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Merge branch 'master' into collected-small-changes

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Axel Kohlmeyer
2020-09-17 06:51:21 -04:00
parent e839fe0d30 e924fc6d6e
commit e2fc70da62
42 changed files with 3041 additions and 2240 deletions
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110
unittest/force-styles/tests/fix-timestep-rigid_group.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:41 202
epsilon: 2.5e-13
date_generated: Tue Sep 15 22:36:53 202
epsilon: 5e-13
prerequisites: ! |
atom full
fix rigid
@ -13,65 +13,65 @@ post_commands: ! |
input_file: in.fourmol
natoms: 29
run_stress: ! |-
-1.4245356937318927e+03 -1.4496493315649675e+03 -3.6144360984224963e+03 8.4840626828643849e+02 2.0318336761611764e+02 -6.0622397707969685e+02
-1.4245356937318884e+03 -1.4496493315649705e+03 -3.6144360984225009e+03 8.4840626828644258e+02 2.0318336761611707e+02 -6.0622397707970117e+02
global_scalar: 15.7115214231781
run_pos: ! |2
1 -2.7899546863891622e-01 2.4731857340328216e+00 -1.7290667740241872e-01
2 3.0296221610264007e-01 2.9517129916957545e+00 -8.5798904387772823e-01
3 -6.9368802364134852e-01 1.2445115421754183e+00 -6.2281111198650230e-01
4 -1.5764879647103172e+00 1.4919714415841274e+00 -1.2492069414674600e+00
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11 1.7929137227577470e+00 -1.9875455388407410e+00 -1.8836565352266557e+00
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25 1.3007297593169085e+00 3.2745259354179486e+00 2.5110163874103657e+00
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7 3.4049112903270107e-01 -9.4655678322462800e-03 -2.4634480020857055e+00
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11 1.7929137227577463e+00 -1.9875455388407417e+00 -1.8836565352266530e+00
12 3.0032775230399609e+00 -4.8983022415173938e-01 -1.6190248017343634e+00
13 4.0448964162125947e+00 -9.0213155122390887e-01 -1.6385398399479545e+00
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16 2.6517373021566177e+00 -2.3957035508393694e+00 3.3389262100692485e-02
17 2.2311114924744970e+00 -2.1018393228798504e+00 1.1496088522377548e+00
18 2.1390642573201784e+00 3.0164773560693781e+00 -3.5143984803853878e+00
19 1.5353246655146278e+00 2.6305911186316133e+00 -4.2455871034737074e+00
20 2.7649421538938390e+00 3.6818603528430849e+00 -3.9364115785985550e+00
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23 5.7355405581985188e+00 -3.5789558641908918e+00 -3.8805763324089981e+00
24 2.0692780332810115e+00 3.1504920436416004e+00 3.1571131300668789e+00
25 1.3007297593169076e+00 3.2745259354179481e+00 2.5110163874103675e+00
26 2.5819416446099739e+00 4.0104903120756576e+00 3.2150249624526035e+00
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28 -2.7406520384725965e+00 -4.0207251278130975e+00 1.5828689861678511e+00
29 -1.3108232656499081e+00 -3.5992986322410760e+00 2.2680459788743503e+00
run_vel: ! |2
1 4.7093289825842518e-04 2.6351122778447999e-04 -4.4905093064114991e-04
2 4.9594625316470484e-04 9.4561370489631939e-05 -5.4581359894047949e-04
3 3.3306085115756087e-04 2.3224943880673381e-04 -2.3659455671746045e-04
4 3.3692327392261114e-04 2.1926810694051279e-04 -2.4716631558862527e-04
5 3.3642542694186013e-04 4.1797578013265895e-04 -1.8011341766657651e-04
6 2.0926869754934733e-04 2.6449308951578761e-05 -1.0508938983871863e-04
7 1.4629043007907862e-04 -1.6873376665350138e-04 -6.8354048774351599e-05
8 1.5844101624224864e-04 3.7728761274000492e-05 -1.9162715667091517e-05
9 2.1299362072601976e-04 1.6917140529157604e-04 -6.3528165037846039e-05
10 5.4261629412254251e-05 -9.4655528376811197e-05 1.0511362869146629e-04
11 -3.2194160796503320e-05 -2.2025095264758748e-04 2.0300202946212385e-04
12 1.2640586304750342e-04 -2.9851080445665075e-04 -7.9476371818247547e-05
13 8.4523575162142323e-05 -4.0583135407330540e-04 -4.7551111331702706e-05
14 9.9954050381270240e-05 -4.2610816481298321e-04 -7.9255633594381333e-05
15 2.4417481119789840e-04 -2.3521002264677917e-04 -2.4875318161049140e-04
16 -9.0958138549664179e-06 3.7774817121227626e-06 2.4035199548835075e-04
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21 -1.0671858777656380e-03 -1.1531171045499509e-03 7.3720674900162192e-04
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23 -9.7629260480941438e-04 -1.3100872491594094e-03 7.2687284219704804e-04
24 4.3308126651259334e-04 -6.6527658087322747e-04 8.4451298670663595e-04
25 4.4565811905442911e-04 -5.1298436273584274e-04 8.5878867884521559e-04
26 5.9865972692022798e-04 -7.6385263287080316e-04 8.4259943226842134e-04
1 4.7093289825842486e-04 2.6351122778447826e-04 -4.4905093064114855e-04
2 4.9594625316470495e-04 9.4561370489630651e-05 -5.4581359894047721e-04
3 3.3306085115756092e-04 2.3224943880673270e-04 -2.3659455671746018e-04
4 3.3692327392261152e-04 2.1926810694051195e-04 -2.4716631558862522e-04
5 3.3642542694185980e-04 4.1797578013265732e-04 -1.8011341766657692e-04
6 2.0926869754934785e-04 2.6449308951578490e-05 -1.0508938983871839e-04
7 1.4629043007907975e-04 -1.6873376665350062e-04 -6.8354048774351260e-05
8 1.5844101624224894e-04 3.7728761274000044e-05 -1.9162715667091402e-05
9 2.1299362072601955e-04 1.6917140529157490e-04 -6.3528165037845781e-05
10 5.4261629412254793e-05 -9.4655528376811116e-05 1.0511362869146627e-04
11 -3.2194160796502263e-05 -2.2025095264758662e-04 2.0300202946212347e-04
12 1.2640586304750418e-04 -2.9851080445665042e-04 -7.9476371818246096e-05
13 8.4523575162143095e-05 -4.0583135407330485e-04 -4.7551111331700809e-05
14 9.9954050381271487e-05 -4.2610816481298213e-04 -7.9255633594379828e-05
15 2.4417481119789889e-04 -2.3521002264677933e-04 -2.4875318161048917e-04
16 -9.0958138549662281e-06 3.7774817121223831e-06 2.4035199548835009e-04
17 5.7507224523612284e-05 2.2629217444843761e-04 2.0686920072684746e-04
18 2.9220264989359801e-04 -6.2478376436796276e-04 8.4222594596602355e-04
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21 -1.0671858777656390e-03 -1.1531171045499513e-03 7.3720674900162170e-04
22 -1.1066511338291712e-03 -1.0433933757600460e-03 7.4544544325708584e-04
23 -9.7629260480941536e-04 -1.3100872491594103e-03 7.2687284219704793e-04
24 4.3308126651259350e-04 -6.6527658087322768e-04 8.4451298670663606e-04
25 4.4565811905442927e-04 -5.1298436273584263e-04 8.5878867884521559e-04
26 5.9865972692022809e-04 -7.6385263287080348e-04 8.4259943226842155e-04
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

36
unittest/force-styles/tests/fix-timestep-rigid_molecule.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:41 202
epsilon: 2.5e-13
date_generated: Tue Sep 15 22:36:54 202
epsilon: 5e-13
prerequisites: ! |
atom full
fix rigid
@ -13,7 +13,7 @@ post_commands: ! |
input_file: in.fourmol
natoms: 29
run_stress: ! |-
-4.9200116134790363e+01 -2.6907707565987732e+01 -6.0080860422282560e+00 -2.5620423972101747e+01 -1.3450224059984075e+01 -1.4947288487004844e+00
-4.9200116134789894e+01 -2.6907707565987600e+01 -6.0080860422279923e+00 -2.5620423972101459e+01 -1.3450224059984031e+01 -1.4947288487004347e+00
global_scalar: 18.3405601674144
run_pos: ! |2
1 -2.7993683669226832e-01 2.4726588069312840e+00 -1.7200860244148433e-01
@ -33,15 +33,15 @@ run_pos: ! |2
15 2.9756315249791303e+00 5.6334269722969288e-01 -1.2437650754599008e+00
16 2.6517554244980306e+00 -2.3957110424978438e+00 3.2908335999178327e-02
17 2.2309964792710639e+00 -2.1022918943319384e+00 1.1491948328949437e+00
