Loading unittest/force-styles/tests/fix-timestep-temp_csld.yaml 0 → 100644 +75 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Sun Aug 9 14:54:04 202 epsilon: 1e-14 prerequisites: ! | atom full fix temp/csld pre_commands: ! "" post_commands: ! | fix all solute nve fix test solute temp/csld 50.0 ${t_target} 1.0 62823 input_file: in.fourmol natoms: 29 global_scalar: 150.876840894722 run_pos: ! |2 1 -2.7647311866382945e-01 2.4857065646723955e+00 -1.6617735618091201e-01 2 3.0499516303476115e-01 2.9537709384435074e+00 -8.5187606183120801e-01 3 -7.0089965540770716e-01 1.2370509246791983e+00 -6.2647646451254169e-01 4 -1.5876070862522318e+00 1.4894674416472973e+00 -1.2438382416135443e+00 5 -8.9863030307286906e-01 9.2993444238449641e-01 4.0139614242262101e-01 6 2.6366550703190161e-01 2.5947127019674543e-01 -1.2512838337828405e+00 7 3.4221776711736090e-01 -1.4779100592719932e-02 -2.4988762781276868e+00 8 1.1688893653924293e+00 -4.8751615364078732e-01 -6.5234814135314723e-01 9 1.3854061606109378e+00 -2.5750875741300600e-01 2.7829296074436094e-01 10 2.0360908951129288e+00 -1.4445619988253025e+00 -9.7534522309748062e-01 11 1.7825785169979784e+00 -1.9874255508702292e+00 -1.8881581493841835e+00 12 3.0057154639626575e+00 -4.9097688194559375e-01 -1.6180318028907086e+00 13 4.0485629820926592e+00 -8.9431038872519708e-01 -1.6345003838044976e+00 14 2.6060153448114884e+00 -4.1286533645721485e-01 -2.6584607156586810e+00 15 2.9703775066451663e+00 5.6063984758286523e-01 -1.2411803092256180e+00 16 2.6656970686950041e+00 -2.4008304027486727e+00 2.4324587822466010e-04 17 2.2170696923898499e+00 -2.0966249045214056e+00 1.1748374924569560e+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 -6.1518106640055098e-04 9.8413236728091859e-03 2.6821401423517848e-03 2 5.7584895033439311e-03 -6.4512016069715183e-03 -4.6331491821159322e-03 3 -4.3045744902141230e-03 -1.1357763612046034e-03 -1.5278167433944827e-03 4 -7.9024210036195315e-04 8.4724079430485693e-03 8.7245281838652239e-03 5 2.7579652970089745e-03 -5.9025323603549475e-04 -2.5454023443268127e-03 6 -1.4815311727055615e-02 2.0221004909579707e-02 1.5396636244631938e-02 7 6.3241608228865333e-04 -1.0634159681637320e-03 -1.6769555657594071e-02 8 1.5893486075269094e-03 -6.1660323394415405e-04 1.3789272460195160e-02 9 7.4801357958314968e-03 -1.7324571377721242e-04 5.5874995558103397e-03 10 1.3183178250648638e-02 -7.4440255996034814e-03 -1.4024578089719738e-03 11 -3.6967525507180790e-03 -7.9577777641821126e-03 -2.0130547563199353e-03 12 1.7809421251718035e-03 -2.4228240354331847e-04 -2.9652050547483645e-03 13 4.3878889923020296e-04 3.8672876750012147e-03 -6.6580707926174529e-03 14 -5.2616323633526024e-04 -4.5860320088099964e-03 5.2733721735657773e-04 15 -2.1083712534527002e-03 2.9658835298400901e-03 9.1125829125389391e-04 16 6.3044701073886288e-03 -1.5176887611785819e-03 -1.7062686137992850e-02 17 -8.3474333369752789e-03 1.5146606349005583e-03 1.4823067912505096e-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-temp_csvr.yaml 0 → 100644 +75 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Sun Aug 9 14:53:58 202 epsilon: 1e-14 prerequisites: ! | atom full fix temp/csvr pre_commands: ! "" post_commands: ! | fix all solute nve fix test solute temp/csvr 50.0 ${t_target} 1.0 82573 input_file: in.fourmol natoms: 29 global_scalar: 138.691817964765 run_pos: ! |2 1 -2.7280762260987462e-01 2.4866672893615482e+00 -1.6817690082511103e-01 2 3.0792532339926826e-01 2.9586317848907591e+00 -8.5537067987838589e-01 3 -7.0155509000995808e-01 1.2337201042383152e+00 -6.2645947625508680e-01 4 -1.5806259405926315e+00 1.4857183624992281e+00 -1.2524138927067634e+00 5 -9.0413749520933206e-01 9.2874389205720931e-01 4.0021691625350447e-01 6 2.5940135491607696e-01 2.6955443838876736e-01 -1.2440989174242931e+00 7 3.4115709633311569e-01 -1.9361196729511615e-02 -2.5133202867901732e+00 8 1.1718886190395006e+00 -4.8742160677430901e-01 -6.4725283909309406e-01 9 1.3794054639593258e+00 -2.5286053024356114e-01 2.7978731678256097e-01 10 2.0431332821795114e+00 -1.4526503498146288e+00 -9.7932641944253374e-01 11 1.7890934771379468e+00 -1.9908605501813910e+00 -1.8876922594986423e+00 12 3.0054411287235951e+00 -4.8987634219780540e-01 -1.6220627513203476e+00 13 4.0496794476606635e+00 -8.9447232940528654e-01 -1.6395816350351760e+00 14 2.6058661355197810e+00 -4.1525413418121015e-01 -2.6612700962724607e+00 15 2.9712318526989474e+00 5.5661112285831083e-01 -1.2366977651516922e+00 16 2.6691735451973395e+00 -2.4083535475815920e+00 -9.9660994024412010e-03 17 2.2190855332677919e+00 -2.0928268444165918e+00 1.1849187762465219e+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 4.6937564710920216e-03 9.6555961564013804e-03 2.8708039254905881e-03 2 2.7267170444366185e-03 2.2058192686523290e-03 -1.5353913821082035e-03 3 -4.6306766915023894e-03 -7.9351414155915453e-03 -2.3497227140117419e-03 4 -2.0674867361574730e-03 -3.6722365151599765e-03 1.1155363952115448e-04 5 -6.3227892412089171e-03 -6.0246930339812061e-03 -1.6991048796308555e-03 6 -2.3313325205229000e-02 2.7197550589909671e-02 2.0738710039103190e-02 7 5.6010701530313550e-04 -5.7071338016654654e-03 -2.9476037762661333e-02 8 4.5357117797050145e-03 -1.7956042409071231e-03 2.0337353845153724e-02 9 6.9780844880996972e-04 2.7260623247486841e-03 8.7428367624614034e-03 10 1.7158823348639104e-02 -1.7353191765645898e-02 -8.8565471428928583e-03 11 -2.7754554284794915e-03 -1.9484853125617634e-03 -8.5708629159661183e-04 12 1.1446489442763310e-03 -8.1052477490650056e-05 -1.5736644561053304e-03 13 8.6708264237769490e-04 2.7906792431300104e-03 -3.2527835321513224e-04 14 2.1170915886558860e-03 -2.6750828934791800e-03 -1.6081787775879092e-03 15 -2.7969721465264459e-04 -2.8792217329085164e-03 3.1381108795769806e-03 16 1.0810115663068724e-02 -7.5713924362591457e-03 -2.6575629458356204e-02 17 -7.5547245737932044e-03 5.5628964952133871e-03 2.1384064341807719e-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-temp_csld.yaml 0 → 100644 +75 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Sun Aug 9 14:54:04 202 epsilon: 1e-14 prerequisites: ! | atom full fix temp/csld pre_commands: ! "" post_commands: ! | fix all solute nve fix test solute temp/csld 50.0 ${t_target} 1.0 62823 input_file: in.fourmol natoms: 29 global_scalar: 150.876840894722 run_pos: ! |2 1 -2.7647311866382945e-01 2.4857065646723955e+00 -1.6617735618091201e-01 2 3.0499516303476115e-01 2.9537709384435074e+00 -8.5187606183120801e-01 3 -7.0089965540770716e-01 1.2370509246791983e+00 -6.2647646451254169e-01 4 -1.5876070862522318e+00 1.4894674416472973e+00 -1.2438382416135443e+00 5 -8.9863030307286906e-01 9.2993444238449641e-01 4.0139614242262101e-01 6 2.6366550703190161e-01 2.5947127019674543e-01 -1.2512838337828405e+00 7 3.4221776711736090e-01 -1.4779100592719932e-02 -2.4988762781276868e+00 8 1.1688893653924293e+00 -4.8751615364078732e-01 -6.5234814135314723e-01 9 1.3854061606109378e+00 -2.5750875741300600e-01 2.7829296074436094e-01 10 2.0360908951129288e+00 -1.4445619988253025e+00 -9.7534522309748062e-01 11 1.7825785169979784e+00 -1.9874255508702292e+00 -1.8881581493841835e+00 12 3.0057154639626575e+00 -4.9097688194559375e-01 -1.6180318028907086e+00 13 4.0485629820926592e+00 -8.9431038872519708e-01 -1.6345003838044976e+00 14 2.6060153448114884e+00 -4.1286533645721485e-01 -2.6584607156586810e+00 15 2.9703775066451663e+00 5.6063984758286523e-01 -1.2411803092256180e+00 16 2.6656970686950041e+00 -2.4008304027486727e+00 2.4324587822466010e-04 17 2.2170696923898499e+00 -2.0966249045214056e+00 1.1748374924569560e+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 -6.1518106640055098e-04 9.8413236728091859e-03 2.6821401423517848e-03 2 5.7584895033439311e-03 -6.4512016069715183e-03 -4.6331491821159322e-03 3 -4.3045744902141230e-03 -1.1357763612046034e-03 -1.5278167433944827e-03 4 -7.9024210036195315e-04 8.4724079430485693e-03 8.7245281838652239e-03 5 