Loading unittest/force-styles/tests/fix-timestep-momentum.yaml 0 → 100644 +74 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Wed Aug 19 14:56:05 202 epsilon: 1e-14 prerequisites: ! | atom full fix momentum pre_commands: ! "" post_commands: ! | fix move all nve fix test solute momentum 4 linear 1 1 1 angular rescale input_file: in.fourmol natoms: 29 run_pos: ! |2 1 -2.7092515033692477e-01 2.4909547171567490e+00 -1.6650992918211599e-01 2 3.0954549988676433e-01 2.9611416290394881e+00 -8.5411950217716393e-01 3 -7.0431792995848175e-01 1.2303187570596474e+00 -6.2754011103355645e-01 4 -1.5821522818499767e+00 1.4835219381658982e+00 -1.2536248061435553e+00 5 -9.0753313494283860e-01 9.2610421400699017e-01 3.9972148655336559e-01 6 2.4810270293053555e-01 2.8310251552593213e-01 -1.2313122853456071e+00 7 3.4128930295285081e-01 -2.2476292538227062e-02 -2.5291651920281844e+00 8 1.1741971987803124e+00 -4.8867181447314112e-01 -6.3781284375079017e-01 9 1.3798402136907204e+00 -2.5291599400215098e-01 2.8360404837916814e-01 10 2.0510248340781456e+00 -1.4603119912874782e+00 -9.8334408772854798e-01 11 1.7878340499906251e+00 -1.9919672711077894e+00 -1.8892624915574769e+00 12 3.0061739654045461e+00 -4.8983606213249270e-01 -1.6231114207152253e+00 13 4.0514549483020454e+00 -8.9161510285045298e-01 -1.6399533074575032e+00 14 2.6065958826476647e+00 -4.1746861259418605e-01 -2.6633228782182292e+00 15 2.9692844634545099e+00 5.5445862375426869e-01 -1.2339555368349708e+00 16 2.6747143873239354e+00 -2.4124125103945868e+00 -2.3678910780687939e-02 17 2.2152990283697127e+00 -2.0900254002918404e+00 1.1961127110799876e+00 18 2.1369701704387509e+00 3.0158507413735784e+00 -3.5179348337521246e+00 19 1.5355837136110213e+00 2.6255292355378788e+00 -4.2353987779926685e+00 20 2.7727573005692370e+00 3.6923910449614499e+00 -3.9330842459148463e+00 21 4.9040128073223732e+00 -4.0752348173024746e+00 -3.6210314709907143e+00 22 4.3582355554441348e+00 -4.2126119427289934e+00 -4.4612844196315846e+00 23 5.7439382849310530e+00 -3.5821957939278879e+00 -3.8766361295938432e+00 24 2.0689243582345447e+00 3.1513346907260744e+00 3.1550389754879204e+00 25 1.3045351331408428e+00 3.2665125705799474e+00 2.5111855257430324e+00 26 2.5809237402709839e+00 4.0117602605482086e+00 3.2212060529094253e+00 27 -1.9611343130335042e+00 -4.3563411931330958e+00 2.1098293115499511e+00 28 -2.7473562684512465e+00 -4.0200819932376648e+00 1.5830052163432808e+00 29 -1.3126000191361060e+00 -3.5962518039478280e+00 2.2746342468735210e+00 run_vel: ! |2 1 7.7005442506551877e-03 1.6254943208678482e-02 5.2391698406439582e-03 2 4.9551716496531390e-03 5.0854323247987695e-03 -8.9320618875762662e-04 3 -8.5622241438673939e-03 -1.3158926269051859e-02 -3.8634909838605675e-03 4 -4.1063467058791185e-03 -6.7914727352814137e-03 -8.7233097556554398e-04 5 -1.1357391107616042e-02 -1.0307731333056340e-02 -2.6620008997986443e-03 6 -3.9891343495354357e-02 4.6788381459479139e-02 3.7259878616184190e-02 7 7.6440155294794422e-04 -9.9578168202591223e-03 -5.1503981227747637e-02 8 7.7481602383358290e-03 -3.3909462811272393e-03 