18 2.1392027588271301e+00 3.0171068018412783e+00 -3.5144628518856349e+00
19 1.5366124997074573e+00 2.6286809834111744e+00 -4.2452547844370221e+00
20 2.7628161763455852e+00 3.6842251687634779e+00 -3.9370881219352558e+00
21 4.9036621347791245e+00 -4.0757648442838548e+00 -3.6192617654515908e+00
18 2.1392027588271301e+00 3.0171068018412779e+00 -3.5144628518856349e+00
19 1.5366124997074571e+00 2.6286809834111748e+00 -4.2452547844370221e+00
20 2.7628161763455852e+00 3.6842251687634775e+00 -3.9370881219352554e+00
21 4.9036621347791245e+00 -4.0757648442838548e+00 -3.6192617654515904e+00
22 4.3655322291888483e+00 -4.2084949965552561e+00 -4.4622011117402334e+00
23 5.7380414793463101e+00 -3.5841969195032672e+00 -3.8827839830470219e+00
24 2.0701314765323930e+00 3.1499370533342330e+00 3.1565324852522938e+00
25 1.3030170721374783e+00 3.2711173927682244e+00 2.5081940917429759e+00
26 2.5776230782480041e+00 4.0127347068243884e+00 3.2182355138709284e+00
25 1.3030170721374779e+00 3.2711173927682249e+00 2.5081940917429768e+00
26 2.5776230782480045e+00 4.0127347068243875e+00 3.2182355138709275e+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
@ -63,15 +63,15 @@ run_vel: ! |2
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 3.6149625095704870e-04 -3.1032459262908302e-04 8.1043030117346052e-04
19 8.5103884665345441e-04 -1.4572280596788099e-03 1.0163621287634116e-03
20 -6.5204659278590758e-04 4.3989037444289831e-04 4.9909839028507966e-04
21 -1.3888125881903919e-03 -3.1978049143082570e-04 1.1455681499836646e-03
22 -1.6084223477729497e-03 -1.5355394240821158e-03 1.4772010826232373e-03
23 2.6392672378804886e-04 -3.9375414431174760e-03 -3.6991583139728127e-04
24 8.6062827067890290e-04 -9.4179873474469259e-04 5.5396395550012367e-04
25 1.5933645477487557e-03 -2.2139156625681682e-03 -5.5078029695647412e-04
26 -1.5679561743998888e-03 3.5146224354725948e-04 2.4446924193334482e-03
18 3.6149625095704908e-04 -3.1032459262908286e-04 8.1043030117346042e-04
19 8.5103884665345452e-04 -1.4572280596788108e-03 1.0163621287634116e-03
20 -6.5204659278590683e-04 4.3989037444289853e-04 4.9909839028507890e-04
21 -1.3888125881903923e-03 -3.1978049143082407e-04 1.1455681499836646e-03
22 -1.6084223477729508e-03 -1.5355394240821113e-03 1.4772010826232373e-03
23 2.6392672378805081e-04 -3.9375414431174812e-03 -3.6991583139728051e-04
24 8.6062827067890236e-04 -9.4179873474469237e-04 5.5396395550012442e-04
25 1.5933645477487542e-03 -2.2139156625681699e-03 -5.5078029695647488e-04
26 -1.5679561743998840e-03 3.5146224354726122e-04 2.4446924193334474e-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

30
unittest/force-styles/tests/fix-timestep-rigid_molecule_tri.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:41 202
date_generated: Tue Sep 15 22:36:54 202
epsilon: 5e-12
prerequisites: ! |
atom full
@ -14,7 +14,7 @@ post_commands: ! |
input_file: in.fourmol
natoms: 29
run_stress: ! |-
-4.9200116134791799e+01 -2.6907707565986644e+01 -6.0080860422294684e+00 -2.5620423972101577e+01 -1.3450224059984462e+01 -1.4947288487000847e+00
-4.9200116134789241e+01 -2.6907707565985238e+01 -6.0080860422273377e+00 -2.5620423972099417e+01 -1.3450224059984127e+01 -1.4947288486998911e+00
global_scalar: 18.3405601674143
run_pos: ! |2
1 -2.7993683669226854e-01 2.4726588069312836e+00 -1.7200860244148508e-01
@ -35,14 +35,14 @@ run_pos: ! |2
16 2.6517554244980301e+00 -2.3957110424978438e+00 3.2908335999177751e-02
17 2.2309964792710639e+00 -2.1022918943319384e+00 1.1491948328949437e+00
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19 1.5366124997074584e+00 2.6286809834111740e+00 -4.2452547844370230e+00
19 1.5366124997074566e+00 2.6286809834111740e+00 -4.2452547844370239e+00
20 2.7628161763455852e+00 3.6842251687634775e+00 -3.9370881219352558e+00
21 4.9036621347791245e+00 -4.0757648442838557e+00 -3.6192617654515917e+00
21 4.9036621347791245e+00 -4.0757648442838557e+00 -3.6192617654515900e+00
22 4.3655322291888483e+00 -4.2084949965552569e+00 -4.4622011117402334e+00
23 5.7380414793463084e+00 -3.5841969195032686e+00 -3.8827839830470223e+00
23 5.7380414793463101e+00 -3.5841969195032686e+00 -3.8827839830470232e+00
24 2.0701314765323913e+00 3.1499370533342308e+00 3.1565324852522920e+00
25 1.3030170721374779e+00 3.2711173927682236e+00 2.5081940917429755e+00
26 2.5776230782480036e+00 4.0127347068243875e+00 3.2182355138709280e+00
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@ -64,15 +64,15 @@ run_vel: ! |2
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84
unittest/force-styles/tests/fix-timestep-rigid_nph.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:41 202
epsilon: 2.5e-13
date_generated: Tue Sep 15 22:36:55 202
epsilon: 5e-13
prerequisites: ! |
atom full
fix rigid/nph
@ -13,38 +13,38 @@ post_commands: ! |
input_file: in.fourmol
natoms: 29
run_stress: ! |2-
4.3578059170174832e+01 1.7275105168494740e+01 6.7372361278298868e+01 5.1985075051780690e+01 -2.0990677390560389e+01 -7.5321398094463152e+00
global_scalar: 29.0236364415722
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global_scalar: 29.023636440848
run_pos: ! |2
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run_vel: ! |2
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2 2.7129529964126462e-03 4.6286427111164284e-03 3.5805549693846352e-03
@ -63,15 +63,15 @@ run_vel: ! |2
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84
unittest/force-styles/tests/fix-timestep-rigid_nph_small.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:41 202
epsilon: 2.5e-13
date_generated: Tue Sep 15 22:36:55 202
epsilon: 5e-13
prerequisites: ! |
atom full
fix rigid/nph/small
@ -13,38 +13,38 @@ post_commands: ! |
input_file: in.fourmol
natoms: 29
run_stress: ! |2-
2.7340318969496678e+01 4.7963870140135469e+00 6.8884396850629400e+01 2.9853310008504316e+01 -1.0857139901179401e+01 -5.1889756547613537e+00
global_scalar: 9.77678786322453
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global_scalar: 9.77678786310451
run_pos: ! |2
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@ -63,15 +63,15 @@ run_vel: ! |2
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29 -2.5054744388303732e-03 -1.6773997805290820e-04 2.8436699761004796e-03

118
unittest/force-styles/tests/fix-timestep-rigid_npt.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:41 202
epsilon: 2.5e-13
date_generated: Tue Sep 15 22:36:56 202
epsilon: 5e-13
prerequisites: ! |
atom full
fix rigid/npt
@ -12,65 +12,65 @@ post_commands: ! |
input_file: in.fourmol
natoms: 29
run_stress: ! |-
-1.6326314448657713e+03 -1.4727331978534244e+03 -3.8557370515929333e+03 5.5052891601613476e+02 4.7346742977275369e+02 -6.2035591882215908e+02
global_scalar: 106.866830724743
-1.6326314448663304e+03 -1.4727331978532306e+03 -3.8557370515932275e+03 5.5052891601644728e+02 4.7346742977310510e+02 -6.2035591882122242e+02
global_scalar: 106.866830724741
run_pos: ! |2
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2 3.1632911016085430e-01 2.9434731493855670e+00 -8.5432214735894441e-01
3 -6.7623447816539795e-01 1.2410822625702851e+00 -6.1935152269952987e-01
4 -1.5552134736900181e+00 1.4878541801000127e+00 -1.2440909745472499e+00
5 -8.7601967096356681e-01 9.3417436540695586e-01 4.0272031680403497e-01
6 3.0755837780652939e-01 2.2629147986257614e-01 -1.2791162680675363e+00
7 3.5322094628055822e-01 -1.0043890952604606e-02 -2.4548503163676925e+00
8 1.1736205127906949e+00 -4.8269091330534497e-01 -6.7273784266497216e-01
