Merge pull request #2699 from yury-lysogorskiy/feature/user-pace
USER-PACE pair_style integration into LAMMPS
This commit is contained in:
Axel Kohlmeyer
156
unittest/force-styles/tests/manybody-pair-pace_product.yaml
Normal file
156
unittest/force-styles/tests/manybody-pair-pace_product.yaml
Normal file
@ -0,0 +1,156 @@
|
||||
---
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lammps_version: 10 Mar 2021
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date_generated: Wed Apr 7 19:29:52 2021
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epsilon: 5e-13
|
||||
skip_tests:
|
||||
prerequisites: ! |
|
||||
pair pace
|
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pre_commands: ! |
|
||||
variable newton_pair delete
|
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variable newton_pair index on
|
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post_commands: ! ""
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input_file: in.manybody
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pair_style: pace product
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pair_coeff: ! |
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* * Cu-PBE-core-rep.ace Cu Cu Cu Cu Cu Cu Cu Cu
|
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extract: ! ""
|
||||
natoms: 64
|
||||
init_vdwl: -161.633164433256
|
||||
init_coul: 0
|
||||
init_stress: ! |2-
|
||||
4.9972088100615499e+00 6.2044830913935627e+00 9.1051638867046787e+00 -3.5472278350778463e+00 1.6694265484458743e+01 1.2476127820340779e+00
|
||||
init_forces: ! |2
|
||||
1 -6.2219087614981250e-01 1.4663175178944543e+00 1.0137638901413766e+00
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
42 -1.5456364604619246e+00 -8.8225129116518508e-01 -5.8763735424108920e-01
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
51 -9.1955086227825678e-01 1.6763661105933092e+00 1.6016036592489016e+00
|
||||
52 2.4999859814585754e+00 -2.4516798161916005e+00 2.9455125031924960e+00
|
||||
53 1.3494715555333863e+00 1.5041935505267137e+00 1.1203406583029385e+00
|
||||
54 1.0781523968729976e+00 -1.1923649286227966e+00 -9.5279276661349610e-01
|
||||
55 8.9808463906224834e-01 -1.4591385038403597e+00 -1.5496340042814589e+00
|
||||
56 -1.6781965313765140e-01 2.7770530096449575e-01 -9.0012005317367583e-01
|
||||
57 8.4669616061380487e-02 -3.6858526486025139e-01 -5.9756791316798570e-02
|
||||
58 8.5722805697043558e-01 -4.6399147930805790e-01 3.6325830284450400e-01
|
||||
59 1.6110642872174779e+00 9.9355375331449325e-01 -9.4982017793350748e-01
|
||||
60 -1.3129344859566598e+00 -2.5250923468261077e+00 -1.6935614677383237e+00
|
||||
61 -4.4869257920465672e-02 6.9444242511398624e-01 -2.4196506339842316e-01
|
||||
62 -1.1637776716822190e+00 1.1834011745844724e+00 -9.3135952930487587e-01
|
||||
63 9.6457625131492997e-01 -1.4202510282595555e+00 -6.5977083749846954e-01
|
||||
64 1.3468893282796701e+00 1.5138254987169797e+00 2.7159451744492960e+00
|
||||
run_vdwl: -161.618480729195
|
||||
run_coul: 0
|
||||
run_stress: ! |2-
|
||||
4.9994648190802469e+00 6.2341889704204814e+00 9.1844870434928065e+00 -3.5139192287217877e+00 1.6660134035412678e+01 1.4298492052949148e+00
|
||||
run_forces: ! |2
|
||||
1 -6.2816679628833150e-01 1.4637637672487021e+00 1.0165317420170146e+00
|
||||
2 -1.1422624515775013e+00 -4.7321268150877716e-01 -9.1937052724928292e-01
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
