added "fix_modify test virial yes" and regenerated yaml files
This commit is contained in:
alphataubio
@ -1,6 +1,7 @@
|
||||
---
|
||||
lammps_version: 17 Feb 2022
|
||||
date_generated: Fri Mar 18 22:17:58 2022
|
||||
lammps_version: 27 Jun 2024
|
||||
tags: generated
|
||||
date_generated: Sat Aug 3 22:30:45 2024
|
||||
epsilon: 2e-13
|
||||
skip_tests:
|
||||
prerequisites: ! |
|
||||
@ -10,8 +11,11 @@ pre_commands: ! ""
|
||||
post_commands: ! |
|
||||
fix move all nve
|
||||
fix test solute efield 0.0 -0.1 0.1
|
||||
fix_modify test virial yes
|
||||
input_file: in.fourmol
|
||||
natoms: 29
|
||||
run_stress: ! |2-
|
||||
0.0000000000000000e+00 3.1221533030312409e-01 -2.8129669718847106e-01 0.0000000000000000e+00 0.0000000000000000e+00 2.8129669718847106e-01
|
||||
global_scalar: -0.030918633114652927
|
||||
global_vector: ! |-
|
||||
3 0 -2.220446049250313e-16 2.220446049250313e-16
|
||||
@ -46,33 +50,33 @@ run_pos: ! |2
|
||||
28 -2.7473562684513779e+00 -4.0200819932379650e+00 1.5830052163433976e+00
|
||||
29 -1.3126000191359843e+00 -3.5962518039484861e+00 2.2746342468738585e+00
|
||||
run_vel: ! |2
|
||||
1 8.1658312222614663e-03 1.6575957150422167e-02 4.7291974403202448e-03
|
||||
2 5.4638876708023821e-03 5.0404029111476506e-03 -1.3039774181753307e-03
|
||||
3 -8.2285460105815302e-03 -1.2921801247052923e-02 -4.0992611431015756e-03
|
||||
4 -3.7708744841912487e-03 -6.6156123307326833e-03 -1.0763844399678132e-03
|
||||
5 -1.1020911952034354e-02 -9.9319392840069663e-03 -2.7996700321696274e-03
|
||||
1 8.1658312222614663e-03 1.6575957150422167e-02 4.7291974403202422e-03
|
||||
2 5.4638876708023821e-03 5.0404029111476524e-03 -1.3039774181753297e-03
|
||||
3 -8.2285460105815285e-03 -1.2921801247052927e-02 -4.0992611431015730e-03
|
||||
4 -3.7708744841912487e-03 -6.6156123307326850e-03 -1.0763844399678134e-03
|
||||
5 -1.1020911952034355e-02 -9.9319392840069645e-03 -2.7996700321696287e-03
|
||||
6 -3.9693502572798259e-02 4.6742328405570736e-02 3.7202597389078947e-02
|
||||
7 9.0976114937484250e-04 -1.0062942346953162e-02 -5.1616508395410758e-02
|
||||
8 7.9254327404120941e-03 -3.2975389442540595e-03 3.4504402492869846e-02
|
||||
9 1.5591017009909064e-03 3.5830453659612422e-03 1.5180501660659096e-02
|
||||
7 9.0976114937484228e-04 -1.0062942346953162e-02 -5.1616508395410758e-02
|
||||
8 7.9254327404120941e-03 -3.2975389442540604e-03 3.4504402492869859e-02
|
||||
9 1.5591017009909053e-03 3.5830453659612426e-03 1.5180501660659096e-02
|
||||
10 2.9199490526855283e-02 -2.9258641689434338e-02 -1.5005297297757594e-02
|
||||
11 -4.7836605087433386e-03 -3.7914729059920198e-03 -2.3035595838662840e-03
|
||||
12 2.2697954637435859e-03 -3.0717924023358485e-04 -3.1050775042142892e-03
|
||||
13 2.7523035532740596e-03 5.7750272572237955e-03 -7.5235664623991166e-04
|
||||
14 3.5240740939544214e-03 -5.8353371764581791e-03 -3.9081837862824593e-03
|
||||
11 -4.7836605087433395e-03 -3.7914729059920194e-03 -2.3035595838662840e-03
|
||||
12 2.2697954637435872e-03 -3.0717924023358680e-04 -3.1050775042142913e-03
|
||||
13 2.7523035532740596e-03 5.7750272572237955e-03 -7.5235664623990917e-04
|
||||
14 3.5240740939544192e-03 -5.8353371764581765e-03 -3.9081837862824575e-03
|