9 1.3865071239751776e+00 -2.5278331076587346e-01 2.6996653369767554e-01
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28 -2.6026086128772414e+00 -3.9329047688996477e+00 1.5399898445636326e+00
29 -1.2195954744860948e+00 -3.5211468177700955e+00 2.2116264666073553e+00
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8 1.1736205127907979e+00 -4.8269091330540537e-01 -6.7273784266507608e-01
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11 1.7991233925769246e+00 -1.9828365722517098e+00 -1.8762366544355809e+00
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16 2.6542663248057963e+00 -2.3895844048756363e+00 3.5746598094128501e-02
17 2.2355490747046538e+00 -2.0962135127180099e+00 1.1489434027780590e+00
18 2.0921160979727347e+00 2.9872159674143273e+00 -3.4902339097026891e+00
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22 4.3080557005367073e+00 -4.2177797604324549e+00 -4.4370935526124242e+00
23 5.6713237924930837e+00 -3.5912865024293716e+00 -3.8555915013182531e+00
24 2.0228224543345528e+00 3.1208125399081723e+00 3.1634860992076259e+00
25 1.2576132296055036e+00 3.2447174749294536e+00 2.5191319958251963e+00
26 2.5334951322488237e+00 3.9783477827941720e+00 3.2212409164234312e+00
27 -1.8488304998563332e+00 -4.2601261704683342e+00 2.0568476369354265e+00
28 -2.6026086128772454e+00 -3.9329047688996304e+00 1.5399898445636406e+00
29 -1.2195954744860957e+00 -3.5211468177700818e+00 2.2116264666073615e+00
run_vel: ! |2
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2 1.3060936199990425e-03 2.5041119719272501e-04 -1.4496302699049824e-03
3 8.7069732478185780e-04 6.1866591813723552e-04 -6.2317312592577423e-04
4 8.8100215742054977e-04 5.8380213791498826e-04 -6.5145037264871986e-04
5 8.7979303398027825e-04 1.1152950208759250e-03 -4.7231382224803808e-04
6 5.3965146863318037e-04 6.8643008418777597e-05 -2.7149223435852534e-04
7 3.7117679682175872e-04 -4.5322194777188925e-04 -1.7317402888836805e-04
8 4.0378854177636902e-04 9.9015358993729126e-05 -4.1783685861320472e-05
9 5.4970639315548295e-04 4.5048022318715903e-04 -1.6045108899934789e-04
10 1.2521448037932167e-04 -2.5472783650505810e-04 2.9052485920883609e-04
11 -1.0599027352509822e-04 -5.9051612835328310e-04 5.5226010155811516e-04
12 3.1798607399596227e-04 -7.9980833669007897e-04 -2.0274707260252713e-04
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25 1.2027302640324651e-03 -1.2630861421198962e-03 2.1808987508666854e-03
26 1.6116362268904522e-03 -1.9337182438142464e-03 2.1377249582866698e-03
1 1.2393084479630032e-03 7.0215195817154908e-04 -1.1910956210640377e-03
2 1.3060936199988530e-03 2.5041119719347138e-04 -1.4496302699051106e-03
3 8.7069732478159932e-04 6.1866591813748793e-04 -6.2317312592554438e-04
4 8.8100215742025042e-04 5.8380213791515870e-04 -6.5145037264846355e-04
5 8.7979303397991721e-04 1.1152950208762108e-03 -4.7231382224758082e-04
6 5.3965146863311749e-04 6.8643008418756997e-05 -2.7149223435848598e-04
7 3.7117679682181569e-04 -4.5322194777211666e-04 -1.7317402888850959e-04
8 4.0378854177636355e-04 9.9015358993666161e-05 -4.1783685861269487e-05
9 5.4970639315540587e-04 4.5048022318729201e-04 -1.6045108899919846e-04
10 1.2521448037946088e-04 -2.5472783650533852e-04 2.9052485920877543e-04
11 -1.0599027352488030e-04 -5.9051612835384288e-04 5.5226010155799091e-04
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15 6.3286464043726856e-04 -6.3068988069288280e-04 -6.5527927471360488e-04
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28 -2.3068708109787484e-04 -8.5663070212203200e-04 2.1302563179109169e-03
29 -2.5054744388303732e-03 -1.6773997805290820e-04 2.8436699761004796e-03

84
unittest/force-styles/tests/fix-timestep-rigid_npt_small.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:41 202
epsilon: 2.5e-13
date_generated: Tue Sep 15 22:36:56 202
epsilon: 5e-13
prerequisites: ! |
atom full
fix rigid/npt/small
@ -12,38 +12,38 @@ post_commands: ! |
input_file: in.fourmol
natoms: 29
run_stress: ! |-
-8.7531774792845880e+01 5.5811525713967427e+00 -5.5468297751741936e+01 -1.5316306340330462e+02 1.4641268099032845e+02 1.7263710124990443e+01
global_scalar: 77.7898343033466
-8.7531774769722233e+01 5.5811525017967618e+00 -5.5468297744356789e+01 -1.5316306343483367e+02 1.4641268097314369e+02 1.7263710089631282e+01
global_scalar: 77.7898343029329
run_pos: ! |2
1 -4.6333219629017464e-01 2.7511450055072171e+00 -1.2865946102804671e-01
2 1.7937148390197599e-01 3.2800405238541188e+00 -8.8510337855740406e-01
3 -9.2104620265683845e-01 1.3941717929286863e+00 -6.2603796687146485e-01
4 -1.8960869879713140e+00 1.6675144043870791e+00 -1.3178544214441361e+00
5 -1.1426748052070774e+00 1.0535885915280208e+00 5.0562616550060646e-01
6 1.7070712623534234e-01 2.7107933832759024e-01 -1.3571701846607818e+00
7 2.2159329060533217e-01 1.0068698962056644e-02 -2.6593507556861287e+00
8 1.1315940381700900e+00 -5.1414408469810713e-01 -6.8596713849764512e-01
9 1.3675404538221958e+00 -2.6001531899017039e-01 3.5817751536668574e-01
10 2.0752698846777538e+00 -1.5574812996955973e+00 -1.0070795245589732e+00
11 1.8261547470632262e+00 -2.1745615463232557e+00 -2.0195839000289277e+00
12 3.1626236108721919e+00 -5.2019677375527529e-01 -1.7266801053748662e+00
13 4.3131602274136434e+00 -9.7533717592330937e-01 -1.7483045222381550e+00
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28 -3.1811356909799748e+00 -4.4206486004504146e+00 1.8095625809313809e+00
29 -1.6019226098505461e+00 -3.9551927030788505e+00 2.5663248522870763e+00
1 -4.6333219629007161e-01 2.7511450055070625e+00 -1.2865946102806269e-01
2 1.7937148390204793e-01 3.2800405238539234e+00 -8.8510337855738808e-01
3 -9.2104620265671233e-01 1.3941717929286011e+00 -6.2603796687145774e-01
4 -1.8960869879711328e+00 1.6675144043869761e+00 -1.3178544214440926e+00
5 -1.1426748052069362e+00 1.0535885915279550e+00 5.0562616550054784e-01
6 1.7070712623541162e-01 2.7107933832755826e-01 -1.3571701846607374e+00
7 2.2159329060539701e-01 1.0068698962042433e-02 -2.6593507556860114e+00
8 1.1315940381701060e+00 -5.1414408469809381e-01 -6.8596713849763802e-01
9 1.3675404538221994e+00 -2.6001531899016506e-01 3.5817751536664133e-01
10 2.0752698846777218e+00 -1.5574812996955254e+00 -1.0070795245589492e+00
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13 4.3131602274134853e+00 -9.7533717592326674e-01 -1.7483045222380902e+00
14 2.7211536303664605e+00 -4.3036348628163701e-01 -2.8715539682060491e+00
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16 2.7746546569032322e+00 -2.6258578189755974e+00 9.7666596945726880e-02
17 2.3099360535750506e+00 -2.3017831004883886e+00 1.3305794265747686e+00
18 2.2091748314094701e+00 3.3564440703097080e+00 -3.8370878208998480e+00
19 1.5986312961639815e+00 2.9614993054417287e+00 -4.5778944294436021e+00
20 2.8405364052167421e+00 4.0335971973474170e+00 -4.2659151034329339e+00
21 5.2651527410670678e+00 -4.4761614286515128e+00 -3.9518304737634447e+00
22 4.7192922284117014e+00 -4.6119045765637390e+00 -4.8062296930647124e+00
23 6.1127575782518644e+00 -3.9811721108739997e+00 -4.2204729624242692e+00
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25 1.3519459804490630e+00 3.6349473854278020e+00 2.8807586653452137e+00
26 2.6413474233716503e+00 4.3893648735951771e+00 3.6035699967293215e+00
27 -2.3204235087828389e+00 -4.7905434153250859e+00 2.3919287951691697e+00
28 -3.1811356909797261e+00 -4.4206486004501846e+00 1.8095625809312565e+00
29 -1.6019226098503827e+00 -3.9551927030786480e+00 2.5663248522869146e+00
