95 lines
5.3 KiB
YAML
95 lines
5.3 KiB
YAML
---
|
|
lammps_version: 3 Nov 2022
|
|
date_generated: Sat Dec 17 13:40:39 2022
|
|
epsilon: 5e-14
|
|
skip_tests: gpu intel kokkos_omp single
|
|
prerequisites: ! |
|
|
atom full
|
|
pair dpd/tstat
|
|
pre_commands: ! |
|
|
variable newton_pair delete
|
|
variable newton_pair index on
|
|
comm_modify vel yes
|
|
post_commands: ! ""
|
|
input_file: in.fourmol
|
|
pair_style: dpd/tstat 100.0 100.0 8.0 55667788
|
|
pair_coeff: ! |
|
|
* * 4.0
|
|
1 1 4.0
|
|
2 2 2.0
|
|
2 4 1.0
|
|
3 3 3.2
|
|
4 4 3.1
|
|
5 5 3.1
|
|
extract: ! ""
|
|
natoms: 29
|
|
init_vdwl: 0
|
|
init_coul: 0
|
|
init_stress: ! |-
|
|
-5.4488141611208846e+01 5.0425007684368474e+01 1.9121784971844043e+01 -3.5879769699801449e+00 3.0108651077592590e+01 3.1601901966734758e+01
|
|
init_forces: ! |2
|
|
1 -7.6357941668123104e+00 6.8892584779285500e+00 -1.1027921155503866e+00
|
|
2 -5.0930076357004017e+00 3.1874868163348284e+00 1.0662232686489794e+00
|
|
3 5.1398307253756714e+00 -7.4414134723946619e+00 -2.8269545474883158e+00
|
|
4 8.4713034058034715e+00 1.2499784819793238e+00 1.7541136137423243e+00
|
|
5 2.8717149411351244e+00 -5.1403891952375824e-02 -2.2442744450125276e+00
|
|
6 1.2461773286324702e+00 1.4019250682641902e+00 -5.9072566384647018e+00
|
|
7 -4.9932604943641229e-01 -7.4058315511215991e+00 5.9565324192205393e-01
|
|
8 2.8353698891208601e+00 -5.7660227162626887e-01 -2.9072425926288920e-01
|
|
9 3.7139953925755864e+00 5.7851095682403226e+00 -1.8537611316108353e+00
|
|
10 1.8300403019228182e+00 -2.5431146793048720e+00 -5.9153560492918000e+00
|
|
11 6.3993975225773125e-01 -5.3338198971059070e+00 1.6466521237276965e+00
|
|
12 -7.6894361051207065e+00 6.2189529348042010e+00 1.4806934066602921e+00
|
|
13 -3.2256976572577170e+00 4.7984493521358411e+00 3.8225599692281582e+00
|
|
14 -6.0220587223986479e+00 1.8607014220097087e-01 7.2167935354079429e+00
|
|
15 4.8284197597882299e+00 -5.6149941174838736e+00 1.2209366552160552e+00
|
|
16 -3.9914151267446796e+00 -2.0571423143449632e+00 -1.6455934611445420e+00
|
|
17 2.9100412099623734e+00 -1.0796486582280967e-01 1.5035323664046843e-01
|
|
18 -2.4743495275458276e+00 -3.6500716232835240e+00 6.1846952992687623e+00
|
|
19 -5.7104568502585928e-01 5.8026784017564994e+00 -6.4204712235183292e+00
|
|
20 1.7875087473939488e+00 -4.7264662544317115e-01 -6.0582332972533126e-01
|
|
21 -9.2045104214693807e-01 8.0844589602500405e-01 -5.3339408995657867e-01
|
|
22 2.7048839098326583e+00 -2.5307759405895620e+00 -1.4995483875068769e+00
|
|
23 -2.5687658443123187e+00 -1.7493698761229561e+00 -1.0302699367183883e+00
|
|
24 2.3630077775470149e+00 9.1027421894871619e-01 3.0338811725036763e+00
|
|
25 -8.9855492384026114e-01 1.3204043245707475e+00 8.0232996301489723e-01
|
|