3.4578349442072526e-02 9 1.3519497393498418e-03 3.5673054551750251e-03 1.5111979253235670e-02 10 2.9149953529739807e-02 -2.9154244515251084e-02 -1.5125050483704399e-02 11 -4.7527059304964623e-03 -3.5292468331570128e-03 -2.5486863981522955e-03 12 2.1428332421376153e-03 -5.0254211758299884e-05 -2.9856095438332143e-03 13 2.6677223913325137e-03 6.2221432827748654e-03 -7.4731632349203420e-04 14 3.4241029250251733e-03 -5.3700577020918414e-03 -3.8703343879204050e-03 15 -2.0991482435032353e-03 -5.6230508996015878e-03 6.5404618732815469e-03 16 1.8692958611369770e-02 -1.3262292808347639e-02 -4.5881360301899522e-02 17 -1.2955019770133578e-02 9.5253088675540769e-03 3.7093990195146913e-02 18 -8.0065786143888450e-04 -8.6270469849956098e-04 -1.4483041677008143e-03 19 1.2452390909960223e-03 -2.5061097108460230e-03 7.2998630856396024e-03 20 3.5930060275390276e-03 3.6938860325705287e-03 3.2322732637322096e-03 21 -1.4689220309278663e-03 -2.7352131892528189e-04 7.0581623729667694e-04 22 -7.0694199253179147e-03 -4.2577148934110857e-03 2.8079117556050300e-04 23 6.0446963126470979e-03 -1.4000131627188064e-03 2.5819754838770485e-03 24 3.1926365427529342e-04 -9.9445665072252177e-04 1.4999998574684873e-04 25 1.3789751822613832e-04 -4.4335895024089156e-03 -8.1808136833231562e-04 26 2.0485904030163515e-03 2.7813358630790546e-03 4.3245727163037546e-03 27 4.5604121009814566e-04 -1.0305522934457038e-03 2.1188057606121659e-04 28 -6.2544520858826367e-03 1.4127711184825813e-03 -1.8429821888491355e-03 29 6.4110631499494420e-04 3.1273432734981381e-03 3.7253671097253116e-03 ... unittest/force-styles/tests/fix-timestep-momentum_chunk.yaml 0 → 100644 +75 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Wed Aug 19 15:06:58 202 epsilon: 1e-14 prerequisites: ! | atom full fix momentum/chunk pre_commands: ! "" post_commands: ! | fix move all nve compute chunk all chunk/atom molecule fix test solvent momentum/chunk 4 chunk linear 1 1 1 angular rescale input_file: in.fourmol natoms: 29 run_pos: ! |2 1 -2.7045559776940059e-01 2.4912159905942945e+00 -1.6695851787754792e-01 2 3.1004029573983188e-01 2.9612354631105791e+00 -8.5466363036594983e-01 3 -7.0398551402051845e-01 1.2305509955829790e+00 -6.2777526943157458e-01 4 -1.5818159336498527e+00 1.4837407818931581e+00 -1.2538710836059535e+00 5 -9.0719763672748088e-01 9.2652103885793269e-01 3.9954210488439806e-01 6 2.4831720522392728e-01 2.8313021495830565e-01 -1.2314233331566868e+00 7 3.4143527642025906e-01 -2.2646551012341816e-02 -2.5292291415057555e+00 8 1.1743552228927270e+00 -4.8863228567364331e-01 -6.3783432909342697e-01 9 1.3800524229492390e+00 -2.5274721030435859e-01 2.8353985887000682e-01 10 2.0510765220351503e+00 -1.4604063740164097e+00 -9.8323745079722358e-01 11 1.7878031944362351e+00 -1.9921863272879650e+00 -1.8890602447585003e+00 12 3.0063007039363794e+00 -4.9013350498506214e-01 -1.6231898107164899e+00 13 4.0515402959203435e+00 -8.9202011605777409e-01 -1.6400005529900739e+00 14 2.6066963345537824e+00 -4.1789253965268658e-01 -2.6634003608790460e+00 15 2.9695287185713339e+00 