forked from lijiext/lammps
tweak bop test to run faster
This commit is contained in:
Axel Kohlmeyer
parent
51e3cba0ba
commit
b5b66d0e78
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@ -1,6 +1,6 @@
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---
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lammps_version: 5 May 2020
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date_generated: Tue May 26 18:29:52 202
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date_generated: Wed May 27 08:47:16 202
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epsilon: 1.0e-12
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prerequisites: ! |
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pair bop
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@ -8,149 +8,150 @@ pre_commands: ! |
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variable newton_pair delete
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variable newton_pair index on
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comm_modify cutoff 14.0
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post_commands: ! ""
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post_commands: ! |
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change_box all x final 0 14 y final 0 14 z final 0 14
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input_file: in.manybody
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pair_style: bop
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pair_coeff: ! |
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* * CdTeSe.bop.table Cd Cd Cd Cd Te Te Te Te
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extract: ! ""
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natoms: 64
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init_vdwl: 510.507928762345
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init_coul: -512.165979426377
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init_vdwl: 364.079153050312
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init_coul: -362.149690315186
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init_stress: ! |2-
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5.1500778163653456e+02 5.1783365075892220e+02 5.2380943225443650e+02 -1.0609071740871268e+01 5.0077516818692160e+01 1.4234850008839874e+00
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3.3966990987465391e+02 3.4618689287108629e+02 3.5156848915263754e+02 -1.3102148647712403e+01 7.4326391569063162e+01 7.7877176766647125e+00
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init_forces: ! |2
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2 -3.9716165827971759e+00 -7.6837521252356322e-01 -2.9701329593869974e+00
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9 5.6142256014552028e-01 -3.3503734326272436e+00 -3.9578790750157866e+00
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run_vdwl: 504.471314103777
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run_coul: -511.818511529835
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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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run_vdwl: 351.785836133929
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run_coul: -357.532014697746
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run_stress: ! |2-
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5.0889700365126174e+02 5.1163603797640587e+02 5.1767641102707751e+02 -8.9747950287687086e+00 4.1827264725206319e+01 5.2552560982664369e+00
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||||
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run_forces: ! |2
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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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|
||||
23 3.4036690858158427e+00 5.2391003601933974e+00 1.6514821583310970e+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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|
||||
64 3.4742798999157238e+00 3.4192781241942947e+00 8.3985813124559403e+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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|
||||
59 3.6188637912145745e+00 2.1658474311903522e+00 -2.4966455538607297e+00
|
||||
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|
||||
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|
||||
50 1.8571216863520695e-01 3.9205494367837073e+00 -1.8576545118646930e+00
|
||||
54 2.7979712196026232e+00 -4.2009878972950876e+00 -2.5042160340518138e+00
|
||||
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|
||||
62 -5.1022021105629989e+00 4.4653618458221445e+00 -2.4528047863757632e+00
|
||||
28 8.0060825019790338e-01 2.4073976650593969e+00 5.3455779597792477e+00
|
||||
2 -6.4284410820684617e+00 -1.9894118842410569e+00 -2.0119074272464359e+00
|
||||
4 1.0761378638596346e+00 1.3506540014811311e-01 -5.6559613986341910e+00
|
||||
