add unit tests for fix move
This commit is contained in:
Axel Kohlmeyer
74
unittest/force-styles/tests/fix-timestep-move_linear.yaml
Normal file
74
unittest/force-styles/tests/fix-timestep-move_linear.yaml
Normal file
@ -0,0 +1,74 @@
|
||||
---
|
||||
lammps_version: 24 Mar 2022
|
||||
date_generated: Sun Apr 3 03:06:24 2022
|
||||
epsilon: 2e-14
|
||||
skip_tests:
|
||||
prerequisites: ! |
|
||||
atom full
|
||||
fix move
|
||||
pre_commands: ! ""
|
||||
post_commands: ! |
|
||||
fix test solute move linear 1.0 1.0 1.0
|
||||
input_file: in.fourmol
|
||||
natoms: 29
|
||||
run_pos: ! |2
|
||||
1 1.7200631633077317e+00 4.4726588069312836e+00 1.8279913975585156e+00
|
||||
2 2.3019708395540222e+00 4.9515239068888608e+00 1.1431026442709245e+00
|
||||
3 1.3056462211944140e+00 3.2440473127136711e+00 1.3776619853110796e+00
|
||||
4 4.2283858353148673e-01 3.4915333140468068e+00 7.5128731549594785e-01
|
||||
5 1.1049823864064074e+00 2.9356812874307137e+00 2.4022773187148436e+00
|
||||
6 2.2941260793770599e+00 2.2271928265665291e+00 7.1569059321421302e-01
|
||||
7 2.3401987106287963e+00 1.9908722649924213e+00 -4.6331132243045614e-01
|
||||
8 3.1641187171852803e+00 1.5162469404461476e+00 1.3234017623263132e+00
|
||||
9 3.3777459838125838e+00 1.7463366133047700e+00 2.2687764473032632e+00
|
||||
10 4.0185283555536984e+00 5.7160331534826425e-01 1.0326647272886698e+00
|
||||
11 3.7929780509347664e+00 1.2895245923125742e-02 1.1593733568143261e-01
|
||||
12 5.0030247876861225e+00 1.5107668003242725e+00 3.8113414684627522e-01
|
||||
13 6.0447273787895934e+00 1.0986800145255375e+00 3.6155527316791636e-01
|
||||
14 4.6033152817257079e+00 1.5921023849403642e+00 -6.5544135388230629e-01
|
||||
15 4.9756315249791303e+00 2.5633426972296931e+00 7.5623492454009922e-01
|
||||
16 4.6517554244980310e+00 -3.9571104249784383e-01 2.0329083359991782e+00
|
||||
17 4.2309964792710639e+00 -1.0229189433193842e-01 3.1491948328949437e+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 1.0000000000000000e+00 1.0000000000000000e+00 1.0000000000000000e+00
|
||||
2 1.0000000000000000e+00 1.0000000000000000e+00 1.0000000000000000e+00
|
||||
3 1.0000000000000000e+00 1.0000000000000000e+00 1.0000000000000000e+00
|
||||
4 1.0000000000000000e+00 1.0000000000000000e+00 1.0000000000000000e+00
|
||||
5 1.0000000000000000e+00 1.0000000000000000e+00 1.0000000000000000e+00
|
||||
6 1.0000000000000000e+00 1.0000000000000000e+00 1.0000000000000000e+00
|
||||
7 1.0000000000000000e+00 1.0000000000000000e+00 1.0000000000000000e+00
|
||||
8 1.0000000000000000e+00 1.0000000000000000e+00 1.0000000000000000e+00
|
||||
9 1.0000000000000000e+00 1.0000000000000000e+00 1.0000000000000000e+00
|
||||
10 1.0000000000000000e+00 1.0000000000000000e+00 1.0000000000000000e+00
|
||||
11 1.0000000000000000e+00 1.0000000000000000e+00 1.0000000000000000e+00
|
||||
12 1.0000000000000000e+00 1.0000000000000000e+00 1.0000000000000000e+00
|
||||
13 1.0000000000000000e+00 1.0000000000000000e+00 1.0000000000000000e+00
|
||||
14 1.0000000000000000e+00 1.0000000000000000e+00 1.0000000000000000e+00
|
||||
15 1.0000000000000000e+00 1.0000000000000000e+00 1.0000000000000000e+00
|
||||
16 1.0000000000000000e+00 1.0000000000000000e+00 1.0000000000000000e+00
|
||||
17 1.0000000000000000e+00 1.0000000000000000e+00 1.0000000000000000e+00
|
||||
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
|
||||
...