5.5422613165265810e-01 -1.2342022021788850e+00 16 2.6747029695037829e+00 -2.4124119054379340e+00 -2.3435746114550009e-02 17 2.2153577785238219e+00 -2.0897985186931010e+00 1.1963150794533741e+00 18 2.1366105970627123e+00 3.0161599580510399e+00 -3.5187457033771303e+00 19 1.5347324041794299e+00 2.6269830802828062e+00 -4.2364139965880332e+00 20 2.7733999524106205e+00 3.6919554439456537e+00 -3.9335794185327781e+00 21 4.9054080935531896e+00 -4.0749170558994008e+00 -3.6221798333564097e+00 22 4.3598334200959119e+00 -4.2110652924725507e+00 -4.4627584709128509e+00 23 5.7436581434986254e+00 -3.5782602539408330e+00 -3.8762571951349565e+00 24 2.0680638887755789e+00 3.1522780027243096e+00 3.1544857033001050e+00 25 1.3029441343422379e+00 3.2687312534589186e+00 2.5117363129771140e+00 26 2.5824876294880181e+00 4.0113970037463691e+00 3.2187565531279607e+00 27 -1.9611343130357228e+00 -4.3563411931359752e+00 2.1098293115523705e+00 28 -2.7473562684513411e+00 -4.0200819932379330e+00 1.5830052163433954e+00 29 -1.3126000191360072e+00 -3.5962518039483111e+00 2.2746342468737759e+00 run_vel: ! |2 1 8.1705743682217672e-03 1.6516406260336319e-02 4.7902265526728180e-03 2 5.4501493470307926e-03 5.1791699444061756e-03 -1.4372931390219934e-03 3 -8.2298293123878579e-03 -1.2926551614512290e-02 -4.0984180762662524e-03 4 -3.7699042588338477e-03 -6.5722892093522259e-03 -1.1184640351803122e-03 5 -1.1021961003142667e-02 -9.8906780902275216e-03 -2.8410737807552959e-03 6 -3.9676663245182972e-02 4.6817061399691134e-02 3.7148492025503965e-02 7 9.1033955088063920e-04 -1.0128524318392149e-02 -5.1568251854024527e-02 8 7.9064711503765879e-03 -3.3507255030852494e-03 3.4557098539932794e-02 9 1.5644176092493192e-03 3.7365546094037198e-03 1.5047408819177203e-02 10 2.9201446758876440e-02 -2.9249578700648277e-02 -1.5018077360191942e-02 11 -4.7835961770116330e-03 -3.7481384912218460e-03 -2.3464104010745344e-03 12 2.2696451917719684e-03 -3.4774159319509286e-04 -3.0640769620418336e-03 13 2.7531740485974765e-03 5.8171061891998613e-03 -7.9467453244699132e-04 14 3.5246182353144665e-03 -5.7939995507701909e-03 -3.9478431158352766e-03 15 -1.8547943638585198e-03 -5.8554729933366269e-03 6.2938485145085385e-03 16 1.8681499911911231e-02 -1.3262466144640238e-02 -4.5638651340895918e-02 17 -1.2896269995828089e-02 9.7527665190860428e-03 3.7296535378544979e-02 18 -1.1597964643950771e-03 -5.5275601117699602e-04 -2.2596898317004273e-03 19 3.9437769178642850e-04 -1.0524992231078548e-03 6.2843375981024080e-03 20 4.2354440002654982e-03 3.2590603306157590e-03 2.7361770536408364e-03 21 -7.3166083961043220e-05 4.3153693824293766e-05 -4.4291122723026888e-04 22 -5.4710524890446760e-03 -2.7110168901437028e-03 -1.1941441295444857e-03 23 5.7631260838904861e-03 2.5387505366123607e-03 2.9622129851031927e-03 24 -5.4151131048706092e-04 -5.0897084827800265e-05 -4.0258550718128802e-04 25 -1.4539138931934654e-03 -2.2135919688303011e-03 -2.6583939032311793e-04 26 3.6155869873532292e-03 2.4167693664445132e-03 1.8729309544673661e-03 27 4.5604120293354369e-04 -1.0305523026922869e-03 2.1188058381354328e-04 