||||
15 -1.8549049501666087e-03 -5.8961708769767604e-03 6.3361117899020467e-03
|
||||
16 1.8685917131732017e-02 -1.3347834929626302e-02 -4.5570644533488594e-02
|
||||
17 -1.2900152726318757e-02 9.8178161596953993e-03 3.7244993882472807e-02
|
||||
18 -8.0065793345388101e-04 -8.6270471230818341e-04 -1.4483040707563421e-03
|
||||
19 1.2452390842995829e-03 -2.5061097113172779e-03 7.2998631014686054e-03
|
||||
20 3.5930060230102141e-03 3.6938860309017889e-03 3.2322732690523012e-03
|
||||
21 -1.4689220346471620e-03 -2.7352130047668410e-04 7.0581623957410638e-04
|
||||
22 -7.0694199254063778e-03 -4.2577148925930248e-03 2.8079117595076618e-04
|
||||
23 6.0446963119010697e-03 -1.4000131615444645e-03 2.5819754845290274e-03
|
||||
24 3.1926368357822996e-04 -9.9445664356196447e-04 1.4999997179198298e-04
|
||||
25 1.3789755154241975e-04 -4.4335894822910855e-03 -8.1808135929846665e-04
|
||||
26 2.0485904038928891e-03 2.7813358638196055e-03 4.3245727151208667e-03
|
||||
27 4.5604119916965464e-04 -1.0305523051824380e-03 2.1188058452236590e-04
|
||||
28 -6.2544520862769975e-03 1.4127711175481057e-03 -1.8429821884839938e-03
|
||||
29 6.4110631531126019e-04 3.1273432715248138e-03 3.7253671107199712e-03
|
||||
18 -8.0065793345388101e-04 -8.6270471230818330e-04 -1.4483040707563431e-03
|
||||
19 1.2452390842995818e-03 -2.5061097113172792e-03 7.2998631014686071e-03
|
||||
20 3.5930060230102141e-03 3.6938860309017889e-03 3.2322732690523034e-03
|
||||
21 -1.4689220346471620e-03 -2.7352130047668405e-04 7.0581623957410638e-04
|
||||
22 -7.0694199254063787e-03 -4.2577148925930248e-03 2.8079117595076618e-04
|
||||
23 6.0446963119010697e-03 -1.4000131615444645e-03 2.5819754845290278e-03
|
||||
24 3.1926368357822991e-04 -9.9445664356196447e-04 1.4999997179198287e-04
|
||||
25 1.3789755154241959e-04 -4.4335894822910855e-03 -8.1808135929846654e-04
|
||||
26 2.0485904038928895e-03 2.7813358638196051e-03 4.3245727151208667e-03
|
||||
27 4.5604119916965442e-04 -1.0305523051824363e-03 2.1188058452236553e-04
|
||||
28 -6.2544520862769983e-03 1.4127711175481021e-03 -1.8429821884839938e-03
|
||||
29 6.4110631531126225e-04 3.1273432715248112e-03 3.7253671107199729e-03
|
||||
...
|
||||
|
||||
@ -1,6 +1,7 @@
|
||||
---
|
||||
lammps_version: 17 Feb 2022
|
||||
date_generated: Fri Mar 18 22:17:58 2022
|
||||
lammps_version: 27 Jun 2024
|
||||
tags: generated
|
||||
date_generated: Sat Aug 3 05:18:10 2024
|
||||
epsilon: 2e-13
|
||||
skip_tests:
|
||||
prerequisites: ! |
|
||||
@ -11,8 +12,11 @@ post_commands: ! |
|
||||
region half block 0 EDGE EDGE EDGE EDGE EDGE
|
||||
fix move all nve
|
||||
fix test solute efield 0.1 0.1 0.1 region half
|
||||
fix_modify test virial yes
|
||||
input_file: in.fourmol
|
||||
natoms: 29
|
||||
run_stress: ! |2-
|
||||
1.1952991612400572e+00 1.9458378941195973e+00 -3.1399685374218067e-01 1.9458378941195973e+00 -3.1399685374218067e-01 -3.1399685374218067e-01
|
||||
global_scalar: -2.8271402016174743
|
||||
global_vector: ! |-
|
||||
3 0.714877019 0.714877019 0.714877019
|
||||
@ -47,33 +51,33 @@ run_pos: ! |2
|
||||
28 -2.7473562684514778e+00 -4.0200819932382421e+00 1.5830052163435122e+00
|
||||
29 -1.3126000191360516e+00 -3.5962518039482134e+00 2.2746342468738145e+00