run_vel: ! |2
1 7.7867804888392077e-04 5.8970331623292821e-04 -2.2179517633030531e-04
2 2.7129529964126462e-03 4.6286427111164284e-03 3.5805549693846352e-03
@ -62,15 +62,15 @@ run_vel: ! |2
15 -4.3301707382721859e-03 -3.1802661664634938e-03 3.2037919043360571e-03
16 -9.6715751018414326e-05 -5.0016572678960377e-04 1.4945658875149626e-03
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24 1.7345816996370428e-03 -1.8508160077952193e-03 1.0723416139295039e-03
25 3.2855417747190488e-03 -4.5284294759700113e-03 -1.2529298996019375e-03
26 -3.4004728773874863e-03 8.5952141315486798e-04 5.0505027866838918e-03
18 7.2384391131466962e-04 -6.0015829212802744e-04 1.5957533238990557e-03
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20 -1.4153552732353322e-03 9.7835305930749246e-04 9.3881222516217452e-04
21 -2.7591188772323472e-03 -5.1180650802276303e-04 2.2758295071994400e-03
22 -3.2319732401280494e-03 -3.0809796427949646e-03 2.9861065768383484e-03
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29 -2.5054744388303732e-03 -1.6773997805290820e-04 2.8436699761004796e-03

110
unittest/force-styles/tests/fix-timestep-rigid_nve_group.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:42 202
epsilon: 2.5e-13
date_generated: Tue Sep 15 22:36:57 202
epsilon: 5e-13
prerequisites: ! |
atom full
fix rigid/nve
@ -13,65 +13,65 @@ post_commands: ! |
input_file: in.fourmol
natoms: 29
run_stress: ! |-
-1.4245356938010630e+03 -1.4496493316651863e+03 -3.6144360982531375e+03 8.4840626794791422e+02 2.0318336802435149e+02 -6.0622397695991776e+02
-1.4245356938011612e+03 -1.4496493316650422e+03 -3.6144360982532016e+03 8.4840626794792297e+02 2.0318336802442892e+02 -6.0622397695978816e+02
global_scalar: 15.7115214231781
run_pos: ! |2
1 -2.7899546863889757e-01 2.4731857340328407e+00 -1.7290667740246246e-01
2 3.0296221610270047e-01 2.9517129916957696e+00 -8.5798904387773733e-01
3 -6.9368802364133009e-01 1.2445115421754502e+00 -6.2281111198657968e-01
4 -1.5764879647102630e+00 1.4919714415841832e+00 -1.2492069414675773e+00
5 -8.9434512967433699e-01 9.3651699743513128e-01 4.0191726558252272e-01
6 2.9454439634454876e-01 2.2724545792546230e-01 -1.2845195053960661e+00
7 3.4049112903278611e-01 -9.4655678322095593e-03 -2.4634480020857445e+00
8 1.1644354555804766e+00 -4.8367776650961408e-01 -6.7663643940736429e-01
9 1.3781717822695931e+00 -2.5332509530012332e-01 2.6864954436590760e-01
10 2.0186368606041754e+00 -1.4285861423625910e+00 -9.6712491252777666e-01
11 1.7929137227577672e+00 -1.9875455388407388e+00 -1.8836565352266459e+00
12 3.0032775230399946e+00 -4.8983022415176181e-01 -1.6190248017342788e+00
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17 2.2311114924743678e+00 -2.1018393228798926e+00 1.1496088522377799e+00
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26 2.5819416446100352e+00 4.0104903120757118e+00 3.2150249624525613e+00
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11 1.7929137227578726e+00 -1.9875455388406436e+00 -1.8836565352267429e+00
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16 2.6517373021566577e+00 -2.3957035508393689e+00 3.3389262100618433e-02
17 2.2311114924744668e+00 -2.1018393228799419e+00 1.1496088522376777e+00
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19 1.5353246655143720e+00 2.6305911186314508e+00 -4.2455871034736816e+00
20 2.7649421538935122e+00 3.6818603528430254e+00 -3.9364115785985936e+00
21 4.9043112657301942e+00 -4.0774268210396798e+00 -3.6200836396129796e+00
22 4.3665322424286144e+00 -4.2075138112953070e+00 -4.4636587264885614e+00
23 5.7355405581987764e+00 -3.5789558641907195e+00 -3.8805763324090350e+00
24 2.0692780332810026e+00 3.1504920436416008e+00 3.1571131300668833e+00
25 1.3007297593168636e+00 3.2745259354178766e+00 2.5110163874103986e+00
26 2.5819416446099002e+00 4.0104903120757012e+00 3.2150249624525742e+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 4.7093289825842822e-04 2.6351122778447077e-04 -4.4905093064114498e-04
2 4.9594625316470929e-04 9.4561370489625745e-05 -5.4581359894047363e-04
3 3.3306085115756277e-04 2.3224943880672107e-04 -2.3659455671746167e-04
4 3.3692327392261439e-04 2.1926810694049314e-04 -2.4716631558863080e-04
5 3.3642542694186029e-04 4.1797578013264637e-04 -1.8011341766657562e-04
6 2.0926869754934836e-04 2.6449308951571896e-05 -1.0508938983872182e-04
7 1.4629043007908084e-04 -1.6873376665350970e-04 -6.8354048774359419e-05
8 1.5844101624224778e-04 3.7728761274000532e-05 -1.9162715667091917e-05
9 2.1299362072601795e-04 1.6917140529157899e-04 -6.3528165037841878e-05
10 5.4261629412252272e-05 -9.4655528376805682e-05 1.0511362869146485e-04
11 -3.2194160796505001e-05 -2.2025095264758494e-04 2.0300202946211710e-04
12 1.2640586304750337e-04 -2.9851080445663953e-04 -7.9476371818245541e-05
13 8.4523575162141496e-05 -4.0583135407328702e-04 -4.7551111331698668e-05
14 9.9954050381271663e-05 -4.2610816481297622e-04 -7.9255633594383908e-05
15 2.4417481119789943e-04 -2.3521002264676751e-04 -2.4875318161048533e-04
16 -9.0958138549712697e-06 3.7774817121341365e-06 2.4035199548835218e-04
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20 4.1224811789515093e-04 -7.4115205415990477e-04 8.3678612337509482e-04
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25 4.4565811905435875e-04 -5.1298436273585293e-04 8.5878867884519347e-04
26 5.9865972692021269e-04 -7.6385263287081313e-04 8.4259943226841743e-04
1 4.7093289825841293e-04 2.6351122778450878e-04 -4.4905093064113820e-04
2 4.9594625316469953e-04 9.4561370489667690e-05 -5.4581359894048231e-04
3 3.3306085115754900e-04 2.3224943880673573e-04 -2.3659455671744771e-04
4 3.3692327392259743e-04 2.1926810694050262e-04 -2.4716631558861427e-04
5 3.3642542694184180e-04 4.1797578013266394e-04 -1.8011341766654835e-04
6 2.0926869754934465e-04 2.6449308951570318e-05 -1.0508938983871884e-04
7 1.4629043007908249e-04 -1.6873376665352393e-04 -6.8354048774366371e-05
8 1.5844101624224789e-04 3.7728761273996988e-05 -1.9162715667088746e-05
9 2.1299362072601516e-04 1.6917140529158729e-04 -6.3528165037833679e-05
10 5.4261629412260051e-05 -9.4655528376821931e-05 1.0511362869146147e-04
11 -3.2194160796493915e-05 -2.2025095264761762e-04 2.0300202946211090e-04
12 1.2640586304751801e-04 -2.9851080445664316e-04 -7.9476371818270898e-05
13 8.4523575162162963e-05 -4.0583135407329249e-04 -4.7551111331733104e-05
14 9.9954050381287994e-05 -4.2610816481298853e-04 -7.9255633594414862e-05
15 2.4417481119791065e-04 -2.3521002264675271e-04 -2.4875318161051281e-04
16 -9.0958138549621353e-06 3.7774817121143600e-06 2.4035199548835649e-04
17 5.7507224523608761e-05 2.2629217444844084e-04 2.0686920072687044e-04
18 2.9220264989358500e-04 -6.2478376436791039e-04 8.4222594596602756e-04
19 2.0572616567796797e-04 -5.0334424271721316e-04 8.4953929443210886e-04
20 4.1224811789512605e-04 -7.4115205416005038e-04 8.3678612337508614e-04
21 -1.0671858777656232e-03 -1.1531171045500114e-03 7.3720674900161617e-04
22 -1.1066511338291647e-03 -1.0433933757601002e-03 7.4544544325707944e-04
23 -9.7629260480938673e-04 -1.3100872491594617e-03 7.2687284219704544e-04
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28 -2.3068708109787484e-04 -8.5663070212203200e-04 2.1302563179109169e-03
29 -2.5054744388303732e-03 -1.6773997805290820e-04 2.8436699761004796e-03

44
unittest/force-styles/tests/fix-timestep-rigid_nve_molecule.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:42 202
