Update fix-timestep-nph_sphere.yaml
This commit is contained in:
alphataubio
@ -1,7 +1,8 @@
|
||||
---
|
||||
lammps_version: 17 Feb 2022
|
||||
date_generated: Fri Mar 18 22:17:59 2022
|
||||
epsilon: 2e-13
|
||||
lammps_version: 27 Jun 2024
|
||||
tags: generated
|
||||
date_generated: Sun Aug 4 23:15:54 2024
|
||||
epsilon: 1e-12
|
||||
skip_tests:
|
||||
prerequisites: ! |
|
||||
atom full
|
||||
@ -16,9 +17,9 @@ post_commands: ! |
|
||||
fix test solute nph/sphere aniso 1.0 1.0 100.0 ptemp ${t_target} fixedpoint 0.0 0.0 0.0 couple xy
|
||||
input_file: in.dipole
|
||||
natoms: 29
|
||||
global_scalar: 2.6530736625996387
|
||||
global_scalar: 2.6530736625996396
|
||||
global_vector: ! |-
|
||||
24 -0.0002936071734534549 -0.0002936071734534549 -0.009802195812217975 -0.0002295892446149488 -0.0002295892446149488 -0.009426150676164043 0.00038215586827905577 -0.0001999367873398407 -0.00019998672264189484 0.0013055190397921652 -0.00019964191319805292 -0.00019997330643321473 -0.00016957632738679295 -0.00016957632738679295 -0.00016957632738679295 0.001571221380284989 0.001571221380284989 2.6485187819688587 7.59422701888457e-05 -3.973157233782066e-05 -3.974149551450151e-05 0.0016934776411678706 3.960194290753771e-05 3.973352558103608e-05
|
||||
24 -0.0002936071734534543 -0.0002936071734534543 -0.009802195812217977 -0.00022958924461494824 -0.00022958924461494824 -0.009426150676164044 0.00038215586827905636 -0.0001999367873398407 -0.00019998672264189484 0.0013055190397921663 -0.00019964191319805292 -0.00019997330643321473 -0.00016957632738679295 -0.00016957632738679295 -0.00016957632738679295 0.0015712213802849813 0.0015712213802849813 2.6485187819688596 7.594227018884582e-05 -3.973157233782066e-05 -3.974149551450151e-05 0.0016934776411678734 3.960194290753771e-05 3.973352558103608e-05
|
||||
run_pos: ! |2
|
||||
1 -2.7827104751341025e-01 2.4732379209353574e+00 -1.7098367287678773e-01
|
||||
2 3.0951603206194456e-01 2.9505189917751125e+00 -8.3691694167351027e-01
|
||||
@ -50,22 +51,22 @@ run_pos: ! |2
|
||||
28 -2.7398474814917915e+00 -4.0195447873597807e+00 1.5674291899980410e+00
|
||||
29 -1.3104384550303312e+00 -3.5982420074671468e+00 2.2459227533114134e+00
|
||||
run_vel: ! |2
|
||||
1 8.0241784898899828e-04 7.1649810278735077e-04 -4.3254783495965662e-04
|
||||
2 4.9920840652361133e-03 -4.7901355269901000e-03 8.0415105059913512e-03
|
||||
3 -1.0246626622144124e-03 1.9728648029617439e-03 -4.1786270885854951e-04
|
||||
4 -2.5514266874426881e-03 -3.8470310506856980e-04 -7.6419956671648758e-03
|
||||
5 -1.0997203136770465e-02 -1.1100959801421185e-02 7.4710776737198633e-03
|
||||
6 -9.6097534134826346e-05 1.3350328233459241e-03 5.6128607413785875e-04
|
||||
7 -4.3022722269905067e-05 -6.9147676609541530e-04 -7.0822487621355530e-04
|
||||
8 2.6656323611303379e-04 -6.4929896813388250e-04 6.8721556911616026e-04
|
||||
9 4.0217754987332526e-03 -9.3762987441709713e-03 -1.8217220558355389e-02
|
||||
10 3.9241017078855885e-04 7.9179015547129058e-04 -1.8323030547845367e-04
|
||||
1 8.0241784898899828e-04 7.1649810278735066e-04 -4.3254783495965700e-04
|
||||
2 4.9920840652361133e-03 -4.7901355269900983e-03 8.0415105059913530e-03
|
||||
3 -1.0246626622144126e-03 1.9728648029617439e-03 -4.1786270885854935e-04
|
||||
4 -2.5514266874426894e-03 -3.8470310506857024e-04 -7.6419956671648758e-03
|
||||
5 -1.0997203136770467e-02 -1.1100959801421187e-02 7.4710776737198625e-03
|
||||
6 -9.6097534134826292e-05 1.3350328233459241e-03 5.6128607413785875e-04
|
||||
7 -4.3022722269905081e-05 -6.9147676609541530e-04 -7.0822487621355530e-04
|
||||
8 2.6656323611303379e-04 -6.4929896813388250e-04 6.8721556911616037e-04
|
||||
9 4.0217754987332535e-03 -9.3762987441709713e-03 -1.8217220558355389e-02