28 -6.2544520861855194e-03 1.4127711176146755e-03 -1.8429821884794262e-03 29 6.4110631527495069e-04 3.1273432719001841e-03 3.7253671105393661e-03 ... unittest/force-styles/tests/fix-timestep-nve_limit.yaml 0 → 100644 +74 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Wed Aug 19 14:50:41 202 epsilon: 1e-14 prerequisites: ! | atom full fix nve/limit pre_commands: ! "" post_commands: ! | fix test solute nve/limit 0.01 input_file: in.fourmol natoms: 29 global_scalar: 28 run_pos: ! |2 1 -2.7045476575499366e-01 2.4912156638184872e+00 -1.6695941488254973e-01 2 3.1004030422415141e-01 2.9612354905349978e+00 -8.5466361481353093e-01 3 -7.0393594490108291e-01 1.2305008035255922e+00 -6.2781378812906086e-01 4 -1.5818172998763622e+00 1.4837434420964457e+00 -1.2538679649106050e+00 5 -9.0719528441302533e-01 9.2651829277376818e-01 3.9954165679702447e-01 6 2.6056670101218099e-01 2.6826291314228440e-01 -1.2454131423495634e+00 7 3.4131519586188186e-01 -2.1332927950157451e-02 -2.5226710871848397e+00 8 1.1745681001086989e+00 -4.8880555510768764e-01 -6.3767047336122595e-01 9 1.3800388768125751e+00 -2.5273044808068107e-01 2.8354022342291846e-01 10 2.0507159009620417e+00 -1.4600439328150543e+00 -9.8304531314454335e-01 11 1.7878036263333670e+00 -1.9921873120582470e+00 -1.8890597602487673e+00 12 3.0063008847742978e+00 -4.9013357181531525e-01 -1.6231896519255256e+00 13 4.0515402963264480e+00 -8.9202011521631330e-01 -1.6400005533730235e+00 14 2.6066963318242546e+00 -4.1789254044594215e-01 -2.6634003594740165e+00 15 2.9695287180539580e+00 5.5422613133929632e-01 -1.2342022026084725e+00 16 2.6727695955669715e+00 -2.4110327589195606e+00 -1.8648828555045269e-02 17 2.2153515531266841e+00 -2.0897945109627245e+00 1.1963278183531210e+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 8.1732003057504062e-03 1.6514828420489739e-02 4.7872115825042917e-03 2 5.4501984055902123e-03 5.1793290501538332e-03 -1.4372006388551327e-03 3 -8.0610739455692880e-03 -1.3095521561394886e-02 -4.2266823695085408e-03 4 -3.7739182466966399e-03 -6.5640956178167256e-03 -1.1086873700633861e-03 5 -1.1014317623957239e-02 -9.8992879261119594e-03 -2.8426784786513113e-03 6 -2.2746202359584897e-02 2.6501461285527265e-02 1.9500841724102939e-02 7 7.1795466366918702e-04 -7.6899595133329566e-03 -3.9247280973135144e-02 8 8.5447554616147666e-03 -3.8712033854644231e-03 3.5042706956272054e-02 9 1.5218732877891332e-03 3.7909074575394179e-03 1.5051828340156633e-02 10 2.6568059693981929e-02 -2.6610736060597027e-02 -1.3638435775786530e-02 11 -4.7814685417362354e-03 -3.7519869862352338e-03 -2.3422093312329933e-03 12 2.2701033959982354e-03 -3.4790952380024665e-04 -3.0630012321413635e-03 13 2.7530737198003781e-03 5.8168334149720693e-03 -7.9452451180343049e-04 14 3.5246400957674416e-03 -5.7940527015023580e-03 -3.9478518870560801e-03 15 -1.8545510957970676e-03 -5.8553785322346154e-03 6.2936138897817578e-03 16 1.4662001099180024e-02 -1.0397429516967713e-02 -3.5734005977602519e-02 17 -1.2697780981636615e-02 9.5993773334601788e-03 3.6696298354905482e-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-momentum.yaml 