epsilon: 2.5e-13
date_generated: Tue Sep 15 22:36:57 202
epsilon: 5e-13
prerequisites: ! |
atom full
fix rigid/nve
@ -13,8 +13,8 @@ post_commands: ! |
input_file: in.fourmol
natoms: 29
run_stress: ! |-
-4.9200114783104425e+01 -2.6907707681632978e+01 -6.0080872466970643e+00 -2.5620425754068116e+01 -1.3450222537284642e+01 -1.4947348675137455e+00
global_scalar: 18.3405601681427
-4.9200114774917928e+01 -2.6907707694141234e+01 -6.0080872444876876e+00 -2.5620425756344922e+01 -1.3450222538011758e+01 -1.4947348732783965e+00
global_scalar: 18.3405601673644
run_pos: ! |2
1 -2.7993683669226832e-01 2.4726588069312840e+00 -1.7200860244148433e-01
2 3.0197083955402204e-01 2.9515239068888608e+00 -8.5689735572907566e-01
@ -33,15 +33,15 @@ run_pos: ! |2
15 2.9756315249791303e+00 5.6334269722969288e-01 -1.2437650754599008e+00
16 2.6517554244980306e+00 -2.3957110424978438e+00 3.2908335999178327e-02
17 2.2309964792710639e+00 -2.1022918943319384e+00 1.1491948328949437e+00
18 2.1392027588259426e+00 3.0171068018410385e+00 -3.5144628518857144e+00
19 1.5366124996933792e+00 2.6286809834308120e+00 -4.2452547844370390e+00
20 2.7628161763644057e+00 3.6842251687447973e+00 -3.9370881219349219e+00
21 4.9036621348239384e+00 -4.0757648444484591e+00 -3.6192617654929755e+00
22 4.3655322292403929e+00 -4.2084949963658875e+00 -4.4622011118416509e+00
23 5.7380414791158731e+00 -3.5841969190355476e+00 -3.8827839827804009e+00
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25 1.3030170721374641e+00 3.2711173928413317e+00 2.5081940917372791e+00
26 2.5776230786045939e+00 4.0127347066259897e+00 3.2182355135086644e+00
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19 1.5366124996934336e+00 2.6286809834236959e+00 -4.2452547844313493e+00
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28 -2.7406520384725965e+00 -4.0207251278130975e+00 1.5828689861678511e+00
29 -1.3108232656499081e+00 -3.5992986322410760e+00 2.2680459788743503e+00
@ -63,15 +63,15 @@ run_vel: ! |2
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26 -1.5679561733890394e-03 3.5146224505577979e-04 2.4446924196328459e-03
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19 8.5103884664914189e-04 -1.4572280597118458e-03 1.0163621287571445e-03
20 -6.5204659274939046e-04 4.3989037444674766e-04 4.9909839028631543e-04
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22 -1.6084223473476298e-03 -1.5355394235202365e-03 1.4772010819351848e-03
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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

76
unittest/force-styles/tests/fix-timestep-rigid_nve_single.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:42 202
epsilon: 2.5e-13
date_generated: Tue Sep 15 22:36:58 202
epsilon: 5e-13
prerequisites: ! |
atom full
fix rigid/nve
@ -13,26 +13,26 @@ post_commands: ! |
input_file: in.fourmol
natoms: 29
run_stress: ! |-
-1.3754817467882001e+03 -1.4228425246443051e+03 -3.6087196200592211e+03 8.7407043142561224e+02 2.1665316510417915e+02 -6.0480791467760923e+02
global_scalar: 4.53142303857025
-1.3754817467882772e+03 -1.4228425246441275e+03 -3.6087196200592480e+03 8.7407043142559348e+02 2.1665316510426322e+02 -6.0480791467747576e+02
global_scalar: 4.53142303857033
run_pos: ! |2
1 -2.7899546859691271e-01 2.4731857340428940e+00 -1.7290667720880570e-01
2 3.0296221616799635e-01 2.9517129917211671e+00 -8.5798904365355999e-01
3 -6.9368802362164272e-01 1.2445115422150048e+00 -6.2281111185293192e-01
4 -1.5764879646738923e+00 1.4919714416722523e+00 -1.2492069413382727e+00
5 -8.9434512967957924e-01 9.3651699743540839e-01 4.0191726569948305e-01
6 2.9454439635069130e-01 2.2724545796945167e-01 -1.2845195052894625e+00
7 3.4049112905320356e-01 -9.4655677385257209e-03 -2.4634480019885614e+00
8 1.1644354555589551e+00 -4.8367776651302752e-01 -6.7663643931661333e-01
9 1.3781717822376145e+00 -2.5332509534949033e-01 2.6864954447022071e-01
10 2.0186368605645622e+00 -1.4285861423743027e+00 -9.6712491246322974e-01
11 1.7929137227201126e+00 -1.9875455388074434e+00 -1.8836565351900285e+00
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14 2.6035151245156194e+00 -4.0874995488538468e-01 -2.6555999073601440e+00
15 2.9761196776309022e+00 5.6287237451795524e-01 -1.2442626194415798e+00
16 2.6517373020763406e+00 -2.3957035509096727e+00 3.3389262134360442e-02
17 2.2311114923823547e+00 -2.1018393229880195e+00 1.1496088522769190e+00
1 -2.7899546859706881e-01 2.4731857340427750e+00 -1.7290667720866193e-01
2 3.0296221616781649e-01 2.9517129917211218e+00 -8.5798904365338713e-01
3 -6.9368802362172777e-01 1.2445115422148878e+00 -6.2281111185285920e-01
4 -1.5764879646739900e+00 1.4919714416721197e+00 -1.2492069413381908e+00
5 -8.9434512967965252e-01 9.3651699743522254e-01 4.0191726569953845e-01
6 2.9454439635066831e-01 2.2724545796942719e-01 -1.2845195052894431e+00
7 3.4049112905319934e-01 -9.4655677384814507e-03 -2.4634480019885556e+00
8 1.1644354555589707e+00 -4.8367776651303718e-01 -6.7663643931662931e-01
9 1.3781717822376129e+00 -2.5332509534954067e-01 2.6864954447021949e-01
10 2.0186368605646337e+00 -1.4285861423742481e+00 -9.6712491246329535e-01
11 1.7929137227202196e+00 -1.9875455388073511e+00 -1.8836565351901273e+00
12 3.0032775230343667e+00 -4.8983022415922672e-01 -1.6190248016125368e+00
13 4.0448964161972993e+00 -9.0213155125590028e-01 -1.6385398398261621e+00
14 2.6035151245156412e+00 -4.0874995488520105e-01 -2.6555999073601511e+00
15 2.9761196776308623e+00 5.6287237451808192e-01 -1.2442626194415292e+00
16 2.6517373020764632e+00 -2.3957035509096389e+00 3.3389262134244646e-02
17 2.2311114923824555e+00 -2.1018393229880719e+00 1.1496088522768189e+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
@ -46,23 +46,23 @@ run_pos: ! |2
28 -2.7406520384725965e+00 -4.0207251278130975e+00 1.5828689861678511e+00
29 -1.3108232656499081e+00 -3.5992986322410760e+00 2.2680459788743503e+00
run_vel: ! |2
1 4.7093296226166030e-04 2.6351124312056276e-04 -4.4905063547614088e-04
2 4.9594635271877621e-04 9.4561409237131533e-05 -5.4581325723052814e-04
3 3.3306088119083302e-04 2.3224949911014063e-04 -2.3659435306900835e-04
4 3.3692332940286982e-04 2.1926824120527540e-04 -2.4716611858556823e-04
5 3.3642541894624174e-04 4.1797578053942325e-04 -1.8011323945928826e-04
6 2.0926870695908416e-04 2.6449376032433866e-05 -1.0508922741401649e-04
7 1.4629046128363069e-04 -1.6873362379724041e-04 -6.8353900724078427e-05
8 1.5844098346817965e-04 3.7728756087618508e-05 -1.9162577392849601e-05
9 2.1299357198252983e-04 1.6917133003967010e-04 -6.3528006071196204e-05
10 5.4261569071245287e-05 -9.4655546204693502e-05 1.0511372702289562e-04
11 -3.2194218121523810e-05 -2.2025090185602106e-04 2.0300208519292106e-04
12 1.2640585449263605e-04 -2.9851081600945606e-04 -7.9476186245574772e-05
13 8.4523551795102371e-05 -4.0583140303606291e-04 -4.7550925831929232e-05
14 9.9954071734164831e-05 -4.2610809338913152e-04 -7.9255453072665335e-05
15 2.4417483202630110e-04 -2.3521005781667857e-04 -2.4875292755151528e-04
16 -9.0959360838858137e-06 3.7773746063309333e-06 2.4035204669042528e-04
17 5.7507084250805080e-05 2.2629200960630369e-04 2.0686926033794975e-04
1 4.7093296226164512e-04 2.6351124312060207e-04 -4.4905063547613525e-04
2 4.9594635271876732e-04 9.4561409237174874e-05 -5.4581325723053746e-04
3 3.3306088119081914e-04 2.3224949911015690e-04 -2.3659435306899615e-04
4 3.3692332940285356e-04 2.1926824120528714e-04 -2.4716611858555419e-04