|
||||
run_vel: ! |2
|
||||
1 8.1708759711752958e-03 1.6517639874638803e-02 4.7902879389058383e-03
|
||||
2 5.5964331165928010e-03 5.3239383069183174e-03 -1.2861059284729379e-03
|
||||
3 -8.2292637161143385e-03 -1.2926128087381868e-02 -4.0984161443673190e-03
|
||||
1 8.1708759711752975e-03 1.6517639874638803e-02 4.7902879389058340e-03
|
||||
2 5.5964331165928010e-03 5.3239383069183226e-03 -1.2861059284729340e-03
|
||||
3 -8.2292637161143403e-03 -1.2926128087381868e-02 -4.0984161443673173e-03
|
||||
4 -3.7697526145864203e-03 -6.5725127853647532e-03 -1.1187560499435428e-03
|
||||
5 -1.1022006462580933e-02 -9.8906385073934400e-03 -2.8410749782010374e-03
|
||||
5 -1.1022006462580933e-02 -9.8906385073934400e-03 -2.8410749782010383e-03
|
||||
6 -3.9598958324881833e-02 4.6903198210396124e-02 3.7196915155023061e-02
|
||||
7 8.4653619788661286e-04 -1.0186461918106198e-02 -5.1609252834488979e-02
|
||||
7 8.4653619788661264e-04 -1.0186461918106198e-02 -5.1609252834488979e-02
|
||||
8 7.8471683791752362e-03 -3.4193297369123185e-03 3.4507457170165158e-02
|
||||
9 1.7075694205393060e-03 3.8777304373514634e-03 1.5162863367694195e-02
|
||||
9 1.7075694205393051e-03 3.8777304373514639e-03 1.5162863367694195e-02
|
||||
10 2.9215614627888371e-02 -2.9240701545949585e-02 -1.5006701597915331e-02
|
||||
11 -4.7405866731533054e-03 -3.7068192956066894e-03 -2.3045121721450906e-03
|
||||
12 2.2290126422970882e-03 -3.8809497069252936e-04 -3.1047965880797871e-03
|
||||
13 2.7935114371385656e-03 5.8586940588092199e-03 -7.5304481929041526e-04
|
||||
14 3.5665654501702681e-03 -5.7512922858593447e-03 -3.9089424767000339e-03
|
||||
15 -1.8139594485811785e-03 -5.8166150528014193e-03 6.3351631624150211e-03
|
||||
11 -4.7405866731533063e-03 -3.7068192956066894e-03 -2.3045121721450897e-03
|
||||
12 2.2290126422970895e-03 -3.8809497069252735e-04 -3.1047965880797879e-03
|
||||
13 2.7935114371385635e-03 5.8586940588092181e-03 -7.5304481929041461e-04
|
||||
14 3.5665654501702677e-03 -5.7512922858593447e-03 -3.9089424767000365e-03
|
||||
15 -1.8139594485811841e-03 -5.8166150528014202e-03 6.3351631624150228e-03
|
||||
16 1.8770941362463107e-02 -1.3183631365002509e-02 -4.5573108750104258e-02
|
||||
17 -1.2963606226862703e-02 9.6937549225388098e-03 3.7247063085491160e-02
|
||||
18 -8.0065796921844994e-04 -8.6270475993526386e-04 -1.4483040616159765e-03
|
||||
19 1.2452390834561400e-03 -2.5061097124141904e-03 7.2998631012995028e-03
|
||||
20 3.5930060224885880e-03 3.6938860305007859e-03 3.2322732691378846e-03
|
||||
21 -1.4689220363177679e-03 -2.7352129611332704e-04 7.0581624058295520e-04
|
||||
22 -7.0694199254319476e-03 -4.2577148923730610e-03 2.8079117602693740e-04
|
||||
23 6.0446963117453019e-03 -1.4000131613672311e-03 2.5819754846776472e-03
|
||||
24 3.1926367807141095e-04 -9.9445664297286387e-04 1.4999997144977533e-04
|
||||
25 1.3789754489252400e-04 -4.4335894881614539e-03 -8.1808136766960723e-04
|
||||
26 2.0485904035389413e-03 2.7813358635286672e-03 4.3245727149205113e-03
|
||||
27 4.5604120798143971e-04 -1.0305522996113419e-03 2.1188058145416930e-04
|
||||
28 -6.2544520867286501e-03 1.4127711163405999e-03 -1.8429821880090427e-03
|
||||
29 6.4110631523949934e-04 3.1273432721623264e-03 3.7253671106301819e-03