|
||||
74
unittest/force-styles/tests/fix-timestep-move_rotate.yaml
Normal file
74
unittest/force-styles/tests/fix-timestep-move_rotate.yaml
Normal file
@ -0,0 +1,74 @@
|
||||
---
|
||||
lammps_version: 24 Mar 2022
|
||||
date_generated: Sun Apr 3 03:06:24 2022
|
||||
epsilon: 2e-14
|
||||
skip_tests:
|
||||
prerequisites: ! |
|
||||
atom full
|
||||
fix move
|
||||
pre_commands: ! ""
|
||||
post_commands: ! |
|
||||
fix test solute move rotate -0.18 1.1 -1.8 0.1 0.5 1.0 1.0
|
||||
input_file: in.fourmol
|
||||
natoms: 29
|
||||
run_pos: ! |2
|
||||
1 -2.7993683669226810e-01 2.4726588069312840e+00 -1.7200860244148450e-01
|
||||
2 3.0197083955402271e-01 2.9515239068888608e+00 -8.5689735572907566e-01
|
||||
3 -6.9435377880558635e-01 1.2440473127136713e+00 -6.2233801468892025e-01
|
||||
4 -1.5771614164685133e+00 1.4915333140468072e+00 -1.2487126845040524e+00
|
||||
5 -8.9501761359359322e-01 9.3568128743071388e-01 4.0227731871484329e-01
|
||||
6 2.9412607937705959e-01 2.2719282656652884e-01 -1.2843094067857868e+00
|
||||
7 3.4019871062879570e-01 -9.1277350075789077e-03 -2.4633113224304561e+00
|
||||
8 1.1641187171852796e+00 -4.8375305955385284e-01 -6.7659823767368665e-01
|
||||
9 1.3777459838125827e+00 -2.5366338669523070e-01 2.6877644730326344e-01
|
||||
10 2.0185283555536979e+00 -1.4283966846517369e+00 -9.6733527271132957e-01
|
||||
11 1.7929780509347653e+00 -1.9871047540768751e+00 -1.8840626643185665e+00
|
||||
12 3.0030247876861216e+00 -4.8923319967572887e-01 -1.6188658531537241e+00
|
||||
13 4.0447273787895925e+00 -9.0131998547446424e-01 -1.6384447268320823e+00
|
||||
14 2.6033152817257070e+00 -4.0789761505963706e-01 -2.6554413538823054e+00
|
||||
15 2.9756315249791299e+00 5.6334269722969144e-01 -1.2437650754599001e+00
|
||||
16 2.6517554244980293e+00 -2.3957110424978456e+00 3.2908335999179084e-02
|
||||
17 2.2309964792710621e+00 -2.1022918943319393e+00 1.1491948328949442e+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 -3.1271203016537847e+00 -1.4706662994868196e+00 1.0480451799087882e+00
|
||||
2 -7.7244053214512371e+00 2.1699325352629488e+00 -3.1252573548635093e-01
|
||||
3 2.4896794778365781e+00 -3.5382955941894649e+00 1.5201798493110743e+00
|
||||
4 -6.4869308833104955e-01 -8.1292033418525875e+00 4.1294709797593985e+00
|
||||
5 7.0834056891986288e+00 -5.2350417705319234e+00 1.9091803163460987e+00
|
||||
6 6.3288343933688544e+00 2.3652656077349734e+00 -1.8155162432043723e+00
|
||||
7 4.3519048787150751e+00 3.2831045265140744e+00 -2.0767427511285446e+00
|
||||
8 1.2009192080844477e+01 6.8948882185832456e+00 -4.6483633173760710e+00
|
||||
9 1.3367134079812072e+01 7.5614941211688285e+00 -5.1174604685656222e+00
|
||||
10 1.6483139579874326e+01 1.1840191844735013e+01 -7.5684098803549391e+00
|
||||
11 1.7044817849532322e+01 1.1090811320459508e+01 -7.2498874451829867e+00
|
||||
12 9.4026927142316001e+00 1.7715611543038719e+01 -9.7980750429425196e+00
|
||||
13 1.1654554684130250e+01 2.3557507710224332e+01 -1.2944209323525191e+01
|
||||
14 6.0462972823495269e+00 1.6058458836709743e+01 -8.6338591465898240e+00
|
||||
15 4.5607069302660133e+00 1.7352314681858498e+01 -9.1322280339558510e+00
|
||||
16 2.4697122832464643e+01 1.4824797394989091e+01 -9.8821109807410092e+00
|
||||
17 2.6178917667758348e+01 1.1844754445814953e+01 -8.5402689896833106e+00
|
||||
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
|
||||
...