5 3.3642541894622217e-04 4.1797578053944228e-04 -1.8011323945926297e-04
6 2.0926870695908053e-04 2.6449376032433595e-05 -1.0508922741401471e-04
7 1.4629046128363337e-04 -1.6873362379725315e-04 -6.8353900724086707e-05
8 1.5844098346817900e-04 3.7728756087615784e-05 -1.9162577392846985e-05
9 2.1299357198252555e-04 1.6917133003967901e-04 -6.3528006071188276e-05
10 5.4261569071252172e-05 -9.4655546204709209e-05 1.0511372702289220e-04
11 -3.2194218121513158e-05 -2.2025090185605299e-04 2.0300208519291455e-04
12 1.2640585449265077e-04 -2.9851081600945932e-04 -7.9476186245599193e-05
13 8.4523551795123811e-05 -4.0583140303606844e-04 -4.7550925831962043e-05
14 9.9954071734182138e-05 -4.2610809338914323e-04 -7.9255453072695788e-05
15 2.4417483202631259e-04 -2.3521005781666340e-04 -2.4875292755154174e-04
16 -9.0959360838789561e-06 3.7773746063112143e-06 2.4035204669043016e-04
17 5.7507084250803752e-05 2.2629200960629542e-04 2.0686926033796743e-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

44
unittest/force-styles/tests/fix-timestep-rigid_nve_small.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:42 202
epsilon: 2.5e-13
date_generated: Tue Sep 15 22:36:58 202
epsilon: 5e-13
prerequisites: ! |
atom full
fix rigid/nve/small
@ -13,8 +13,8 @@ post_commands: ! |
input_file: in.fourmol
natoms: 29
run_stress: ! |-
-4.9200114783104425e+01 -2.6907707681632978e+01 -6.0080872466970643e+00 -2.5620425754068116e+01 -1.3450222537284642e+01 -1.4947348675137455e+00
global_scalar: 0.500731871980239
-4.9200114774917928e+01 -2.6907707694141234e+01 -6.0080872444876876e+00 -2.5620425756344922e+01 -1.3450222538011758e+01 -1.4947348732783965e+00
global_scalar: 0.50073187196632
run_pos: ! |2
1 -2.7993683669226832e-01 2.4726588069312840e+00 -1.7200860244148433e-01
2 3.0197083955402204e-01 2.9515239068888608e+00 -8.5689735572907566e-01
@ -33,15 +33,15 @@ run_pos: ! |2
15 2.9756315249791303e+00 5.6334269722969288e-01 -1.2437650754599008e+00
16 2.6517554244980306e+00 -2.3957110424978438e+00 3.2908335999178327e-02
17 2.2309964792710639e+00 -2.1022918943319384e+00 1.1491948328949437e+00
18 2.1392027588259426e+00 3.0171068018410385e+00 -3.5144628518857144e+00
19 1.5366124996933792e+00 2.6286809834308120e+00 -4.2452547844370390e+00
20 2.7628161763644057e+00 3.6842251687447973e+00 -3.9370881219349219e+00
21 4.9036621348239384e+00 -4.0757648444484591e+00 -3.6192617654929755e+00
22 4.3655322292403929e+00 -4.2084949963658875e+00 -4.4622011118416509e+00
23 5.7380414791158731e+00 -3.5841969190355476e+00 -3.8827839827804009e+00
24 2.0701314764430689e+00 3.1499370533656190e+00 3.1565324853444698e+00
25 1.3030170721374641e+00 3.2711173928413317e+00 2.5081940917372791e+00
26 2.5776230786045939e+00 4.0127347066259897e+00 3.2182355135086644e+00
18 2.1392027588270928e+00 3.0171068018423082e+00 -3.5144628518853867e+00
19 1.5366124996934336e+00 2.6286809834236959e+00 -4.2452547844313493e+00
20 2.7628161763597592e+00 3.6842251687468450e+00 -3.9370881219419189e+00
21 4.9036621348471368e+00 -4.0757648444604762e+00 -3.6192617654906609e+00
22 4.3655322292129357e+00 -4.2084949964269480e+00 -4.4622011117992786e+00
23 5.7380414790507261e+00 -3.5841969189265162e+00 -3.8827839828320116e+00
24 2.0701314764933532e+00 3.1499370533556008e+00 3.1565324853054118e+00
25 1.3030170721038390e+00 3.2711173927738786e+00 2.5081940917867680e+00
26 2.5776230784374867e+00 4.0127347067334345e+00 3.2182355136150917e+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
@ -63,15 +63,15 @@ run_vel: ! |2
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 3.6149625095274778e-04 -3.1032459262586538e-04 8.1043030117478813e-04
19 8.5103884663454885e-04 -1.4572280597095664e-03 1.0163621287550262e-03
20 -6.5204659274983282e-04 4.3989037446081253e-04 4.9909839028816031e-04
21 -1.3888125887768562e-03 -3.1978049174111308e-04 1.1455681505473695e-03
22 -1.6084223472408303e-03 -1.5355394238968283e-03 1.4772010818589064e-03
23 2.6392672559722471e-04 -3.9375414420642855e-03 -3.6991583288341215e-04
24 8.6062827042478272e-04 -9.4179873506334698e-04 5.5396395546095079e-04
25 1.5933645477524169e-03 -2.2139156628045906e-03 -5.5078029709943800e-04
26 -1.5679561733890394e-03 3.5146224505577979e-04 2.4446924196328459e-03
18 3.6149625094898083e-04 -3.1032459262177046e-04 8.1043030117471950e-04
19 8.5103884664914189e-04 -1.4572280597118458e-03 1.0163621287571445e-03
20 -6.5204659274939046e-04 4.3989037444674766e-04 4.9909839028631543e-04
21 -1.3888125888095134e-03 -3.1978049191290828e-04 1.1455681505629727e-03
22 -1.6084223473476298e-03 -1.5355394235202365e-03 1.4772010819351848e-03
23 2.6392672583440695e-04 -3.9375414417551127e-03 -3.6991583302200246e-04
24 8.6062827046548757e-04 -9.4179873487668705e-04 5.5396395555797225e-04
25 1.5933645478462869e-03 -2.2139156628290971e-03 -5.5078029723781006e-04
26 -1.5679561736454228e-03 3.5146224433513598e-04 2.4446924193838983e-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-rigid_nvt.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:42 202
date_generated: Tue Sep 15 22:36:59 202
epsilon: 5e-13
prerequisites: ! |
atom full
@ -12,26 +12,26 @@ post_commands: ! |
input_file: in.fourmol
natoms: 29
run_stress: ! |-
-1.3123962047751329e+03 -1.3675423591737690e+03 -3.5468492999580276e+03 7.8271738572462300e+02 2.6480486115425720e+02 -7.6950536863901277e+02
global_scalar: 68.0865964742217
-1.3123962047757550e+03 -1.3675423591710455e+03 -3.5468492999583855e+03 7.8271738572396384e+02 2.6480486115495091e+02 -7.6950536863736306e+02
global_scalar: 68.0865964742317
run_pos: ! |2
1 -2.7802951913770868e-01 2.4737132264328308e+00 -1.7381271738810056e-01
2 3.0397800832728550e-01 2.9519031941438283e+00 -8.5908822750516822e-01
3 -6.9299720296286593e-01 1.2449766685883559e+00 -6.2329294828441417e-01
4 -1.5757894675962001e+00 1.4924105480993224e+00 -1.2497098747252475e+00
5 -8.9364750934319548e-01 9.3735293261268249e-01 4.0154813851909255e-01
6 2.9498813449207129e-01 2.2729986883011363e-01 -1.2847387164263608e+00
7 3.4080910885033866e-01 -9.8008218366116284e-03 -2.4635938021180581e+00
8 1.1647778042703230e+00 -4.8360070140693001e-01 -6.7668409924195017e-01
9 1.3786230528159205e+00 -2.5298559880078242e-01 2.6851325883864419e-01
10 2.0187712935455902e+00 -1.4287732348430000e+00 -9.6692440387054135e-01
11 1.7928755785816499e+00 -1.9879833661326805e+00 -1.8832605388676149e+00
12 3.0035558347416837e+00 -4.9042429038483137e-01 -1.6191927838344911e+00
13 4.0450911337524778e+00 -9.0293975523458492e-01 -1.6386440514131717e+00
14 2.6037405819191823e+00 -4.0959881564364919e-01 -2.6557674031620193e+00
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16 2.6517453810130034e+00 -2.3956939898031364e+00 3.3859750044474057e-02
17 2.2312525656134730e+00 -2.1013855689257279e+00 1.1500124166849996e+00
1 -2.7802951913990959e-01 2.4737132264311215e+00 -1.7381271738602289e-01
2 3.0397800832473609e-01 2.9519031941431444e+00 -8.5908822750267100e-01
3 -6.9299720296404743e-01 1.2449766685866726e+00 -6.2329294828335358e-01
4 -1.5757894675975461e+00 1.4924105480974301e+00 -1.2497098747240374e+00
5 -8.9364750934418624e-01 9.3735293261000852e-01 4.0154813851989335e-01
6 2.9498813449175199e-01 2.2729986882976547e-01 -1.2847387164260673e+00
7 3.4080910885027837e-01 -9.8008218359699473e-03 -2.4635938021179546e+00
8 1.1647778042705452e+00 -4.8360070140706557e-01 -6.7668409924218165e-01
9 1.3786230528159027e+00 -2.5298559880150862e-01 2.6851325883861188e-01
10 2.0187712935465942e+00 -1.4287732348422091e+00 -9.6692440387148870e-01
