 2.0689243583179064e+00 3.1513346905938642e+00 3.1550389752899344e+00 25 1.3045351331735675e+00 3.2665125703980338e+00 2.5111855255651467e+00 26 2.5809237402685787e+00 4.0117602605304583e+00 3.2212060528956670e+00 27 -1.9611343130572774e+00 -4.3563411931836100e+00 2.1098293114766458e+00 28 -2.7473562684343000e+00 -4.0200819932242773e+00 1.5830052163335984e+00 29 -1.3126000190933165e+00 -3.5962518038945435e+00 2.2746342468225560e+00 run_vel: ! |2 1 1.2684230994165607e-02 1.2495256261514619e-02 4.9930344501754736e-03 2 4.3518220414975614e-03 6.2675117562013419e-03 -1.5418810814943006e-03 3 -1.2234130921634355e-02 -9.3495843960724277e-03 -4.6324540534036238e-03 4 -5.0386193262248391e-03 -5.3641219069569283e-03 -1.1886832268516150e-03 5 -1.1443756309854350e-02 -9.5094274839355366e-03 -2.8606259908498174e-03 6 1.9687920319066405e-03 3.5534706571735291e-03 3.2968368883068665e-02 7 -4.4609712390029990e-03 -5.1182407403250344e-03 -5.3884713264266998e-02 8 3.9019842162219044e-03 2.6969390843091471e-03 4.2232422670644892e-02 9 4.7081329435379928e-03 7.9973440232876945e-04 1.5395337548004654e-02 10 -3.0261769585336135e-04 -2.5740555713842149e-04 -1.6356926331032737e-02 11 -3.5476678248804613e-03 -4.7067983292878183e-03 -2.1440510485219223e-03 12 1.8144360490014990e-03 7.9693616951164063e-05 -3.0607029773290864e-03 13 4.4624855231916059e-03 3.8913798430631526e-03 -7.3471490153043995e-04 14 8.5951634791463845e-04 -3.0677163113573365e-03 -3.9476830462698825e-03 15 -4.3865629825187444e-03 -3.2366584107100553e-03 6.2106171937144185e-03 16 3.0917841316903611e-03 2.6883341559191675e-03 -4.9093430472400619e-02 17 -1.5592872047137272e-03 -1.8498512101422430e-03 3.9767639007755935e-02 18 -8.0065510115642151e-04 -8.6270510525007294e-04 -1.4483045867941069e-03 19 1.2452394050314463e-03 -2.5061097539385720e-03 7.2998629486265044e-03 20 3.5930060787009634e-03 3.6938860117779037e-03 3.2322732684341988e-03 21 -1.4689196268240781e-03 -2.7352333342171262e-04 7.0581285552551100e-04 22 -7.0694198802010982e-03 -4.2577149698438668e-03 2.8079095849804981e-04 23 6.0446964726305220e-03 -1.4000131857275601e-03 2.5819753138166994e-03 24 3.1926383007563959e-04 -9.9445695130458991e-04 1.4999956095861883e-04 25 1.3789758971327935e-04 -4.4335898697816581e-03 -8.1808174043568002e-04 26 2.0485903968908386e-03 2.7813358254351185e-03 4.3245726870644327e-03 27 4.5604117355176098e-04 -1.0305523817712768e-03 2.1188043533291564e-04 28 -6.2544520533999292e-03 1.4127711444285823e-03 -1.8429822080647299e-03 29 6.4110639769257973e-04 3.1273433780430434e-03 3.7253670085370728e-03 ... 