2.7579652970089745e-03 -5.9025323603549475e-04 -2.5454023443268127e-03 6 -1.4815311727055615e-02 2.0221004909579707e-02 1.5396636244631938e-02 7 6.3241608228865333e-04 -1.0634159681637320e-03 -1.6769555657594071e-02 8 1.5893486075269094e-03 -6.1660323394415405e-04 1.3789272460195160e-02 9 7.4801357958314968e-03 -1.7324571377721242e-04 5.5874995558103397e-03 10 1.3183178250648638e-02 -7.4440255996034814e-03 -1.4024578089719738e-03 11 -3.6967525507180790e-03 -7.9577777641821126e-03 -2.0130547563199353e-03 12 1.7809421251718035e-03 -2.4228240354331847e-04 -2.9652050547483645e-03 13 4.3878889923020296e-04 3.8672876750012147e-03 -6.6580707926174529e-03 14 -5.2616323633526024e-04 -4.5860320088099964e-03 5.2733721735657773e-04 15 -2.1083712534527002e-03 2.9658835298400901e-03 9.1125829125389391e-04 16 6.3044701073886288e-03 -1.5176887611785819e-03 -1.7062686137992850e-02 17 -8.3474333369752789e-03 1.5146606349005583e-03 1.4823067912505096e-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-temp_csvr.yaml 0 → 100644 +75 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Sun Aug 9 14:53:58 202 epsilon: 1e-14 prerequisites: ! | atom full fix temp/csvr pre_commands: ! "" post_commands: ! | fix all solute nve fix test solute temp/csvr 50.0 ${t_target} 1.0 82573 input_file: in.fourmol natoms: 29 global_scalar: 138.691817964765 run_pos: ! |2 1 -2.7280762260987462e-01 2.4866672893615482e+00 -1.6817690082511103e-01 2 3.0792532339926826e-01 2.9586317848907591e+00 -8.5537067987838589e-01 3 -7.0155509000995808e-01 1.2337201042383152e+00 -6.2645947625508680e-01 4 -1.5806259405926315e+00 1.4857183624992281e+00 -1.2524138927067634e+00 5 -9.0413749520933206e-01 9.2874389205720931e-01 4.0021691625350447e-01 6 2.5940135491607696e-01 2.6955443838876736e-01 -1.2440989174242931e+00 7 3.4115709633311569e-01 -1.9361196729511615e-02 -2.5133202867901732e+00 8 1.1718886190395006e+00 -4.8742160677430901e-01 -6.4725283909309406e-01 9 1.3794054639593258e+00 -2.5286053024356114e-01 2.7978731678256097e-01 10 2.0431332821795114e+00 -1.4526503498146288e+00 -9.7932641944253374e-01 11 1.7890934771379468e+00 -1.9908605501813910e+00 -1.8876922594986423e+00 12 3.0054411287235951e+00 -4.8987634219780540e-01 -1.6220627513203476e+00 13 4.0496794476606635e+00 -8.9447232940528654e-01 -1.6395816350351760e+00 14 2.6058661355197810e+00 -4.1525413418121015e-01 -2.6612700962724607e+00 15 2.9712318526989474e+00 5.5661112285831083e-01 -1.2366977651516922e+00 16 2.6691735451973395e+00 -2.4083535475815920e+00 -9.9660994024412010e-03 17 2.2190855332677919e+00 -2.0928268444165918e+00 1.1849187762465219e+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 4.6937564710920216e-03 9.6555961564013804e-03 2.8708039254905881e-03 2 2.7267170444366185e-03 2.2058192686523290e-03 -1.5353913821082035e-03 3 -4.6306766915023894e-03 -7.9351414155915453e-03 -2.3497227140117419e-03 4 -2.0674867361574730e-03 -3.6722365151599765e-03 1.1155363952115448e-04 5 -6.3227892412089171e-03 -6.0246930339812061e-03 -1.6991048796308555e-03 6 -2.3313325205229000e-02 2.7197550589909671e-02 2.0738710039103190e-02 7 5.6010701530313550e-04 -5.7071338016654654e-03 -2.9476037762661333e-02 8 4.5357117797050145e-03 -1.7956042409071231e-03 2.0337353845153724e-02 9 6.9780844880996972e-04 2.7260623247486841e-03 8.7428367624614034e-03 10 1.7158823348639104e-02 -1.7353191765645898e-02 -8.8565471428928583e-03 11 -2.7754554284794915e-03 -1.9484853125617634e-03 -8.5708629159661183e-04 12 1.1446489442763310e-03 -8.1052477490650056e-05 -1.5736644561053304e-03 13 8.6708264237769490e-04 2.7906792431300104e-03 -3.2527835321513224e-04 14 2.1170915886558860e-03 -2.6750828934791800e-03 -1.6081787775879092e-03 15 -2.7969721465264459e-04 -2.8792217329085164e-03 3.1381108795769806e-03 16 1.0810115663068724e-02 -7.5713924362591457e-03 -2.6575629458356204e-02 17 -7.5547245737932044e-03 5.5628964952133871e-03 2.1384064341807719e-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 ...