7 -5.1887189298179548e-01 -5.1653500358989046e-01 6.9318256549563484e-01
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
23 6.7965142776034648e-01 1.1390245455901293e+00 9.6635789845676201e-01
|
||||
24 8.2281062435904495e-01 9.2819309753370116e-01 1.2754920796056943e+00
|
||||
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|
||||
26 -1.3183205688042435e-01 -1.4257647612047622e-01 2.1434508820007092e-01
|
||||
27 8.7792855239715339e-01 -4.9723350353286189e-01 8.1153570058578628e-01
|
||||
28 -2.0947861194287209e-02 4.8894215287088771e-01 2.2752551215641708e+00
|
||||
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|
||||
30 -4.8291102543559505e-01 4.2805907218805661e-01 -3.4628363342745988e-01
|
||||
31 -5.1815876825981022e-01 3.8579011364491556e-01 -3.3978922486345037e-01
|
||||
32 -1.3608082901833720e+00 1.8827011193929857e-01 -2.3469836599399560e-01
|
||||
33 2.0529282523834711e+00 -1.2685983762091522e+00 1.6663497592278897e+00
|
||||
34 -4.5189243354727182e-02 -3.2736561856626163e-02 1.8030687445807031e-01
|
||||
35 5.0972119775588631e-01 -3.2015892710668520e-01 1.0138858093121164e+00
|
||||
36 1.2271707477597629e-01 -9.3118808111966556e-01 6.0812551409211574e-03
|
||||
37 -7.4244159178072111e-01 8.8563960698770794e-01 -9.5166206712247381e-01
|
||||
38 4.5283609418616089e-02 -1.5033288786816132e-01 1.0628470501896768e-02
|
||||
39 8.1272114808168361e-01 -9.7791747752504798e-01 -1.7007525281592790e+00
|
||||
40 1.8000478262438198e+00 -1.1538213789257317e+00 -6.7136411510679861e-01
|
||||
41 1.5499683265522783e-02 -1.3955600748288348e-02 -2.1744779416050455e-01
|
||||
42 -1.5503540998240530e+00 -8.9262908626198989e-01 -5.9864359763177577e-01
|
||||
43 1.0386261899746982e-01 -2.2234594365313654e+00 9.2443698220991327e-02
|
||||
44 1.3872759356889137e+00 -1.5127698142330404e+00 9.7258424666774057e-01
|
||||
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|
||||
46 -6.2872500689429289e-01 -8.2458713276079976e-01 2.2958918389492728e+00
|
||||
47 1.0814994400034377e+00 5.2553860312232092e-01 6.1776419974193064e-01
|
||||
48 3.8751598752151462e-01 3.1426891660378731e-01 -1.6298137257439968e-01
|
||||
49 -9.0904275530250200e-01 -2.2873822047160863e+00 -1.4864379781792141e+00
|
||||
50 4.1358159051664400e-01 1.0570092137239000e+00 -4.0323250644756137e-01
|
||||
51 -9.4172195349527010e-01 1.6996496654949222e+00 1.6115119215552665e+00
|
||||
52 2.5097037619453455e+00 -2.4525324196081129e+00 2.9540058179786848e+00
|
||||
53 1.3720332798470005e+00 1.5342144442319867e+00 1.1653691882985184e+00
|
||||
54 1.0768101277470987e+00 -1.1921583386413552e+00 -9.4962490497040664e-01
|
||||
55 8.8736792497602746e-01 -1.4571034818051574e+00 -1.5335539060163184e+00
|
||||
56 -1.6630858341375376e-01 2.6605463886145830e-01 -8.9638200504290855e-01
|
||||
57 8.2311794363042881e-02 -3.7571896462749871e-01 -5.9456549563766878e-02
|
||||
58 8.5610205446436338e-01 -4.5532402871724648e-01 3.5240564373735805e-01
|
||||
59 1.6277722160751178e+00 1.0048795089638383e+00 -9.5389574412271805e-01
|
||||
60 -1.3396097925873200e+00 -2.5484866844918983e+00 -1.7252656664423354e+00
|
||||
61 -4.1356937053694531e-02 6.9831995565982619e-01 -2.3722369658580467e-01
|
||||
62 -1.1615014571620641e+00 1.1805918165226632e+00 -9.2596032516965732e-01
|
||||
63 9.6753599487408937e-01 -1.4353996747437299e+00 -6.7618187950266095e-01
|
||||
64 1.3730994742564451e+00 1.5481237027388630e+00 2.7374902138995694e+00
|
||||
...