|
||||
74
unittest/force-styles/tests/fix-timestep-move_transrot.yaml
Normal file
74
unittest/force-styles/tests/fix-timestep-move_transrot.yaml
Normal file
@ -0,0 +1,74 @@
|
||||
---
|
||||
lammps_version: 24 Mar 2022
|
||||
date_generated: Sun Apr 3 03:07:42 2022
|
||||
epsilon: 2e-14
|
||||
skip_tests:
|
||||
prerequisites: ! |
|
||||
atom full
|
||||
fix move
|
||||
pre_commands: ! ""
|
||||
post_commands: ! |
|
||||
fix test solute move transrot 0.1 0.2 -0.1 -0.18 1.1 -1.8 0.1 0.5 1.0 1.0
|
||||
input_file: in.fourmol
|
||||
natoms: 29
|
||||
run_pos: ! |2
|
||||
1 -7.9936836692268087e-02 2.8726588069312839e+00 -3.7200860244148448e-01
|
||||
2 5.0197083955402277e-01 3.3515239068888607e+00 -1.0568973557290757e+00
|
||||
3 -4.9435377880558634e-01 1.6440473127136714e+00 -8.2233801468892032e-01
|
||||
4 -1.3771614164685133e+00 1.8915333140468071e+00 -1.4487126845040523e+00
|
||||
5 -6.9501761359359326e-01 1.3356812874307140e+00 2.0227731871484328e-01
|
||||
6 4.9412607937705960e-01 6.2719282656652886e-01 -1.4843094067857867e+00
|
||||
7 5.4019871062879576e-01 3.9087226499242111e-01 -2.6633113224304563e+00
|
||||
8 1.3641187171852796e+00 -8.3753059553852816e-02 -8.7659823767368672e-01
|
||||
9 1.5777459838125827e+00 1.4633661330476933e-01 6.8776447303263433e-02
|
||||
10 2.2185283555536981e+00 -1.0283966846517369e+00 -1.1673352727113295e+00
|
||||
11 1.9929780509347652e+00 -1.5871047540768752e+00 -2.0840626643185667e+00
|
||||
12 3.2030247876861218e+00 -8.9233199675728847e-02 -1.8188658531537241e+00
|
||||
13 4.2447273787895927e+00 -5.0131998547446421e-01 -1.8384447268320823e+00
|
||||
14 2.8033152817257072e+00 -7.8976150596370420e-03 -2.8554413538823056e+00
|
||||
15 3.1756315249791300e+00 9.6334269722969146e-01 -1.4437650754599001e+00
|
||||
16 2.8517554244980294e+00 -1.9957110424978457e+00 -1.6709166400082093e-01
|
||||
17 2.4309964792710623e+00 -1.7022918943319394e+00 9.4919483289494422e-01
|
||||
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 -3.0271203016537847e+00 -1.2706662994868196e+00 9.4804517990878823e-01
|
||||
2 -7.6244053214512375e+00 2.3699325352629490e+00 -4.1252573548635096e-01
|
||||
3 2.5896794778365781e+00 -3.3382955941894648e+00 1.4201798493110742e+00
|
||||
4 -5.4869308833104957e-01 -7.9292033418525874e+00 4.0294709797593988e+00
|
||||
5 7.1834056891986284e+00 -5.0350417705319233e+00 1.8091803163460987e+00
|
||||
6 6.4288343933688541e+00 2.5652656077349736e+00 -1.9155162432043724e+00
|
||||
7 4.4519048787150748e+00 3.4831045265140745e+00 -2.1767427511285447e+00
|
||||
8 1.2109192080844476e+01 7.0948882185832458e+00 -4.7483633173760706e+00
|
||||
9 1.3467134079812071e+01 7.7614941211688286e+00 -5.2174604685656218e+00
|
||||
10 1.6583139579874327e+01 1.2040191844735013e+01 -7.6684098803549388e+00
|
||||
11 1.7144817849532323e+01 1.1290811320459508e+01 -7.3498874451829863e+00
|
||||
12 9.5026927142315998e+00 1.7915611543038718e+01 -9.8980750429425193e+00
|
||||
13 1.1754554684130250e+01 2.3757507710224331e+01 -1.3044209323525191e+01
|
||||
14 6.1462972823495265e+00 1.6258458836709742e+01 -8.7338591465898237e+00
|
||||
15 4.6607069302660129e+00 1.7552314681858498e+01 -9.2322280339558507e+00
|
||||
16 2.4797122832464645e+01 1.5024797394989090e+01 -9.9821109807410089e+00
|
||||
17 2.6278917667758350e+01 1.2044754445814952e+01 -8.6402689896833103e+00
|
||||
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
|
||||
...