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unittest/force-styles/tests/fix-timestep-lineforce.yaml 0 → 100644 +74 −0 Original line number Diff line number Diff line --- lammps_version: 21 Aug 2020 date_generated: Sun Aug 23 07:00:22 202 epsilon: 2e-13 prerequisites: ! | atom full fix lineforce pre_commands: ! "" post_commands: ! | fix move all nve fix test solute lineforce 0.2 -0.2 0.0 input_file: in.fourmol natoms: 29 run_pos: ! |2 1 -2.8353666918474085e-01 2.4789954021539908e+00 -1.7245219279414484e-01 2 3.0850772211005462e-01 2.9596702157478862e+00 -8.4973624579030649e-01 3 -6.9154139084899435e-01 1.2419093013965214e+00 -6.2301037840695084e-01 4 -1.5777219980722552e+00 1.4877297466842043e+00 -1.2569536794947382e+00 5 -8.9686176133721041e-01 9.3667375360152727e-01 4.0241536507077341e-01 6 2.4187643018172986e-01 2.8137527281719688e-01 -1.2827179207187822e+00 7 3.4888968696070871e-01 -1.9574766140810270e-02 -2.4648556750396611e+00 8 1.1700700116485798e+00 -4.9055203303004813e-01 -6.7629554485072030e-01 9 1.3769323892363057e+00 -2.5567637681710637e-01 2.7099996788468578e-01 10 2.0526081046054685e+00 -1.4605856500750340e+00 -9.6780199739855188e-01 11 1.7911209497442566e+00 -1.9890450206583337e+00 -1.8898979422949340e+00 12 3.0055690902342054e+00 -4.9090665327583782e-01 -1.6214600836782489e+00 13 4.0510600872445934e+00 -8.9249308161122709e-01 -1.6400112165858416e+00 14 2.6058091627026663e+00 -4.1879945017308817e-01 -2.6633080461170948e+00 15 2.9696270360512345e+00 5.5432631234811802e-01 -1.2373574916512289e+00 16 2.6751050508359362e+00 -2.4202544317913657e+00 3.5897467774208235e-02 17 2.2147336796985106e+00 -2.0839825355487163e+00 1.1508647411842645e+00 18 2.1369701668211705e+00 3.0158507354092841e+00 -3.5179348300192350e+00 19 1.5355837133162105e+00 2.6255292349750459e+00 -4.2353987775013850e+00 20 2.7727573004706496e+00 3.6923910448203534e+00 -3.9330842458549418e+00 21 4.9040128085316370e+00 -4.0752348182698377e+00 -3.6210314723588679e+00 22 4.3582355554781591e+00 -4.2126119427718338e+00 -4.4612844197357928e+00 23 5.7439382850104428e+00 -3.5821957939485429e+00 -3.8766361296721872e+00 24 2.0689243588423927e+00 3.1513346915841480e+00 3.1550389769341858e+00 25 1.3045351340377842e+00 3.2665125710540139e+00 2.5111855277442325e+00 26 2.5809237403652370e+00 4.0117602606236726e+00 3.2212060530288817e+00 27 -1.9611343133872607e+00 -4.3563411934982685e+00 2.1098293112403503e+00 28 -2.7473562684628376e+00 -4.0200819932583673e+00 1.5830052163452122e+00 29 -1.3126000190823151e+00 -3.5962518040270703e+00 2.2746342468932106e+00 run_vel: ! |2 1 -4.3140527484594746e-03 5.6824341135763229e-03 -2.2179517633030531e-04 2 3.8387318479547123e-03 3.5028638595743628e-03 3.5805549693846352e-03 3 3.5549115594213148e-03 -3.2177232397003451e-03 -3.3618185901550799e-04 4 4.2062914030212880e-04 -2.6027036234744037e-03 -4.1204974953432108e-03 5 -5.9826989976337309e-04 1.7242911336143920e-04 6.9023177964912290e-05 6 -4.7030037731245006e-02 4.7996436258913769e-02 7.9574303350202582e-04 7 8.9195030470518074e-03 -9.7975304477113234e-03 -7.7217630460203659e-04 8 3.4583643953017412e-03 -3.8822039017500556e-03 1.5134641148324972e-04 9 -1.9735549817944953e-03 5.6026263271721452e-04 1.1117602907112732e-03 10 3.1245782059958940e-02 -3.0300390245723133e-02 -2.3336234361093645e-04 11 -1.2906159323544824e-03 -6.0806795363026894e-04 -2.9176389881837113e-03 12 1.5681117851482783e-03 -1.1326873111619808e-03 -1.2971152622619948e-03 13 2.2505263784070363e-03 5.3292797807106404e-03 -7.8324487687854666e-04 14 2.5779062957764927e-03 -6.7818833640233989e-03 -3.9333461173944500e-03 15 -1.7570865506312888e-03 -5.7533503541043916e-03 3.2037919043360571e-03 16 2.2661700215489858e-02 -2.3258581693297874e-02 1.4945658875149626e-03 17 -1.6313130994007091e-02 1.7336410599341715e-02 8.3495414466050911e-04 18 -8.0066494115686076e-04 -8.6271629743541454e-04 -1.4482968680445980e-03 19 1.2452384863200344e-03 -2.5061108181328616e-03 7.2998640410367197e-03 20 3.5930057707802038e-03 3.6938856855613894e-03 3.2322734443129349e-03 21 -1.4689196610081362e-03 -2.7352321971665781e-04 7.0581358845536485e-04 22 -7.0694198609778059e-03 -4.2577149778400721e-03 2.8079095995765845e-04 23 6.0446964813450615e-03 -1.4000131942163694e-03 2.5819753239915600e-03 24 3.1926486529862619e-04 -9.9445497704521131e-04 1.5000285732363959e-04 25 1.3789932399959270e-04 -4.4335885499470640e-03 -8.1807734292074145e-04 26 2.0485906041322823e-03 2.7813360325769916e-03 4.3245729568679604e-03 27 4.5604051689362323e-04 -1.0305530019109705e-03 2.1187997350255913e-04 28 -6.2544521154417818e-03 1.4127710799290672e-03 -1.8429821887643318e-03 29 6.4110640450759117e-04 3.1273431034146669e-03 3.7253671510608082e-03 ...
unittest/force-styles/tests/fix-timestep-nve_noforce.yaml 0 → 100644 +73 −0 Original line number Diff line number Diff line --- lammps_version: 21 Aug 2020 date_generated: Sun Aug 23 06:57:37 202 epsilon: 1e-14 prerequisites: ! | atom full fix nve/noforce pre_commands: ! "" post_commands: ! | fix test solute nve/noforce input_file: in.fourmol natoms: 29 run_pos: ! |2 1 -2.7837948059450057e-01 2.4738382135637509e+00 -1.7245219279414484e-01 2 3.0739674554684748e-01 2.9607811923110940e+00 -8.4973624579030649e-01 3 -6.9690113701142686e-01 1.2472690475589543e+00 -6.2301037840695084e-01 4 -1.5790179883709534e+00 1.4890257369829027e+00 -1.2569536794947382e+00 5 -8.9737778320591355e-01 9.3718977547023008e-01 4.0241536507077341e-01 6 2.9350779927946186e-01 2.2974390371946465e-01 -1.2827179207187822e+00 7 3.3997795272945847e-01 -1.0663031909560207e-02 -2.4648556750396611e+00 8 1.1648999228107455e+00 -4.8538194419221331e-01 -6.7629554485072030e-01 9 1.3802410900047160e+00 -2.5898507758551664e-01 2.7099996788468578e-01 10 2.0194285352292209e+00 -1.4274060806987843e+00 -9.6780199739855188e-01 11 1.7922384975531884e+00 -1.9901625684672659e+00 -1.8898979422949340e+00 12 3.0051949545921595e+00 -4.9053251763379130e-01 -1.6214600836782489e+00 13 4.0528782906288381e+00 -8.9431128499547308e-01 -1.6400112165858416e+00 14 2.6030385373167326e+00 -4.1602882478715481e-01 -2.6633080461170948e+00 15 2.9669711835025847e+00 5.5698216489676589e-01 -1.2373574916512289e+00 16 2.6515619929959935e+00 -2.3967113739514225e+00 3.5897467774208235e-02 17 2.2323103228818271e+00 -2.1015591787320327e+00 1.1508647411842645e+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 