0 → 100644 +74 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Wed Aug 19 14:56:05 202 epsilon: 1e-14 prerequisites: ! | atom full fix momentum pre_commands: ! "" post_commands: ! | fix move all nve fix test solute momentum 4 linear 1 1 1 angular rescale input_file: in.fourmol natoms: 29 run_pos: ! |2 1 -2.7092515033692477e-01 2.4909547171567490e+00 -1.6650992918211599e-01 2 3.0954549988676433e-01 2.9611416290394881e+00 -8.5411950217716393e-01 3 -7.0431792995848175e-01 1.2303187570596474e+00 -6.2754011103355645e-01 4 -1.5821522818499767e+00 1.4835219381658982e+00 -1.2536248061435553e+00 5 -9.0753313494283860e-01 9.2610421400699017e-01 3.9972148655336559e-01 6 2.4810270293053555e-01 2.8310251552593213e-01 -1.2313122853456071e+00 7 3.4128930295285081e-01 -2.2476292538227062e-02 -2.5291651920281844e+00 8 1.1741971987803124e+00 -4.8867181447314112e-01 -6.3781284375079017e-01 9 1.3798402136907204e+00 -2.5291599400215098e-01 2.8360404837916814e-01 10 2.0510248340781456e+00 -1.4603119912874782e+00 -9.8334408772854798e-01 11 1.7878340499906251e+00 -1.9919672711077894e+00 -1.8892624915574769e+00 12 3.0061739654045461e+00 -4.8983606213249270e-01 -1.6231114207152253e+00 13 4.0514549483020454e+00 -8.9161510285045298e-01 -1.6399533074575032e+00 14 2.6065958826476647e+00 -4.1746861259418605e-01 -2.6633228782182292e+00 15 2.9692844634545099e+00 5.5445862375426869e-01 -1.2339555368349708e+00 16 2.6747143873239354e+00 -2.4124125103945868e+00 -2.3678910780687939e-02 17 2.2152990283697127e+00 -2.0900254002918404e+00 1.1961127110799876e+00 18 2.1369701704387509e+00 3.0158507413735784e+00 -3.5179348337521246e+00 19 1.5355837136110213e+00 2.6255292355378788e+00 -4.2353987779926685e+00 20 2.7727573005692370e+00 3.6923910449614499e+00 -3.9330842459148463e+00 21 4.9040128073223732e+00 -4.0752348173024746e+00 -3.6210314709907143e+00 22 4.3582355554441348e+00 -4.2126119427289934e+00 -4.4612844196315846e+00 23 5.7439382849310530e+00 -3.5821957939278879e+00 -3.8766361295938432e+00 24 2.0689243582345447e+00 3.1513346907260744e+00 3.1550389754879204e+00 25 1.3045351331408428e+00 3.2665125705799474e+00 2.5111855257430324e+00 26 2.5809237402709839e+00 4.0117602605482086e+00 3.2212060529094253e+00 27 -1.9611343130335042e+00 -4.3563411931330958e+00 2.1098293115499511e+00 28 -2.7473562684512465e+00 -4.0200819932376648e+00 1.5830052163432808e+00 29 -1.3126000191361060e+00 -3.5962518039478280e+00 2.2746342468735210e+00 run_vel: ! |2 1 7.7005442506551877e-03 1.6254943208678482e-02 5.2391698406439582e-03 2 4.9551716496531390e-03 5.0854323247987695e-03 -8.9320618875762662e-04 3 -8.5622241438673939e-03 -1.3158926269051859e-02 -3.8634909838605675e-03 4 -4.1063467058791185e-03 -6.7914727352814137e-03 -8.7233097556554398e-04 5 -1.1357391107616042e-02 -1.0307731333056340e-02 -2.6620008997986443e-03 6 -3.9891343495354357e-02 4.6788381459479139e-02 3.7259878616184190e-02 7 7.6440155294794422e-04 -9.9578168202591223e-03 -5.1503981227747637e-02 8 7.7481602383358290e-03 -3.3909462811272393e-03 3.4578349442072526e-02 