|
||||
10 3.9241017078855896e-04 7.9179015547129069e-04 -1.8323030547845370e-04
|
||||
11 -4.1986571777318281e-03 -7.2528133986728104e-03 -6.9700940876634846e-03
|
||||
12 1.1518085352395190e-03 -7.7797212668168298e-04 -1.7491524590193149e-03
|
||||
13 -1.1763167453607117e-03 2.1016758888847335e-03 -7.0140970399881471e-04
|
||||
14 3.4959302252370907e-03 -8.0425729559116862e-03 2.4731781160335130e-03
|
||||
15 -4.0163275838685742e-03 2.2205560641153996e-04 1.6595018075308821e-02
|
||||
16 -2.0953855224036243e-04 -3.5810043463447016e-04 1.8771712621666709e-03
|
||||
12 1.1518085352395190e-03 -7.7797212668168298e-04 -1.7491524590193151e-03
|
||||
13 -1.1763167453607115e-03 2.1016758888847335e-03 -7.0140970399881373e-04
|
||||
14 3.4959302252370907e-03 -8.0425729559116862e-03 2.4731781160335134e-03
|
||||
15 -4.0163275838685760e-03 2.2205560641153996e-04 1.6595018075308821e-02
|
||||
16 -2.0953855224036243e-04 -3.5810043463447005e-04 1.8771712621666709e-03
|
||||
17 6.8683193653879806e-04 3.2771494523541197e-04 6.5315694215737502e-04
|
||||
18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04
|
||||
19 -6.9919768291957119e-04 -3.6060777270430031e-03 4.2833405289822791e-03
|
||||
@ -79,4 +80,34 @@ run_vel: ! |2
|
||||
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
|
||||
run_torque: ! |2
|
||||
1 -6.1277161704021292e+00 1.9449452655391706e+01 3.7526664376281076e+01
|
||||
2 3.0767989688067036e+01 3.1095664573129632e+01 3.2697892011874927e+01
|
||||
3 2.2092207761253846e+01 9.6389338768691211e+00 1.0028127498688024e+01
|
||||
4 -2.2507178174395555e+01 -1.4197261018991352e+00 -6.4386615845757671e+00
|
||||
5 -1.7803941502083841e+01 5.6481225018439211e+01 9.1704798140842918e+00
|
||||
6 -5.6807841245066328e+01 1.0336633607370787e+01 1.0855422628049993e+01
|
||||
7 1.7428760073365702e+01 2.1735188288933355e+01 1.4079824771977533e+01
|
||||
8 -4.4582355436297512e+01 3.0450757248883821e+01 7.5829367294428769e+00
|
||||
9 -1.5094915829787968e+01 -3.3576533301413953e+01 4.8166397377135084e+01
|
||||
10 1.0973094347830360e+01 1.0218907002108992e+00 -1.6721347822643487e+01
|
||||
11 1.0199558212882648e+01 7.6450610248304358e+01 7.2537880757255460e+00
|
||||
12 -4.0506844338089891e+00 -8.0783058629913533e+00 2.1055641652117071e+01
|
||||
13 -2.5706624333996821e+01 -3.7331353985395603e+00 5.7614346871351920e+01
|
||||
14 -2.0102378399944961e+01 2.5390298020315729e+00 4.9962644272992485e+01
|
||||
15 -3.7648498429414794e+01 2.0383290723231617e+00 3.3833639045692223e+01
|
||||
16 8.8927003637482454e+00 2.2317953694806178e+01 1.5164434404993270e+00
|
||||
17 -1.3327651474225521e+01 1.1591459940419933e+01 -2.7283321708754809e+00
|
||||
18 3.6524766681800806e+01 -4.7816118461394638e+01 4.6213750281233303e+01
|
||||
19 -3.6246551451623761e+00 -1.3874877124324456e+00 2.1151300943644827e+01
|
||||
20 5.7826471881067590e+01 -2.4328702316447824e+01 -7.4041280047991904e+00
|
||||
21 -1.5962315578441567e+01 -1.4839879129664279e+01 2.0149340395387977e+01
|
||||
22 -3.4861177509964607e+00 -3.5697227554916346e+01 -2.9750776757149413e+01
|
||||
23 -8.2634839072258348e+00 3.3737771191416826e+01 -1.2660276418845287e+01
|
||||
24 1.8703854501504455e+01 -1.5645088023891809e+01 -2.2733605897829513e+01
|
||||
25 1.5612004327982518e+00 -8.2018511111335837e+00 -2.8085016931855002e+01
|
||||
26 2.0140400378282479e+01 -7.8754459706884248e+00 -1.0601583601036417e+01
|
||||
27 -1.0975843760114651e+01 -3.9669607217153306e+01 -5.1221146281394347e+01
|
||||
28 3.8358449521425966e+00 2.0130999061460240e+00 -1.3672233012382646e+00
|
||||
29 2.4433070051020643e+01 4.2903727282924805e+01 -2.2734945786369632e+01
|
||||
...
|
||||
|
||||
Reference in New Issue
Block a user