|
||||
156
unittest/force-styles/tests/manybody-pair-pace_recursive.yaml
Normal file
156
unittest/force-styles/tests/manybody-pair-pace_recursive.yaml
Normal file
@ -0,0 +1,156 @@
|
||||
---
|
||||
lammps_version: 10 Mar 2021
|
||||
date_generated: Wed Apr 7 19:30:07 2021
|
||||
epsilon: 5e-13
|
||||
skip_tests:
|
||||
prerequisites: ! |
|
||||
pair pace
|
||||
pre_commands: ! |
|
||||
variable newton_pair delete
|
||||
variable newton_pair index on
|
||||
post_commands: ! ""
|
||||
input_file: in.manybody
|
||||
pair_style: pace recursive
|
||||
pair_coeff: ! |
|
||||
* * Cu-PBE-core-rep.ace Cu Cu Cu Cu Cu Cu Cu Cu
|
||||
extract: ! ""
|
||||
natoms: 64
|
||||
init_vdwl: -161.633164433261
|
||||
init_coul: 0
|
||||
init_stress: ! |2-
|
||||
4.9972088100713812e+00 6.2044830914039082e+00 9.1051638867151059e+00 -3.5472278350779094e+00 1.6694265484458967e+01 1.2476127820342575e+00
|
||||
init_forces: ! |2
|
||||
1 -6.2219087614976065e-01 1.4663175178944572e+00 1.0137638901413537e+00
|
||||
2 -1.1376106569501236e+00 -4.6174763313970757e-01 -9.1065044746784896e-01
|
||||
3 2.1030321840359212e-01 -1.8491702608427843e-01 2.5692785978129237e-02
|
||||
4 -8.7721996834878824e-01 1.5265564953915360e+00 6.4946175447490173e-01
|
||||
5 -4.2522149043160318e-01 -3.7218018176385625e-01 -9.1663252333276296e-02
|
||||
6 3.7791326544486292e-01 1.2266089287991140e+00 2.9557107319932868e-01
|
||||
7 -5.3020873901893451e-01 -5.3124732660126450e-01 7.0401499321635996e-01
|
||||
8 -4.7453371627832100e-02 2.6914766341310509e-01 -3.4048361271929112e-01
|
||||
9 -1.5727338601131144e-01 -8.3756943998987954e-01 -1.0686980500959902e+00
|
||||
10 4.1485698119566282e-03 -4.7811767918420989e-01 -1.0586891580297877e+00
|
||||
11 1.5438259205364635e+00 -1.5050047785034886e+00 9.6197857985467283e-01
|
||||
12 -2.5123830465558123e+00 -1.7362105833106412e+00 -1.6289247068123103e+00
|
||||
13 -5.9061498165326987e-01 2.3625898287840066e+00 -3.1399719632578593e-01
|
||||
14 -5.5397546653770346e-01 1.8689085709447653e+00 -2.3086691928354244e-02
|
||||
15 -1.6265821570337562e+00 1.7928198829776705e+00 -1.7156140339071948e+00
|
||||
16 8.1679939937577550e-01 3.9772968007061277e-01 3.1004730854830349e+00
|
||||
17 1.0595934046175248e+00 1.1460004586857007e+00 -1.8847997843938362e+00
|
||||
18 2.0249462959833447e-01 2.6186197454741122e-01 1.4401663320550206e+00
|
||||
19 -5.4631311118702253e-01 -7.9893542481102942e-01 -3.9498484189200239e-01
|
||||
20 -2.7894722368447864e+00 3.3102350276278353e-01 1.9153108358694923e-01
|
||||
21 7.2621138168723631e-01 -6.2245359068663686e-02 -1.1867468416622644e+00
|
||||
22 -2.8699857742029091e+00 2.0263873921216184e+00 -2.5768047926156705e+00
|
||||
23 6.7173035813885495e-01 1.1304059874438499e+00 9.5707129936933311e-01
|
||||
24 8.1087520346680431e-01 9.3244931025571798e-01 1.2800553902586222e+00
|
||||