|
||||
80
unittest/force-styles/tests/fix-timestep-move_variable.yaml
Normal file
80
unittest/force-styles/tests/fix-timestep-move_variable.yaml
Normal file
@ -0,0 +1,80 @@
|
||||
---
|
||||
lammps_version: 24 Mar 2022
|
||||
date_generated: Sun Apr 3 03:16:48 2022
|
||||
epsilon: 2e-14
|
||||
skip_tests:
|
||||
prerequisites: ! |
|
||||
atom full
|
||||
fix move
|
||||
pre_commands: ! |
|
||||
variable vx equal 1.0
|
||||
variable x equal vdisplace(0.0,v_vx)
|
||||
variable vy equal 0.0
|
||||
variable y equal 0.0
|
||||
variable vz equal 0.0
|
||||
variable z equal 0.0
|
||||
post_commands: ! |
|
||||
fix test solute move variable v_x v_y v_z v_vx v_vy v_vz
|
||||
input_file: in.fourmol
|
||||
natoms: 29
|
||||
run_pos: ! |2
|
||||
1 1.7200631633077317e+00 2.4726588069312840e+00 -1.7200860244148433e-01
|
||||
2 2.3019708395540222e+00 2.9515239068888608e+00 -8.5689735572907566e-01
|
||||
3 1.3056462211944140e+00 1.2440473127136711e+00 -6.2233801468892025e-01
|
||||
4 4.2283858353148673e-01 1.4915333140468066e+00 -1.2487126845040522e+00
|
||||
5 1.1049823864064074e+00 9.3568128743071344e-01 4.0227731871484346e-01
|
||||
6 2.2941260793770599e+00 2.2719282656652909e-01 -1.2843094067857870e+00
|
||||
7 2.3401987106287963e+00 -9.1277350075786561e-03 -2.4633113224304561e+00
|
||||
8 3.1641187171852803e+00 -4.8375305955385234e-01 -6.7659823767368688e-01
|
||||
9 3.3777459838125838e+00 -2.5366338669522998e-01 2.6877644730326306e-01
|
||||
10 4.0185283555536984e+00 -1.4283966846517357e+00 -9.6733527271133024e-01
|
||||
11 3.7929780509347664e+00 -1.9871047540768743e+00 -1.8840626643185674e+00
|
||||
12 5.0030247876861225e+00 -4.8923319967572748e-01 -1.6188658531537248e+00
|
||||
13 6.0447273787895934e+00 -9.0131998547446246e-01 -1.6384447268320836e+00
|
||||
14 4.6033152817257079e+00 -4.0789761505963579e-01 -2.6554413538823063e+00
|
||||
15 4.9756315249791303e+00 5.6334269722969288e-01 -1.2437650754599008e+00
|
||||
16 4.6517554244980310e+00 -2.3957110424978438e+00 3.2908335999178327e-02
|
||||
17 4.2309964792710639e+00 -2.1022918943319384e+00 1.1491948328949437e+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 1.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
2 1.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
3 1.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
4 1.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
5 1.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
6 1.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
7 1.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
8 1.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
9 1.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
10 1.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
11 1.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
12 1.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
13 1.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
14 1.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
15 1.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
16 1.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
17 1.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
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
|
||||
...