5 -1.0226964787807371e+00 -5.5034334318031704e+00 8.4968495316868742e-01
|
||||
9 -4.6615484411764250e+00 -3.6245143840616842e+00 -4.5525928443167443e+00
|
||||
10 2.6228771258712075e-01 -1.7695774689630435e+00 -2.4036217812779577e+00
|
||||
13 9.4764664531173948e-01 5.7568072616007226e+00 -1.9566737186565777e+00
|
||||
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|
||||
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|
||||
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|
||||
21 6.9109055234252625e-01 -9.0637034046382270e-01 -7.3200875061337882e+00
|
||||
8 2.0855691509530678e+00 3.1234762747355762e+00 -4.2380649857891548e+00
|
||||
29 -2.5645133031881087e+00 3.2707414621059763e+00 -5.9760659563228975e+00
|
||||
16 3.3561615871740091e+00 -1.7235512311356596e+00 6.8546620719382361e+00
|
||||
27 2.6626074109614257e+00 -4.8824487035100628e-01 2.2463215939167060e+00
|
||||
17 5.4676759723740886e+00 4.8149645136732175e+00 -4.5797881790297534e+00
|
||||
18 -5.6254487783269411e+00 2.8280036616238733e+00 2.2775946470427892e+00
|
||||
24 4.0268519702353522e-01 -9.4384801397092932e-01 -4.1004077349148185e+00
|
||||
26 -9.0290284709195490e-01 -4.1279824598453319e-01 1.4734036561674229e+00
|
||||
32 -2.8113601803223971e+00 -3.4637133712206327e+00 3.2388692481105417e+00
|
||||
3 3.7291790123703505e-01 5.0418966614484724e+00 -1.8944386219202431e-02
|
||||
1 2.6064160595481720e+00 3.1733493639320152e+00 -2.9962126802596867e+00
|
||||
36 -3.4500225871777734e-01 -3.6484043147143077e+00 -4.6127854570157895e-01
|
||||
37 -5.1780456429954160e+00 2.9005970197316882e+00 -1.9109146677325546e+00
|
||||
7 -4.0128657104347187e+00 -4.1942698246003127e+00 7.6358037371075382e-01
|
||||
41 -3.9995258401325662e-01 -3.5673491332867528e+00 -4.4269791600961596e-02
|
||||
45 -1.9370751044809944e+00 2.8595487004431830e-01 -3.7921074366615963e+00
|
||||
15 -1.8808775679916470e+00 6.4712927193613030e+00 -3.8667064978564794e+00
|
||||
44 4.7905078082882548e+00 -4.7686063239762566e+00 4.9849631958514096e-01
|
||||
33 4.5334576000498936e+00 -5.1255175507461272e+00 5.8788497092034779e+00
|
||||
6 -3.4138813927398742e-01 4.1965254501856384e+00 1.6295820475598599e+00
|
||||
49 -6.4665139894018902e+00 -4.7796570404318972e+00 -5.4301967622702261e+00
|
||||
53 2.7239405096565088e+00 3.8778410341278131e+00 2.8212956803496612e+00
|
||||
14 -2.3147495381157883e+00 5.0137175130809695e+00 1.2672503214154052e+00
|
||||
23 3.2730973659862550e+00 5.3647978520243127e+00 1.5760460947160091e+00
|
||||
40 5.8681115056022888e+00 -2.5555657086470598e+00 -1.9185736945695473e+00
|
||||
57 5.4706955248333455e-01 -1.6901453459815567e+00 -6.5298854847136345e-01
|
||||
61 -1.1617906296121197e+00 3.2031258967649876e+00 -1.6519131093739499e+00
|
||||
31 2.9313114356603180e+00 9.9192359289695309e-01 8.4371205219677503e-01
|
||||
48 4.0435368126557805e+00 2.2542969385734208e+00 -1.9622097712351030e+00
|
||||
22 -7.7074375979699949e+00 5.3826506692414577e+00 -3.4086660371764976e+00
|
||||
52 5.0604948986047553e+00 -4.3251500424307938e+00 5.2466196063559627e+00
|
||||
30 -1.9309649892470224e+00 4.0610325584742792e+00 -1.4111807875518345e+00
|
||||
56 -1.4398037292777492e+00 5.0922050222811857e+00 -1.5231351422560362e+00
|
||||
60 -2.3586401663444279e+00 -6.6149057003353606e+00 -3.3904476747968268e+00
|
||||
64 5.6160139995824165e+00 6.2252165512934523e+00 6.5300959010856774e+00
|
||||
35 2.4561350466935026e+00 -5.1779350983190220e+00 2.5063565141049269e+00
|
||||
39 2.0478584393521634e-01 1.1628817589633458e+00 1.6533790874978509e+00
|
||||
42 -5.3953278191144625e+00 -3.0726027723562344e+00 -2.4136088292066518e-01
|
||||
43 -1.1159324203179266e-01 -8.5707375268285855e+00 4.8560236506779320e-01
|
||||
47 2.8929308692555633e+00 2.2376987077384287e+00 6.0722862344458672e+00
|
||||
34 3.7556766831686166e+00 -5.5567698189182013e-01 4.5146116239050049e-01
|
||||
38 -1.6827392499482428e+00 -3.2249867743527743e+00 2.1221499243998383e+00
|
||||
51 -1.7328156337978344e+00 4.1114754026224682e+00 4.9683989313620307e+00
|
||||
46 6.2243842744659084e-01 -3.1132272922744511e+00 8.0184356980255238e+00
|
||||
55 2.5983790393762567e-02 -3.7932385314603665e+00 -3.2529207105424476e+00
|
||||
59 4.0783392061320560e+00 1.8702149414754154e+00 -1.9520143148375737e+00
|
||||
63 8.5318360113418468e+00 -1.0716110293219621e+00 -3.0838079119642754e+00
|
||||
50 -4.5186944717635411e+00 7.7642615579205776e-01 1.6773835851206986e+00
|
||||
54 6.2796992329714940e-01 3.0057545019380294e+00 5.8373247242377198e-02
|
||||
58 3.5386252221039540e+00 -3.5140458991781304e-01 7.3232643627886984e-01
|
||||
62 -2.8330884129493548e+00 6.1396705491527532e+00 -2.9199756394784822e+00
|
||||
25 4.5314736481101126e-01 -8.4352784134735936e-01 5.3236718065537580e+00
|
||||
20 -3.4345613967938782e+00 4.2350346298868669e+00 6.0567433903552494e+00
|
||||
28 -1.3042049508762901e+00 -2.9347623554693669e-01 9.6983385398395061e+00
|
||||
...
|
||||
|
|
|
|||
Loading…
Reference in New Issue