25 2.8247847798945536e-01 -1.2561285000276420e-01 5.0249723343583008e-01
|
||||
26 -1.2883224887964320e-01 -1.4823080811799477e-01 2.1451743731744408e-01
|
||||
27 8.7218773747968470e-01 -4.8694991909036628e-01 8.0838245267060171e-01
|
||||
28 -8.4108903260151635e-03 4.7660038551579958e-01 2.2692513770083211e+00
|
||||
29 -1.2657298236002679e+00 5.0651440211208831e-01 -4.8138238615456286e-01
|
||||
30 -4.9017825771975698e-01 4.3447662476281140e-01 -3.4664013847486475e-01
|
||||
31 -5.2051576149983925e-01 3.8596959395000907e-01 -3.4070818553126514e-01
|
||||
32 -1.3692783712259216e+00 1.9224558097570044e-01 -2.3226212734480328e-01
|
||||
33 2.0607521792189862e+00 -1.2673195197858425e+00 1.6670068237762066e+00
|
||||
34 -4.3444509217972604e-02 -3.3223620460338277e-02 1.7607017023409030e-01
|
||||
35 5.0753059936748002e-01 -3.2385224472009999e-01 1.0142288303361040e+00
|
||||
36 1.3677004996441039e-01 -9.3517724534399915e-01 2.4335569462137843e-02
|
||||
37 -7.4579131173356694e-01 8.8843839477811493e-01 -9.4789414920418880e-01
|
||||
38 3.9719539842571261e-02 -1.5258728344628525e-01 8.3622980381342846e-03
|
||||
39 8.1730755341728512e-01 -9.8384548843884079e-01 -1.6996132976225846e+00
|
||||
40 1.7801146130923835e+00 -1.1427274274009283e+00 -6.5983603408481306e-01
|
||||
41 5.2820539467414857e-03 -2.3421071155573910e-02 -2.2563348155758098e-01
|
||||
42 -1.5456364604620965e+00 -8.8225129116507839e-01 -5.8763735424098651e-01
|
||||
43 1.1131408674736287e-01 -2.2247577888201659e+00 9.9728168268968409e-02
|
||||
44 1.3854946872102469e+00 -1.5126948458100051e+00 9.7414222691401664e-01
|
||||
45 -4.5981549862049609e-01 8.1397756884859851e-01 -1.3541793681441470e+00
|
||||
46 -6.2619038173035535e-01 -8.2735236769680376e-01 2.2798662790638025e+00
|
||||
47 1.0779718530621707e+00 5.2605298038103576e-01 6.1701114081812414e-01
|
||||
48 3.8637284054407789e-01 3.0866805709788758e-01 -1.6028037248101001e-01
|
||||
49 -8.8513638517169380e-01 -2.2564795567223652e+00 -1.4543286189782592e+00
|
||||
50 4.0710335798118663e-01 1.0605235322144930e+00 -3.9752095773780305e-01
|
||||
51 -9.1955086227837013e-01 1.6763661105933743e+00 1.6016036592489449e+00
|
||||
52 2.4999859814584600e+00 -2.4516798161916613e+00 2.9455125031925271e+00
|
||||
53 1.3494715555332963e+00 1.5041935505267034e+00 1.1203406583029645e+00
|
||||
54 1.0781523968730000e+00 -1.1923649286229243e+00 -9.5279276661359580e-01
|
||||
55 8.9808463906211189e-01 -1.4591385038403633e+00 -1.5496340042814931e+00
|
||||
56 -1.6781965313775016e-01 2.7770530096449070e-01 -9.0012005317363286e-01
|
||||
57 8.4669616061344807e-02 -3.6858526486015031e-01 -5.9756791316800374e-02
|
||||
58 8.5722805697030136e-01 -4.6399147930816353e-01 3.6325830284449651e-01
|
||||
59 1.6110642872176364e+00 9.9355375331453510e-01 -9.4982017793350770e-01
|
||||
60 -1.3129344859565715e+00 -2.5250923468261557e+00 -1.6935614677383823e+00
|
||||