|
||||
74
unittest/force-styles/tests/fix-timestep-move_wiggle.yaml
Normal file
74
unittest/force-styles/tests/fix-timestep-move_wiggle.yaml
Normal file
@ -0,0 +1,74 @@
|
||||
---
|
||||
lammps_version: 24 Mar 2022
|
||||
date_generated: Sun Apr 3 03:06:24 2022
|
||||
epsilon: 2e-14
|
||||
skip_tests:
|
||||
prerequisites: ! |
|
||||
atom full
|
||||
fix move
|
||||
pre_commands: ! ""
|
||||
post_commands: ! |
|
||||
fix test solute move wiggle 1.0 0.5 -1.0 1.0
|
||||
input_file: in.fourmol
|
||||
natoms: 29
|
||||
run_pos: ! |2
|
||||
1 -2.7993683669226882e-01 2.4726588069312836e+00 -1.7200860244148383e-01
|
||||
2 3.0197083955402154e-01 2.9515239068888603e+00 -8.5689735572907522e-01
|
||||
3 -6.9435377880558646e-01 1.2440473127136709e+00 -6.2233801468891981e-01
|
||||
4 -1.5771614164685137e+00 1.4915333140468063e+00 -1.2487126845040517e+00
|
||||
5 -8.9501761359359300e-01 9.3568128743071322e-01 4.0227731871484396e-01
|
||||
6 2.9412607937705959e-01 2.2719282656652884e-01 -1.2843094067857865e+00
|
||||
7 3.4019871062879559e-01 -9.1277350075789007e-03 -2.4633113224304557e+00
|
||||
8 1.1641187171852800e+00 -4.8375305955385256e-01 -6.7659823767368643e-01
|
||||
9 1.3777459838125834e+00 -2.5366338669523020e-01 2.6877644730326355e-01
|
||||
10 2.0185283555536984e+00 -1.4283966846517360e+00 -9.6733527271132980e-01
|
||||
11 1.7929780509347661e+00 -1.9871047540768745e+00 -1.8840626643185669e+00
|
||||
12 3.0030247876861220e+00 -4.8923319967572770e-01 -1.6188658531537243e+00
|
||||
13 4.0447273787895925e+00 -9.0131998547446268e-01 -1.6384447268320832e+00
|
||||
14 2.6033152817257070e+00 -4.0789761505963601e-01 -2.6554413538823058e+00
|
||||
15 2.9756315249791299e+00 5.6334269722969266e-01 -1.2437650754599003e+00
|
||||
16 2.6517554244980301e+00 -2.3957110424978443e+00 3.2908335999178820e-02
|
||||
17 2.2309964792710635e+00 -2.1022918943319389e+00 1.1491948328949442e+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 6.2831853071795862e+00 3.1415926535897931e+00 -6.2831853071795862e+00
|
||||
2 6.2831853071795862e+00 3.1415926535897931e+00 -6.2831853071795862e+00
|
||||
3 6.2831853071795862e+00 3.1415926535897931e+00 -6.2831853071795862e+00
|
||||
4 6.2831853071795862e+00 3.1415926535897931e+00 -6.2831853071795862e+00
|
||||
5 6.2831853071795862e+00 3.1415926535897931e+00 -6.2831853071795862e+00
|
||||
6 6.2831853071795862e+00 3.1415926535897931e+00 -6.2831853071795862e+00
|
||||
7 6.2831853071795862e+00 3.1415926535897931e+00 -6.2831853071795862e+00
|
||||
8 6.2831853071795862e+00 3.1415926535897931e+00 -6.2831853071795862e+00
|
||||
9 6.2831853071795862e+00 3.1415926535897931e+00 -6.2831853071795862e+00
|
||||
10 6.2831853071795862e+00 3.1415926535897931e+00 -6.2831853071795862e+00
|
||||
11 6.2831853071795862e+00 3.1415926535897931e+00 -6.2831853071795862e+00
|
||||
12 6.2831853071795862e+00 3.1415926535897931e+00 -6.2831853071795862e+00
|
||||
13 6.2831853071795862e+00 3.1415926535897931e+00 -6.2831853071795862e+00
|
||||
14 6.2831853071795862e+00 3.1415926535897931e+00 -6.2831853071795862e+00
|
||||
15 6.2831853071795862e+00 3.1415926535897931e+00 -6.2831853071795862e+00
|
||||
16 6.2831853071795862e+00 3.1415926535897931e+00 -6.2831853071795862e+00
|
||||
17 6.2831853071795862e+00 3.1415926535897931e+00 -6.2831853071795862e+00
|
||||
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
|
||||
...
|
||||
Reference in New Issue
Block a user