7.7867804888392077e-04 5.8970331623292821e-04 -2.2179517633030531e-04 2 2.7129529964126462e-03 4.6286427111164284e-03 3.5805549693846352e-03 3 -1.2736791029204805e-03 1.6108674226414498e-03 -3.3618185901550799e-04 4 -9.2828595122009308e-04 -1.2537885319521818e-03 -4.1204974953432108e-03 5 -1.1800848061603740e-03 7.5424401975844038e-04 6.9023177964912290e-05 6 -3.0914004879905335e-04 1.2755385764678133e-03 7.9574303350202582e-04 7 -1.1037894966874103e-04 -7.6764845099077425e-04 -7.7217630460203659e-04 8 3.9060281273221989e-04 -8.1444231918053418e-04 1.5134641148324972e-04 9 1.2475530960659720e-03 -2.6608454451432528e-03 1.1117602907112732e-03 10 4.5008983776042893e-04 4.9530197647538077e-04 -2.3336234361093645e-04 11 -3.6977669078869707e-04 -1.5289071951960539e-03 -2.9176389881837113e-03 12 1.0850834530183159e-03 -6.4965897903201833e-04 -1.2971152622619948e-03 13 4.0754559196230639e-03 3.5043502394946119e-03 -7.8324487687854666e-04 14 -1.3837220448746613e-04 -4.0656048637594394e-03 -3.9333461173944500e-03 15 -4.3301707382721859e-03 -3.1802661664634938e-03 3.2037919043360571e-03 16 -9.6715751018414326e-05 -5.0016572678960377e-04 1.4945658875149626e-03 17 6.5692180538157174e-04 3.6635779995305095e-04 8.3495414466050911e-04 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-planeforce.yaml 0 → 100644 +74 −0 Original line number Diff line number Diff line --- lammps_version: 21 Aug 2020 date_generated: Sun Aug 23 06:59:27 202 epsilon: 2e-13 prerequisites: ! | atom full fix planeforce pre_commands: ! "" post_commands: ! | fix move all nve fix test solute planeforce 0.2 -0.2 0.0 input_file: in.fourmol natoms: 29 run_pos: ! |2 1 -2.6559250608948198e-01 2.4866251880687686e+00 -1.6684907821259493e-01 2 3.0894248567257443e-01 2.9623269324368215e+00 -8.5471578048442831e-01 3 -7.0892482211965979e-01 1.2352453624507214e+00 -6.2804353948775615e-01 4 -1.5830750558060256e+00 1.4849686695478295e+00 -1.2539070822373102e+00 5 -9.0763204532649755e-01 9.2693551334964608e-01 3.9953316238314557e-01 6 2.9718636757944272e-01 2.3342247201944555e-01 -1.2334862179386896e+00 7 3.3460027394575914e-01 -1.6040710693259661e-02 -2.5306890435744918e+00 8 1.1685636323889985e+00 -4.8171823461395979e-01 -6.3364693715073439e-01 9 1.3833025276963107e+00 -2.5592363989392164e-01 2.8365380001980212e-01 10 2.0186187410024923e+00 -1.4282158749255123e+00 -9.8393321048953186e-01 11 1.7890806725221933e+00 -1.9933203934982626e+00 -1.8889525823468674e+00 12 3.0059397089398021e+00 -4.8978776328614831e-01 -1.6231871953501040e+00 13 4.0533013035365251e+00 -8.9388827208778809e-01 -1.6399704985504611e+00 14 2.6039508000277740e+00 -4.1511656207611353e-01 -2.6634002860545309e+00 15 2.9668936850980145e+00 5.5690466649219494e-01 -1.2342439813304109e+00 16 2.6554008477025515e+00 -2.3928725192448654e+00 -2.5674439315281843e-02 17 2.2296263051408687e+00 -2.1042431964729911e+00 1.1979359551203994e+00 18 2.1369701718539162e+00 3.0158507411793063e+00 -3.5179348339783845e+00 19 1.5355837137705859e+00 2.6255292355167890e+00 -4.2353987780701674e+00 20 2.7727573005921551e+00 3.6923910449471298e+00 -3.9330842459106692e+00 21 4.9040128085232855e+00 -4.0752348183075613e+00 -3.6210314726839350e+00 22 4.3582355554693981e+00 -4.2126119427671851e+00 -4.4612844197316370e+00 23 5.7439382850042371e+00 -3.5821957939442086e+00 -3.8766361296745004e+00 24 2.0689243583179064e+00 3.1513346905938642e+00 3.1550389752899344e+00 25 1.3045351331735675e+00 3.2665125703980338e+00 2.5111855255651467e+00 26 2.5809237402685787e+00 4.0117602605304583e+00 3.2212060528956670e+00 27 -1.9611343130572774e+00 -4.3563411931836100e+00 2.1098293114766458e+00 28 -2.7473562684343000e+00 -4.0200819932242773e+00 1.5830052163335984e+00 29 -1.3126000190933165e+00 -3.5962518038945435e+00 2.2746342468225560e+00 run_vel: ! |2 1 1.2684230994165607e-02 1.2495256261514619e-02 4.9930344501754736e-03 2 4.3518220414975614e-03 6.2675117562013419e-03 -1.5418810814943006e-03 3 -1.2234130921634355e-02 -9.3495843960724277e-03 -4.6324540534036238e-03 4 -5.0386193262248391e-03 -5.3641219069569283e-03 -1.1886832268516150e-03 5 -1.1443756309854350e-02 -9.5094274839355366e-03 -2.8606259908498174e-03 6 1.9687920319066405e-03 3.5534706571735291e-03 3.2968368883068665e-02 7 -4.4609712390029990e-03 -5.1182407403250344e-03 -5.3884713264266998e-02 8 3.9019842162219044e-03 2.6969390843091471e-03 4.2232422670644892e-02 9 4.7081329435379928e-03 7.9973440232876945e-04 1.5395337548004654e-02 10 -3.0261769585336135e-04 -2.5740555713842149e-04 -1.6356926331032737e-02 11 -3.5476678248804613e-03 -4.7067983292878183e-03 -2.1440510485219223e-03 12 1.8144360490014990e-03 7.9693616951164063e-05 -3.0607029773290864e-03 13 4.4624855231916059e-03 3.8913798430631526e-03 -7.3471490153043995e-04 14 8.5951634791463845e-04 -3.0677163113573365e-03 -3.9476830462698825e-03 15 -4.3865629825187444e-03 -3.2366584107100553e-03 6.2106171937144185e-03 16 3.0917841316903611e-03 2.6883341559191675e-03 -4.9093430472400619e-02 17 -1.5592872047137272e-03 -1.8498512101422430e-03 3.9767639007755935e-02 18 -8.0065510115642151e-04 -8.6270510525007294e-04 -1.4483045867941069e-03 19 1.2452394050314463e-03 -2.5061097539385720e-03 7.2998629486265044e-03 20 3.5930060787009634e-03 3.6938860117779037e-03 3.2322732684341988e-03 21 -1.4689196268240781e-03 -2.7352333342171262e-04 7.0581285552551100e-04 22 -7.0694198802010982e-03 -4.2577149698438668e-03 2.8079095849804981e-04 23 6.0446964726305220e-03 -1.4000131857275601e-03 2.5819753138166994e-03 24 3.1926383007563959e-04 -9.9445695130458991e-04 1.4999956095861883e-04 25 1.3789758971327935e-04 -4.4335898697816581e-03 -8.1808174043568002e-04 26 2.0485903968908386e-03 2.7813358254351185e-03 4.3245726870644327e-03 27 4.5604117355176098e-04 -1.0305523817712768e-03 2.1188043533291564e-04 28 -6.2544520533999292e-03 1.4127711444285823e-03 -1.8429822080647299e-03 29 6.4110639769257973e-04 3.1273433780430434e-03 3.7253670085370728e-03 ...