61 -4.4869257920441788e-02 6.9444242511398635e-01 -2.4196506339840404e-01
|
||||
62 -1.1637776716821653e+00 1.1834011745845063e+00 -9.3135952930485300e-01
|
||||
63 9.6457625131507396e-01 -1.4202510282595464e+00 -6.5977083749854104e-01
|
||||
64 1.3468893282798624e+00 1.5138254987169519e+00 2.7159451744492755e+00
|
||||
run_vdwl: -161.618480729193
|
||||
run_coul: 0
|
||||
run_stress: ! |2-
|
||||
4.9994648190880460e+00 6.2341889704281970e+00 9.1844870435007469e+00 -3.5139192287216519e+00 1.6660134035412629e+01 1.4298492052947611e+00
|
||||
run_forces: ! |2
|
||||
1 -6.2816679628832128e-01 1.4637637672488530e+00 1.0165317420171567e+00
|
||||
2 -1.1422624515773547e+00 -4.7321268150894835e-01 -9.1937052724939328e-01
|
||||
3 1.9863435270447563e-01 -1.8101272698046844e-01 3.8842917970311100e-02
|
||||
4 -8.6907185029051970e-01 1.5294385374559754e+00 6.4103701764724941e-01
|
||||
5 -4.3303851444527064e-01 -3.7930261859680259e-01 -8.2809410717699622e-02
|
||||
6 3.9940995017606218e-01 1.2286053601548976e+00 3.1250581709979730e-01
|
||||
7 -5.1887189298196845e-01 -5.1653500358999127e-01 6.9318256549549417e-01
|
||||
8 -5.4007672382224883e-02 2.6859183359401456e-01 -3.4042178338972828e-01
|
||||
9 -1.7074436045121416e-01 -8.5109770186939693e-01 -1.0773588492847035e+00
|
||||
10 3.0793973323051810e-04 -4.8186595253265396e-01 -1.0405155138263271e+00
|
||||
11 1.5283231048349268e+00 -1.4922676136399666e+00 9.5299400757780717e-01
|
||||
12 -2.5067070901166972e+00 -1.7260607993709931e+00 -1.6244790393474351e+00
|
||||
13 -5.6235790886583970e-01 2.3585631413136179e+00 -2.9127876443333595e-01
|
||||
14 -5.6548461211843171e-01 1.8653022429237356e+00 -3.3242294041971987e-02
|
||||
15 -1.6247793293987416e+00 1.7878424820878918e+00 -1.7100129080120188e+00
|
||||
16 8.1592475815216303e-01 3.9978815670041690e-01 3.0954281982866050e+00
|
||||
17 1.0568502301698155e+00 1.1454676964498558e+00 -1.8730495547881063e+00
|
||||
18 1.8424845063197498e-01 2.7392740222789114e-01 1.4489558473704491e+00
|
||||
19 -5.5999914801367834e-01 -8.1164618021765156e-01 -4.0693565170939688e-01
|
||||
20 -2.7796384097825526e+00 3.1873084687730341e-01 1.7813456086038751e-01
|
||||
21 7.3330693120563484e-01 -8.0395528722151582e-02 -1.2031927072201976e+00
|
||||
22 -2.8714070500131141e+00 2.0341709966822590e+00 -2.5868755001463439e+00
|
||||
23 6.7965142776034937e-01 1.1390245455901691e+00 9.6635789845673215e-01
|
||||
24 8.2281062435890928e-01 9.2819309753390167e-01 1.2754920796057649e+00
|
||||
25 2.8226519759595764e-01 -1.2226596891014743e-01 4.9537642544899713e-01
|
||||
26 -1.3183205688038924e-01 -1.4257647612039717e-01 2.1434508820029102e-01
|
||||
27 8.7792855239706757e-01 -4.9723350353285928e-01 8.1153570058585001e-01
|
||||
28 -2.0947861194201500e-02 4.8894215287086157e-01 2.2752551215641588e+00
|
||||
29 -1.2702068511883076e+00 5.1109069534141138e-01 -4.8571925387763182e-01