9 1.3519497393498418e-03 3.5673054551750251e-03 1.5111979253235670e-02 10 2.9149953529739807e-02 -2.9154244515251084e-02 -1.5125050483704399e-02 11 -4.7527059304964623e-03 -3.5292468331570128e-03 -2.5486863981522955e-03 12 2.1428332421376153e-03 -5.0254211758299884e-05 -2.9856095438332143e-03 13 2.6677223913325137e-03 6.2221432827748654e-03 -7.4731632349203420e-04 14 3.4241029250251733e-03 -5.3700577020918414e-03 -3.8703343879204050e-03 15 -2.0991482435032353e-03 -5.6230508996015878e-03 6.5404618732815469e-03 16 1.8692958611369770e-02 -1.3262292808347639e-02 -4.5881360301899522e-02 17 -1.2955019770133578e-02 9.5253088675540769e-03 3.7093990195146913e-02 18 -8.0065786143888450e-04 -8.6270469849956098e-04 -1.4483041677008143e-03 19 1.2452390909960223e-03 -2.5061097108460230e-03 7.2998630856396024e-03 20 3.5930060275390276e-03 3.6938860325705287e-03 3.2322732637322096e-03 21 -1.4689220309278663e-03 -2.7352131892528189e-04 7.0581623729667694e-04 22 -7.0694199253179147e-03 -4.2577148934110857e-03 2.8079117556050300e-04 23 6.0446963126470979e-03 -1.4000131627188064e-03 2.5819754838770485e-03 24 3.1926365427529342e-04 -9.9445665072252177e-04 1.4999998574684873e-04 25 1.3789751822613832e-04 -4.4335895024089156e-03 -8.1808136833231562e-04 26 2.0485904030163515e-03 2.7813358630790546e-03 4.3245727163037546e-03 27 4.5604121009814566e-04 -1.0305522934457038e-03 2.1188057606121659e-04 28 -6.2544520858826367e-03 1.4127711184825813e-03 -1.8429821888491355e-03 29 6.4110631499494420e-04 3.1273432734981381e-03 3.7253671097253116e-03 ...
unittest/force-styles/tests/fix-timestep-momentum_chunk.yaml 0 → 100644 +75 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Wed Aug 19 15:06:58 202 epsilon: 1e-14 prerequisites: ! | atom full fix momentum/chunk pre_commands: ! "" post_commands: ! | fix move all nve compute chunk all chunk/atom molecule fix test solvent momentum/chunk 4 chunk linear 1 1 1 angular rescale input_file: in.fourmol natoms: 29 run_pos: ! |2 1 -2.7045559776940059e-01 2.4912159905942945e+00 -1.6695851787754792e-01 2 3.1004029573983188e-01 2.9612354631105791e+00 -8.5466363036594983e-01 3 -7.0398551402051845e-01 1.2305509955829790e+00 -6.2777526943157458e-01 4 -1.5818159336498527e+00 1.4837407818931581e+00 -1.2538710836059535e+00 5 -9.0719763672748088e-01 9.2652103885793269e-01 3.9954210488439806e-01 6 2.4831720522392728e-01 2.8313021495830565e-01 -1.2314233331566868e+00 7 3.4143527642025906e-01 -2.2646551012341816e-02 -2.5292291415057555e+00 8 1.1743552228927270e+00 -4.8863228567364331e-01 -6.3783432909342697e-01 9 1.3800524229492390e+00 -2.5274721030435859e-01 2.8353985887000682e-01 10 2.0510765220351503e+00 -1.4604063740164097e+00 -9.8323745079722358e-01 11 1.7878031944362351e+00 -1.9921863272879650e+00 -1.8890602447585003e+00 12 3.0063007039363794e+00 -4.9013350498506214e-01 -1.6231898107164899e+00 13 4.0515402959203435e+00 -8.9202011605777409e-01 -1.6400005529900739e+00 14 2.6066963345537824e+00 -4.1789253965268658e-01 -2.6634003608790460e+00 15 2.9695287185713339e+00 5.5422613165265810e-01 -1.2342022021788850e+00 16 2.6747029695037829e+00 -2.4124119054379340e+00 -2.3435746114550009e-02 17 2.2153577785238219e+00 -2.0897985186931010e+00 1.1963150794533741e+00 18 2.1366105970627123e+00 3.0161599580510399e+00 -3.5187457033771303e+00 19 1.5347324041794299e+00 2.6269830802828062e+00 -4.2364139965880332e+00 20 2.7733999524106205e+00 3.6919554439456537e+00 -3.9335794185327781e+00 21 4.9054080935531896e+00 -4.0749170558994008e+00 -3.6221798333564097e+00 22 4.3598334200959119e+00 -4.2110652924725507e+00 -4.4627584709128509e+00 23 5.7436581434986254e+00 -3.5782602539408330e+00 -3.8762571951349565e+00 24 2.0680638887755789e+00 3.1522780027243096e+00 3.1544857033001050e+00 25 1.3029441343422379e+00 3.2687312534589186e+00 2.5117363129771140e+00 26 2.5824876294880181e+00 4.0113970037463691e+00 3.2187565531279607e+00 27 -1.9611343130357228e+00 -4.3563411931359752e+00 2.1098293115523705e+00 28 -2.7473562684513411e+00 -4.0200819932379330e+00 1.5830052163433954e+00 29 -1.3126000191360072e+00 -3.5962518039483111e+00 2.2746342468737759e+00 run_vel: ! |2 1 8.1705743682217672e-03 1.6516406260336319e-02 4.7902265526728180e-03 2 5.4501493470307926e-03 5.1791699444061756e-03 -1.4372931390219934e-03 3 -8.2298293123878579e-03 -1.2926551614512290e-02 -4.0984180762662524e-03 4 -3.7699042588338477e-03 -6.5722892093522259e-03 -1.1184640351803122e-03 5 -1.1021961003142667e-02 -9.8906780902275216e-03 -2.8410737807552959e-03 6 -3.9676663245182972e-02 4.6817061399691134e-02 3.7148492025503965e-02 7 9.1033955088063920e-04 -1.0128524318392149e-02 -5.1568251854024527e-02 8 7.9064711503765879e-03 -3.3507255030852494e-03 3.4557098539932794e-02 9 1.5644176092493192e-03 3.7365546094037198e-03 1.5047408819177203e-02 10 2.9201446758876440e-02 -2.9249578700648277e-02 -1.5018077360191942e-02 11 -4.7835961770116330e-03 -3.7481384912218460e-03 -2.3464104010745344e-03 12 2.2696451917719684e-03 -3.4774159319509286e-04 -3.0640769620418336e-03 13 2.7531740485974765e-03 5.8171061891998613e-03 -7.9467453244699132e-04 14 3.5246182353144665e-03 -5.7939995507701909e-03 -3.9478431158352766e-03 15 -1.8547943638585198e-03 -5.8554729933366269e-03 6.2938485145085385e-03 16 1.8681499911911231e-02 -1.3262466144640238e-02 -4.5638651340895918e-02 17 -1.2896269995828089e-02 9.7527665190860428e-03 3.7296535378544979e-02 18 -1.1597964643950771e-03 -5.5275601117699602e-04 -2.2596898317004273e-03 19 3.9437769178642850e-04 -1.0524992231078548e-03 6.2843375981024080e-03 20 4.2354440002654982e-03 3.2590603306157590e-03 2.7361770536408364e-03 21 -7.3166083961043220e-05 4.3153693824293766e-05 -4.4291122723026888e-04 22 -5.4710524890446760e-03 -2.7110168901437028e-03 -1.1941441295444857e-03 23 5.7631260838904861e-03 2.5387505366123607e-03 2.9622129851031927e-03 24 -5.4151131048706092e-04 -5.0897084827800265e-05 -4.0258550718128802e-04 25 -1.4539138931934654e-03 -2.2135919688303011e-03 -2.6583939032311793e-04 26 3.6155869873532292e-03 2.4167693664445132e-03 1.8729309544673661e-03 27 4.5604120293354369e-04 -1.0305523026922869e-03 2.1188058381354328e-04 28 -6.2544520861855194e-03 1.4127711176146755e-03 -1.8429821884794262e-03 29 6.4110631527495069e-04 3.1273432719001841e-03 3.7253671105393661e-03 ...