26 4.0568321980062404e-02 1.9313371968216786e+00 2.4731930688896604e+00
|
|
27 8.3309998377557859e-01 -1.7840371387442175e+00 1.8989437727458425e+00
|
|
28 1.2938159156310900e+00 4.3272250408611566e+00 -3.4036146921126775e+00
|
|
29 -1.9198148763926151e+00 -3.4984076555312669e+00 1.9328119797473688e+00
|
|
run_vdwl: 0
|
|
run_coul: 0
|
|
run_stress: ! |2-
|
|
3.2245298702199896e+01 3.4060239270094257e+01 4.0119160940850151e+01 -7.5081867352837406e+01 -3.9900264259818456e+01 4.3649932939245197e+01
|
|
run_forces: ! |2
|
|
1 -3.6398586406786109e+00 4.7930342605055687e+00 -2.9540187438093484e+00
|
|
2 -3.1353308397791313e+00 9.8500293293706811e+00 4.2503411353677869e+00
|
|
3 -2.6746317422778271e-01 7.9384676565402774e+00 2.4342343369484434e+00
|
|
4 -8.8087602095411888e-01 2.0092663214515678e+00 1.1780591753965752e+00
|
|
5 -8.3025085390880271e-01 -5.3936470968293113e+00 1.7557638532452331e+00
|
|
6 6.7245898668033108e+00 -6.7038213431220726e+00 -1.0561891011568994e+01
|
|
7 -5.6858575197059980e-01 -4.4359190082106581e+00 2.9140456018998697e+00
|
|
8 -2.2768746919741218e+00 -1.8610505795844727e+00 2.4874382300783910e+00
|
|
9 1.9113008559727696e+00 -4.6682420448997251e+00 1.9089581380238199e+00
|
|
10 -6.7756703234609246e+00 6.0014047770701726e+00 9.0001101165474018e-01
|
|
11 -9.0442193708256891e-01 -1.6107490607301371e+00 -4.3778146507274585e-01
|
|
12 1.0211245684369029e+01 -4.3944296804206884e+00 -8.4013014930768315e-01
|
|
13 7.7056136038485681e+00 -1.5611525017025496e+00 -2.7199855794967691e+00
|
|
14 2.1734083216210824e+00 1.2575623059503380e+00 -3.1621339135631659e+00
|
|
15 -3.9802916924350940e-01 -2.3155643807145467e+00 -2.5833218276668477e+00
|
|
16 -6.4250996575687642e+00 6.1402285589022632e-01 4.4400514235213926e+00
|
|
17 -3.3751504767400125e+00 9.3393510794945223e-01 3.4107394730130198e+00
|
|
18 -3.2048836125801219e+00 1.0743341980647441e+00 -1.0071672289860831e+00
|
|
19 -2.0306798306173262e+00 -1.4128718464277576e+00 4.4519482475982501e+00
|
|
20 -9.7874784186078856e-01 -1.9136551645615227e+00 8.1588229520508382e-01
|
|
21 5.8786180977185651e+00 -4.1127509858446576e-01 -2.6606861478559494e+00
|
|
22 4.9702818663417508e-01 8.7360537104127234e-01 -1.3252789801620966e+00
|
|
23 6.8675244621349552e-01 -5.0631516012533337e+00 -4.2295458240572037e+00
|
|
24 4.6916776224570372e-01 6.1171242399131232e-01 3.9878743606420262e+00
|
|
25 -1.6712169044067000e+00 3.1754424033832356e+00 3.8619466416484221e+00
|
|
26 -2.6603908622285277e+00 -2.4065081900513103e+00 -5.4412348554799506e+00
|
|
27 1.1268245761233717e+00 1.7912256492447938e+00 -8.6281553700268343e-01
|
|
28 4.8276263081266206e+00 6.7368709838568721e+00 -2.7652424733968410e+00
|
|
29 -2.1886451203942792e+00 -3.5088760472179699e+00 2.7539398131833051e+00
|
|
...
|