|
||||
18 -8.0065796921844994e-04 -8.6270475993526386e-04 -1.4483040616159767e-03
|
||||
19 1.2452390834561398e-03 -2.5061097124141909e-03 7.2998631012995037e-03
|
||||
20 3.5930060224885880e-03 3.6938860305007859e-03 3.2322732691378851e-03
|
||||
21 -1.4689220363177679e-03 -2.7352129611332672e-04 7.0581624058295423e-04
|
||||
22 -7.0694199254319502e-03 -4.2577148923730627e-03 2.8079117602693848e-04
|
||||
23 6.0446963117453028e-03 -1.4000131613672311e-03 2.5819754846776498e-03
|
||||
24 3.1926367807141078e-04 -9.9445664297286344e-04 1.4999997144977506e-04
|
||||
25 1.3789754489252368e-04 -4.4335894881614556e-03 -8.1808136766960712e-04
|
||||
26 2.0485904035389417e-03 2.7813358635286672e-03 4.3245727149205113e-03
|
||||
27 4.5604120798143960e-04 -1.0305522996113417e-03 2.1188058145416919e-04
|
||||
28 -6.2544520867286509e-03 1.4127711163405992e-03 -1.8429821880090427e-03
|
||||
29 6.4110631523949977e-04 3.1273432721623255e-03 3.7253671106301819e-03
|
||||
...
|
||||
|
||||
@ -1,6 +1,7 @@
|
||||
---
|
||||
lammps_version: 17 Feb 2022
|
||||
date_generated: Fri Mar 18 22:17:58 2022
|
||||
lammps_version: 27 Jun 2024
|
||||
tags: generated
|
||||
date_generated: Sat Aug 3 05:18:19 2024
|
||||
epsilon: 2e-13
|
||||
skip_tests:
|
||||
prerequisites: ! |
|
||||
@ -15,8 +16,11 @@ post_commands: ! |
|
||||
variable zforce equal 0.1*step/10.0
|
||||
fix move all nve
|
||||
fix test solute efield v_xforce 0.0 v_zforce
|
||||
fix_modify test virial yes
|
||||
input_file: in.fourmol
|
||||
natoms: 29
|
||||
run_stress: ! |2-
|
||||
0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
global_scalar: 0
|
||||
global_vector: ! |-
|
||||
3 10.275935322301738 0 -1.1102230246251565e-16
|
||||
@ -51,33 +55,33 @@ run_pos: ! |2
|
||||
28 -2.7473562684520521e+00 -4.0200819932381933e+00 1.5830052163436978e+00
|
||||
29 -1.3126000191401406e+00 -3.5962518039484013e+00 2.2746342468762424e+00
|
||||
run_vel: ! |2
|
||||
1 8.3523967935972103e-03 1.6515254595637210e-02 4.7615576657187714e-03
|
||||
2 5.8941247186566573e-03 5.1722227122822807e-03 -1.3701427920021986e-03
|
||||
3 -8.2167795197999119e-03 -1.2923450588576815e-02 -4.1004252694225585e-03
|
||||
4 -4.4263651845063874e-03 -6.5742418325391832e-03 -1.0955970988773401e-03
|
||||
5 -1.1398448905979295e-02 -9.8894689730743574e-03 -2.8263847809119743e-03
|
||||
6 -3.9500939815668802e-02 4.6887414365051332e-02 3.7133775134254386e-02
|
||||
7 6.9842523048380231e-04 -1.0129392818228253e-02 -5.1594363495221361e-02
|
||||
8 7.2583991981464485e-03 -3.4658371736488846e-03 3.4580276362563396e-02
|
||||
9 3.6026391644265426e-03 3.7375102720979521e-03 1.5034460098373481e-02
|
||||
1 8.3523967935972103e-03 1.6515254595637210e-02 4.7615576657187705e-03
|
||||
2 5.8941247186566573e-03 5.1722227122822824e-03 -1.3701427920021960e-03
|
||||
3 -8.2167795197999154e-03 -1.2923450588576812e-02 -4.1004252694225567e-03
|
||||
4 -4.4263651845063883e-03 -6.5742418325391884e-03 -1.0955970988773414e-03
|
||||
5 -1.1398448905979295e-02 -9.8894689730743592e-03 -2.8263847809119748e-03
|
||||
6 -3.9500939815668802e-02 4.6887414365051318e-02 3.7133775134254386e-02
|
||||
7 6.9842523048380199e-04 -1.0129392818228253e-02 -5.1594363495221361e-02