|
||||
30 -4.8291102543552133e-01 4.2805907218813599e-01 -3.4628363342741275e-01
|
||||
31 -5.1815876825973306e-01 3.8579011364505383e-01 -3.3978922486349478e-01
|
||||
32 -1.3608082901834111e+00 1.8827011193937446e-01 -2.3469836599383653e-01
|
||||
33 2.0529282523835013e+00 -1.2685983762092712e+00 1.6663497592278267e+00
|
||||
34 -4.5189243354751718e-02 -3.2736561856755692e-02 1.8030687445809970e-01
|
||||
35 5.0972119775587099e-01 -3.2015892710665028e-01 1.0138858093119485e+00
|
||||
36 1.2271707477597758e-01 -9.3118808111974460e-01 6.0812551408806932e-03
|
||||
37 -7.4244159178063873e-01 8.8563960698757693e-01 -9.5166206712249257e-01
|
||||
38 4.5283609418585336e-02 -1.5033288786827403e-01 1.0628470501999519e-02
|
||||
39 8.1272114808181617e-01 -9.7791747752517932e-01 -1.7007525281592044e+00
|
||||
40 1.8000478262439097e+00 -1.1538213789257521e+00 -6.7136411510685423e-01
|
||||
41 1.5499683265592791e-02 -1.3955600748503419e-02 -2.1744779416054441e-01
|
||||
42 -1.5503540998240890e+00 -8.9262908626199444e-01 -5.9864359763176522e-01
|
||||
43 1.0386261899753707e-01 -2.2234594365314631e+00 9.2443698220934262e-02
|
||||
44 1.3872759356888453e+00 -1.5127698142329729e+00 9.7258424666771137e-01
|
||||
45 -4.6739915218619787e-01 8.0388098835315858e-01 -1.3465943067486295e+00
|
||||
46 -6.2872500689439892e-01 -8.2458713276081630e-01 2.2958918389493181e+00
|
||||
47 1.0814994400035058e+00 5.2553860312226619e-01 6.1776419974197272e-01
|
||||
48 3.8751598752146438e-01 3.1426891660371681e-01 -1.6298137257451450e-01
|
||||
49 -9.0904275530255685e-01 -2.2873822047160055e+00 -1.4864379781792907e+00
|
||||
50 4.1358159051644028e-01 1.0570092137240017e+00 -4.0323250644759429e-01
|
||||
51 -9.4172195349516652e-01 1.6996496654948405e+00 1.6115119215552218e+00
|
||||
52 2.5097037619454046e+00 -2.4525324196079747e+00 2.9540058179785182e+00
|
||||
53 1.3720332798469679e+00 1.5342144442320667e+00 1.1653691882983437e+00
|
||||
54 1.0768101277471369e+00 -1.1921583386412453e+00 -9.4962490497026519e-01
|
||||
55 8.8736792497605987e-01 -1.4571034818051218e+00 -1.5335539060162722e+00
|
||||
56 -1.6630858341372168e-01 2.6605463886156522e-01 -8.9638200504305587e-01
|
||||
57 8.2311794363030891e-02 -3.7571896462756421e-01 -5.9456549563895990e-02
|
||||
58 8.5610205446440457e-01 -4.5532402871718020e-01 3.5240564373727451e-01
|
||||
59 1.6277722160751129e+00 1.0048795089638642e+00 -9.5389574412266476e-01
|
||||
60 -1.3396097925873169e+00 -2.5484866844917313e+00 -1.7252656664424246e+00
|
||||
61 -4.1356937053699777e-02 6.9831995565994065e-01 -2.3722369658585374e-01
|
||||
62 -1.1615014571620197e+00 1.1805918165227427e+00 -9.2596032516965954e-01
|
||||
63 9.6753599487398723e-01 -1.4353996747436160e+00 -6.7618187950256603e-01
|
||||
64 1.3730994742563347e+00 1.5481237027388883e+00 2.7374902138994806e+00
|
||||
...
|
||||
Reference in New Issue
Block a user