11 1.7928755785831587e+00 -1.9879833661313322e+00 -1.8832605388690278e+00
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13 4.0450911337530959e+00 -9.0293975523160919e-01 -1.6386440514135796e+00
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15 2.9766330093335447e+00 5.6240461100771322e-01 -1.2447686007433758e+00
16 2.6517453810147344e+00 -2.3956939898026426e+00 3.3859750042781744e-02
17 2.2312525656149020e+00 -2.1013855689264771e+00 1.1500124166835219e+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
@ -45,23 +45,23 @@ run_pos: ! |2
28 -2.7406520384725965e+00 -4.0207251278130975e+00 1.5828689861678511e+00
29 -1.3108232656499081e+00 -3.5992986322410760e+00 2.2680459788743503e+00
run_vel: ! |2
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2 1.9401022924564379e-03 3.6428754787360968e-04 -2.1069540627800783e-03
3 1.3158623602991188e-03 8.9265747656383358e-04 -9.2144725682236322e-04
4 1.3306255280105470e-03 8.4281508655937773e-04 -9.6194026572644226e-04
5 1.3289682243421974e-03 1.6048237018825233e-03 -7.0511232123213988e-04
6 8.4113718611853719e-04 1.0389683283150482e-04 -4.1697370456886506e-04
7 5.9950574545609200e-04 -6.4437674895145240e-04 -2.7586696717539212e-04
8 6.4634547270653927e-04 1.4734228826541389e-04 -8.7540766366893413e-05
9 8.5561404484529586e-04 6.5123532540296175e-04 -2.5782947158571319e-04
10 2.4688038968437656e-04 -3.5995975343979376e-04 3.8912416843293868e-04
11 -8.4672359473885383e-05 -8.4134349031467540e-04 7.6463157764253384e-04
12 5.2321633256236573e-04 -1.1418047427479729e-03 -3.1842516233433678e-04
13 3.6258187754787622e-04 -1.5531581259492578e-03 -1.9590476903839454e-04
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15 9.7471807923322747e-04 -8.9939841791080669e-04 -9.6757308853273301e-04
16 4.1534888644708355e-06 1.7705740203958010e-05 9.0753010117789151e-04
17 2.5969943716028801e-04 8.7075266710323401e-04 7.7887058799549764e-04
1 1.8443993556501194e-03 1.0121779580014880e-03 -1.7361326034900004e-03
2 1.9401022924558353e-03 3.6428754787592717e-04 -2.1069540627804630e-03
3 1.3158623602983117e-03 8.9265747656461518e-04 -9.2144725682164765e-04
4 1.3306255280096098e-03 8.4281508655990065e-04 -9.6194026572564277e-04
5 1.3289682243410694e-03 1.6048237018834058e-03 -7.0511232123071578e-04
6 8.4113718611833759e-04 1.0389683283144291e-04 -4.1697370456874000e-04
7 5.9950574545626460e-04 -6.4437674895215539e-04 -2.7586696717582770e-04
8 6.4634547270651889e-04 1.4734228826522393e-04 -8.7540766366731677e-05
9 8.5561404484505246e-04 6.5123532540337949e-04 -2.5782947158524541e-04
10 2.4688038968480883e-04 -3.5995975344065598e-04 3.8912416843275036e-04
11 -8.4672359473207540e-05 -8.4134349031640384e-04 7.6463157764214765e-04
12 5.2321633256319677e-04 -1.1418047427480885e-03 -3.1842516233562650e-04
13 3.6258187754908706e-04 -1.5531581259494627e-03 -1.9590476904013686e-04
14 4.2166181631324295e-04 -1.6310415916630534e-03 -3.1740232809360442e-04
15 9.7471807923383419e-04 -8.9939841790992849e-04 -9.6757308853409715e-04
16 4.1534888649229478e-06 1.7705740202855492e-05 9.0753010117813307e-04
17 2.5969943716026037e-04 8.7075266710270329e-04 7.7887058799645153e-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

44
unittest/force-styles/tests/fix-timestep-rigid_nvt_small.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:42 202
epsilon: 2.5e-13
date_generated: Tue Sep 15 22:36:59 202
epsilon: 5e-13
prerequisites: ! |
atom full
fix rigid/nvt/small
@ -12,8 +12,8 @@ post_commands: ! |
input_file: in.fourmol
natoms: 29
run_stress: ! |-
-1.4827261120559041e+02 -1.8411194247813761e+01 -1.0752762861073667e+02 -2.1814511473385389e+02 1.7027764309482512e+02 2.1058942295369583e+01
global_scalar: 0.953260955609303
-1.4827261116680450e+02 -1.8411194349753366e+01 -1.0752762859308652e+02 -2.1814511477016262e+02 1.7027764307147635e+02 2.1058942244057143e+01
global_scalar: 0.953260955473961
run_pos: ! |2
1 -2.7993683669226832e-01 2.4726588069312840e+00 -1.7200860244148433e-01
2 3.0197083955402204e-01 2.9515239068888608e+00 -8.5689735572907566e-01
@ -32,15 +32,15 @@ run_pos: ! |2
15 2.9756315249791303e+00 5.6334269722969288e-01 -1.2437650754599008e+00
16 2.6517554244980306e+00 -2.3957110424978438e+00 3.2908335999178327e-02
17 2.2309964792710639e+00 -2.1022918943319384e+00 1.1491948328949437e+00
18 2.1395635672932589e+00 3.0168023048438113e+00 -3.5136606977881328e+00
19 1.5374727853250358e+00 2.6272080573122807e+00 -4.2442423140709664e+00
20 2.7621434608188427e+00 3.6846842324656390e+00 -3.9366036440732435e+00
21 4.9022821624140818e+00 -4.0760572703872384e+00 -3.6181235131011493e+00
22 4.3639257460005378e+00 -4.2100277322528781e+00 -4.4607219431898768e+00
23 5.7383384136101201e+00 -3.5881799321988401e+00 -3.8831848686362500e+00
24 2.0709922900187094e+00 3.1490053461587988e+00 3.1570777021928111e+00
25 1.3046262535950155e+00 3.2688902578411003e+00 2.5076144139609760e+00
26 2.5760050692221945e+00 4.0131166908052700e+00 3.2207051908682689e+00
18 2.1395635672981443e+00 3.0168023048492310e+00 -3.5136606977867388e+00
19 1.5374727853253387e+00 2.6272080572819609e+00 -4.2442423140467360e+00
20 2.7621434607990372e+00 3.6846842324743214e+00 -3.9366036441030396e+00
21 4.9022821625125470e+00 -4.0760572704380627e+00 -3.6181235130909242e+00
22 4.3639257458824501e+00 -4.2100277325126187e+00 -4.4607219430080747e+00
23 5.7383384133351401e+00 -3.5881799317362106e+00 -3.8831848688588710e+00
24 2.0709922902331592e+00 3.1490053461169678e+00 3.1570777020268803e+00
25 1.3046262534530633e+00 3.2688902575528282e+00 2.5076144141701078e+00
26 2.5760050685080813e+00 4.0131166912605272e+00 3.2207051913215210e+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
@ -62,15 +62,15 @@ run_vel: ! |2
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 7.8522439442960720e-04 -6.6826115066907776e-04 1.7528441282148588e-03
19 1.8628941717468176e-03 -3.1840047050999288e-03 2.2062694139862180e-03
20 -1.4430972530733339e-03 9.7564145849438695e-04 1.0686492192934641e-03
21 -3.0047717243369713e-03 -6.6139343733813178e-04 2.4784169375747654e-03
22 -3.4980341561451885e-03 -3.3380963360956396e-03 3.2191613971836179e-03
23 5.9333930339444674e-04 -8.6231086246656499e-03 -8.2692040217646409e-04
24 1.8727912307154753e-03 -2.0349136837723969e-03 1.1951471744036815e-03
25 3.4887365949246578e-03 -4.8232966886339428e-03 -1.2263764476660806e-03
26 -3.4770257985509852e-03 7.8662050889240958e-04 5.3381090683576344e-03
18 7.8522439440007548e-04 -6.6826115062653757e-04 1.7528441282153480e-03
19 1.8628941719211860e-03 -3.1840047051916367e-03 2.2062694140207390e-03
20 -1.4430972531298200e-03 9.7564145841628493e-04 1.0686492192569896e-03
21 -3.0047717246574372e-03 -6.6139343888744952e-04 2.4784169377340712e-03
22 -3.4980341571643780e-03 -3.3380963325930985e-03 3.2191613979274045e-03
23 5.9333930569297963e-04 -8.6231086219834985e-03 -8.2692040355627789e-04
24 1.8727912311097637e-03 -2.0349136820274911e-03 1.1951471753018509e-03
25 3.4887365958745937e-03 -4.8232966889391275e-03 -1.2263764490291341e-03
26 -3.4770258010749858e-03 7.8662050223200905e-04 5.3381090661352281e-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

76
unittest/force-styles/tests/fix-timestep-rigid_single.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:42 202
epsilon: 2.5e-13
date_generated: Tue Sep 15 22:37:00 202
epsilon: 5e-13
prerequisites: ! |
atom full
fix rigid
@ -13,26 +13,26 @@ post_commands: ! |