unittest/force-styles/tests/fix-timestep-nve_limit.yaml 0 → 100644 +74 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Wed Aug 19 14:50:41 202 epsilon: 1e-14 prerequisites: ! | atom full fix nve/limit pre_commands: ! "" post_commands: ! | fix test solute nve/limit 0.01 input_file: in.fourmol natoms: 29 global_scalar: 28 run_pos: ! |2 1 -2.7045476575499366e-01 2.4912156638184872e+00 -1.6695941488254973e-01 2 3.1004030422415141e-01 2.9612354905349978e+00 -8.5466361481353093e-01 3 -7.0393594490108291e-01 1.2305008035255922e+00 -6.2781378812906086e-01 4 -1.5818172998763622e+00 1.4837434420964457e+00 -1.2538679649106050e+00 5 -9.0719528441302533e-01 9.2651829277376818e-01 3.9954165679702447e-01 6 2.6056670101218099e-01 2.6826291314228440e-01 -1.2454131423495634e+00 7 3.4131519586188186e-01 -2.1332927950157451e-02 -2.5226710871848397e+00 8 1.1745681001086989e+00 -4.8880555510768764e-01 -6.3767047336122595e-01 9 1.3800388768125751e+00 -2.5273044808068107e-01 2.8354022342291846e-01 10 2.0507159009620417e+00 -1.4600439328150543e+00 -9.8304531314454335e-01 11 1.7878036263333670e+00 -1.9921873120582470e+00 -1.8890597602487673e+00 12 3.0063008847742978e+00 -4.9013357181531525e-01 -1.6231896519255256e+00 13 4.0515402963264480e+00 -8.9202011521631330e-01 -1.6400005533730235e+00 14 2.6066963318242546e+00 -4.1789254044594215e-01 -2.6634003594740165e+00 15 2.9695287180539580e+00 5.5422613133929632e-01 -1.2342022026084725e+00 16 2.6727695955669715e+00 -2.4110327589195606e+00 -1.8648828555045269e-02 17 2.2153515531266841e+00 -2.0897945109627245e+00 1.1963278183531210e+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 8.1732003057504062e-03 1.6514828420489739e-02 4.7872115825042917e-03 2 5.4501984055902123e-03 5.1793290501538332e-03 -1.4372006388551327e-03 3 -8.0610739455692880e-03 -1.3095521561394886e-02 -4.2266823695085408e-03 4 -3.7739182466966399e-03 -6.5640956178167256e-03 -1.1086873700633861e-03 5 -1.1014317623957239e-02 -9.8992879261119594e-03 -2.8426784786513113e-03 6 -2.2746202359584897e-02 2.6501461285527265e-02 1.9500841724102939e-02 7 7.1795466366918702e-04 -7.6899595133329566e-03 -3.9247280973135144e-02 8 8.5447554616147666e-03 -3.8712033854644231e-03 3.5042706956272054e-02 9 1.5218732877891332e-03 3.7909074575394179e-03 1.5051828340156633e-02 10 2.6568059693981929e-02 -2.6610736060597027e-02 -1.3638435775786530e-02 11 -4.7814685417362354e-03 -3.7519869862352338e-03 -2.3422093312329933e-03 12 2.2701033959982354e-03 -3.4790952380024665e-04 -3.0630012321413635e-03 13 2.7530737198003781e-03 5.8168334149720693e-03 -7.9452451180343049e-04 14 3.5246400957674416e-03 -5.7940527015023580e-03 -3.9478518870560801e-03 15 -1.8545510957970676e-03 -5.8553785322346154e-03 6.2936138897817578e-03 16 1.4662001099180024e-02 -1.0397429516967713e-02 -3.5734005977602519e-02 17 -1.2697780981636615e-02 9.5993773334601788e-03 3.6696298354905482e-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 ...