|
||||
8 7.2583991981464493e-03 -3.4658371736488855e-03 3.4580276362563389e-02
|
||||
9 3.6026391644265400e-03 3.7375102720979530e-03 1.5034460098373481e-02
|
||||
10 2.9376323673810063e-02 -2.9204189651235765e-02 -1.4984527368425798e-02
|
||||
11 -4.0094188700564755e-03 -3.7533811174124440e-03 -2.3323227192170864e-03
|
||||
12 1.0565849247321684e-03 -3.4812418704811908e-04 -3.0814227273971736e-03
|
||||
13 4.3770864839260621e-03 5.8265173175360025e-03 -7.6851845061108928e-04
|
||||
14 4.6081612697984357e-03 -5.7771463173504857e-03 -3.9509511241893622e-03
|
||||
15 -6.2134887575598864e-04 -5.8525914810640808e-03 6.3025497777745602e-03
|
||||
11 -4.0094188700564764e-03 -3.7533811174124440e-03 -2.3323227192170856e-03
|
||||
12 1.0565849247321719e-03 -3.4812418704811902e-04 -3.0814227273971723e-03
|
||||
13 4.3770864839260621e-03 5.8265173175359990e-03 -7.6851845061108733e-04
|
||||
14 4.6081612697984331e-03 -5.7771463173504831e-03 -3.9509511241893639e-03
|
||||
15 -6.2134887575599298e-04 -5.8525914810640808e-03 6.3025497777745576e-03
|
||||
16 2.0803569505133360e-02 -1.3197664214971504e-02 -4.5435603305981419e-02
|
||||
17 -1.4238304956511698e-02 9.7135426337891535e-03 3.7140948224551232e-02
|
||||
18 -8.0065803006974627e-04 -8.6270481571213244e-04 -1.4483040143169715e-03
|
||||
19 1.2452390814642318e-03 -2.5061097171182860e-03 7.2998631074280762e-03
|
||||
20 3.5930060197966501e-03 3.6938860290210949e-03 3.2322732711840547e-03
|
||||
21 -1.4689220487945117e-03 -2.7352130624665958e-04 7.0581629574098927e-04
|
||||
22 -7.0694199251650578e-03 -4.2577148930188916e-03 2.8079117843705611e-04
|
||||
23 6.0446963110170554e-03 -1.4000131639167685e-03 2.5819754871353917e-03
|
||||
24 3.1926366718644695e-04 -9.9445664582025264e-04 1.4999995653372725e-04
|
||||
25 1.3789753947330381e-04 -4.4335894948247627e-03 -8.1808139114999815e-04
|
||||
26 2.0485904025981279e-03 2.7813358628321202e-03 4.3245727135970882e-03
|
||||
27 4.5604125878886070e-04 -1.0305522515611520e-03 2.1188057217212626e-04
|
||||
28 -6.2544520876729867e-03 1.4127711164508190e-03 -1.8429821875256107e-03
|
||||
29 6.4110630762061020e-04 3.1273432725177990e-03 3.7253671155107236e-03
|
||||
18 -8.0065803006974627e-04 -8.6270481571213190e-04 -1.4483040143169730e-03
|
||||
19 1.2452390814642303e-03 -2.5061097171182882e-03 7.2998631074280805e-03
|
||||
20 3.5930060197966510e-03 3.6938860290210949e-03 3.2322732711840578e-03
|
||||
21 -1.4689220487945117e-03 -2.7352130624665936e-04 7.0581629574098840e-04
|
||||
22 -7.0694199251650578e-03 -4.2577148930188933e-03 2.8079117843705719e-04
|
||||
23 6.0446963110170554e-03 -1.4000131639167685e-03 2.5819754871353930e-03
|
||||
24 3.1926366718644685e-04 -9.9445664582025221e-04 1.4999995653372695e-04
|
||||
25 1.3789753947330365e-04 -4.4335894948247653e-03 -8.1808139114999804e-04
|
||||
26 2.0485904025981283e-03 2.7813358628321202e-03 4.3245727135970890e-03
|
||||
27 4.5604125878886064e-04 -1.0305522515611514e-03 2.1188057217212599e-04
|
||||
28 -6.2544520876729867e-03 1.4127711164508173e-03 -1.8429821875256107e-03
|
||||
29 6.4110630762061150e-04 3.1273432725177981e-03 3.7253671155107249e-03
|
||||
...
|
||||
|
||||
Reference in New Issue
Block a user