input_file: in.fourmol
natoms: 29
run_stress: ! |-
-1.3754817466835852e+03 -1.4228425246165939e+03 -3.6087196201913630e+03 8.7407043149698166e+02 2.1665316519768876e+02 -6.0480791462031175e+02
global_scalar: 4.53142303857031
-1.3754817466835989e+03 -1.4228425246166139e+03 -3.6087196201914344e+03 8.7407043149698939e+02 2.1665316519769868e+02 -6.0480791462033017e+02
global_scalar: 4.53142303857029
run_pos: ! |2
1 -2.7899546859693181e-01 2.4731857340428789e+00 -1.7290667720876129e-01
2 3.0296221616793595e-01 2.9517129917211555e+00 -8.5798904365355089e-01
3 -6.9368802362166315e-01 1.2445115422149753e+00 -6.2281111185285432e-01
4 -1.5764879646739509e+00 1.4919714416722003e+00 -1.2492069413381559e+00
5 -8.9434512967954460e-01 9.3651699743538708e-01 4.0191726569957620e-01
6 2.9454439635065854e-01 2.2724545796943085e-01 -1.2845195052894232e+00
7 3.4049112905311674e-01 -9.4655677385591108e-03 -2.4634480019885245e+00
8 1.1644354555589662e+00 -4.8367776651302741e-01 -6.7663643931660777e-01
9 1.3781717822376685e+00 -2.5332509534947545e-01 2.6864954447021527e-01
10 2.0186368605645773e+00 -1.4285861423742925e+00 -9.6712491246325638e-01
11 1.7929137227200924e+00 -1.9875455388074488e+00 -1.8836565351900403e+00
12 3.0032775230343129e+00 -4.8983022415935262e-01 -1.6190248016126150e+00
13 4.0448964161972292e+00 -9.0213155125606903e-01 -1.6385398398262687e+00
14 2.6035151245155346e+00 -4.0874995488538102e-01 -2.6555999073602141e+00
15 2.9761196776308703e+00 5.6287237451798355e-01 -1.2442626194416762e+00
16 2.6517373020764223e+00 -2.3957035509096416e+00 3.3389262134315478e-02
17 2.2311114923824862e+00 -2.1018393229879826e+00 1.1496088522768946e+00
1 -2.7899546859693136e-01 2.4731857340428784e+00 -1.7290667720876285e-01
2 3.0296221616793728e-01 2.9517129917211546e+00 -8.5798904365355155e-01
3 -6.9368802362166204e-01 1.2445115422149751e+00 -6.2281111185285498e-01
4 -1.5764879646739487e+00 1.4919714416722010e+00 -1.2492069413381564e+00
5 -8.9434512967954416e-01 9.3651699743538730e-01 4.0191726569957442e-01
6 2.9454439635065910e-01 2.2724545796943096e-01 -1.2845195052894232e+00
7 3.4049112905311751e-01 -9.4655677385591108e-03 -2.4634480019885228e+00
8 1.1644354555589662e+00 -4.8367776651302724e-01 -6.7663643931660777e-01
9 1.3781717822376680e+00 -2.5332509534947545e-01 2.6864954447021416e-01
10 2.0186368605645764e+00 -1.4285861423742918e+00 -9.6712491246325605e-01
11 1.7929137227200918e+00 -1.9875455388074483e+00 -1.8836565351900385e+00
12 3.0032775230343125e+00 -4.8983022415935312e-01 -1.6190248016126132e+00
13 4.0448964161972283e+00 -9.0213155125606947e-01 -1.6385398398262669e+00
14 2.6035151245155355e+00 -4.0874995488538129e-01 -2.6555999073602123e+00
15 2.9761196776308694e+00 5.6287237451798222e-01 -1.2442626194416753e+00
16 2.6517373020764219e+00 -2.3957035509096407e+00 3.3389262134315700e-02
17 2.2311114923824857e+00 -2.1018393229879817e+00 1.1496088522768926e+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
@ -46,23 +46,23 @@ run_pos: ! |2
28 -2.7406520384725965e+00 -4.0207251278130975e+00 1.5828689861678511e+00
29 -1.3108232656499081e+00 -3.5992986322410760e+00 2.2680459788743503e+00
run_vel: ! |2
1 4.7093296226165759e-04 2.6351124312057328e-04 -4.4905063547614815e-04
2 4.9594635271877263e-04 9.4561409237138648e-05 -5.4581325723053584e-04
3 3.3306088119083106e-04 2.3224949911015489e-04 -2.3659435306900921e-04
4 3.3692332940286711e-04 2.1926824120529708e-04 -2.4716611858556546e-04
5 3.3642541894624088e-04 4.1797578053943778e-04 -1.8011323945929135e-04
6 2.0926870695908297e-04 2.6449376032441632e-05 -1.0508922741401441e-04
7 1.4629046128362895e-04 -1.6873362379723160e-04 -6.8353900724071678e-05
8 1.5844098346817962e-04 3.7728756087619151e-05 -1.9162577392849499e-05
9 2.1299357198253027e-04 1.6917133003966806e-04 -6.3528006071200595e-05
10 5.4261569071246100e-05 -9.4655546204698788e-05 1.0511372702289762e-04
11 -3.2194218121523160e-05 -2.2025090185602363e-04 2.0300208519292848e-04
12 1.2640585449263567e-04 -2.9851081600946788e-04 -7.9476186245575856e-05
13 8.4523551795102534e-05 -4.0583140303608248e-04 -4.7550925831931509e-05
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16 -9.0959360838833471e-06 3.7773746063198897e-06 2.4035204669042528e-04
17 5.7507084250808007e-05 2.2629200960629450e-04 2.0686926033794596e-04
1 4.7093296226165726e-04 2.6351124312057247e-04 -4.4905063547614652e-04
2 4.9594635271877252e-04 9.4561409237138173e-05 -5.4581325723053399e-04
3 3.3306088119083085e-04 2.3224949911015443e-04 -2.3659435306900835e-04
4 3.3692332940286711e-04 2.1926824120529689e-04 -2.4716611858556487e-04
5 3.3642541894624033e-04 4.1797578053943675e-04 -1.8011323945929070e-04
6 2.0926870695908275e-04 2.6449376032441517e-05 -1.0508922741401380e-04
7 1.4629046128362901e-04 -1.6873362379723092e-04 -6.8353900724071163e-05
8 1.5844098346817922e-04 3.7728756087618725e-05 -1.9162577392849018e-05
9 2.1299357198252964e-04 1.6917133003966706e-04 -6.3528006071199931e-05
10 5.4261569071245721e-05 -9.4655546204699004e-05 1.0511372702289778e-04
11 -3.2194218121523377e-05 -2.2025090185602322e-04 2.0300208519292837e-04
12 1.2640585449263546e-04 -2.9851081600946783e-04 -7.9476186245574907e-05
13 8.4523551795102276e-05 -4.0583140303608237e-04 -4.7550925831930506e-05
14 9.9954071734163652e-05 -4.2610809338913862e-04 -7.9255453072661283e-05
15 2.4417483202629974e-04 -2.3521005781669077e-04 -2.4875292755151935e-04
16 -9.0959360838839976e-06 3.7773746063190714e-06 2.4035204669042517e-04
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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

36
unittest/force-styles/tests/fix-timestep-rigid_small.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 24 Aug 2020
date_generated: Tue Sep 15 09:44:42 202
epsilon: 2.5e-13
date_generated: Tue Sep 15 22:37:00 202
epsilon: 5e-13
prerequisites: ! |
atom full
fix rigid/small
@ -13,7 +13,7 @@ post_commands: ! |
input_file: in.fourmol
natoms: 29
run_stress: ! |-
-4.9200116134790363e+01 -2.6907707565987732e+01 -6.0080860422282560e+00 -2.5620423972101747e+01 -1.3450224059984075e+01 -1.4947288487004844e+00
-4.9200116134789894e+01 -2.6907707565987600e+01 -6.0080860422279923e+00 -2.5620423972101459e+01 -1.3450224059984031e+01 -1.4947288487004347e+00
global_scalar: 18.3405601674144
run_pos: ! |2
1 -2.7993683669226832e-01 2.4726588069312840e+00 -1.7200860244148433e-01
@ -33,15 +33,15 @@ run_pos: ! |2
15 2.9756315249791303e+00 5.6334269722969288e-01 -1.2437650754599008e+00
16 2.6517554244980306e+00 -2.3957110424978438e+00 3.2908335999178327e-02
17 2.2309964792710639e+00 -2.1022918943319384e+00 1.1491948328949437e+00
18 2.1392027588271301e+00 3.0171068018412783e+00 -3.5144628518856349e+00
19 1.5366124997074573e+00 2.6286809834111744e+00 -4.2452547844370221e+00
20 2.7628161763455852e+00 3.6842251687634779e+00 -3.9370881219352558e+00
21 4.9036621347791245e+00 -4.0757648442838548e+00 -3.6192617654515908e+00
18 2.1392027588271301e+00 3.0171068018412779e+00 -3.5144628518856349e+00
19 1.5366124997074571e+00 2.6286809834111748e+00 -4.2452547844370221e+00
20 2.7628161763455852e+00 3.6842251687634775e+00 -3.9370881219352554e+00
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22 4.3655322291888483e+00 -4.2084949965552561e+00 -4.4622011117402334e+00
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25 1.3030170721374783e+00 3.2711173927682244e+00 2.5081940917429759e+00
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