95 lines
5.3 KiB
YAML
95 lines
5.3 KiB
YAML
---
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lammps_version: 10 Feb 2021
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date_generated: Fri Feb 26 23:09:25 2021
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epsilon: 5e-12
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skip_tests: gpu single extract
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prerequisites: ! |
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atom full
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pair lj/long/coul/long
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kspace ewald/disp
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pre_commands: ! ""
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post_commands: ! |
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pair_modify compute no
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kspace_style ewald/disp 1.0e-8
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kspace_modify gewald 0.2
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input_file: in.fourmol
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pair_style: lj/long/coul/long long long 8.0
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pair_coeff: ! |
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1 1 0.02 2.5
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2 2 0.005 1.0
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2 4 0.005 0.5
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3 3 0.02 3.2
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4 4 0.015 3.1
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5 5 0.015 3.1
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extract: ! ""
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natoms: 29
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init_vdwl: 0
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init_coul: 0
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init_stress: ! |2-
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0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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init_forces: ! |2
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1 -1.5359682600746591e-01 3.1513935569027332e-02 -7.6362715065790149e-02
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2 4.2129544046531013e-02 -6.0613304617333219e-02 7.1897086989516967e-02
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3 -9.5339021942424333e-03 -1.5009950450696385e-03 -2.3819810623586304e-03
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4 5.2554389464700868e-02 7.2271268686880377e-03 8.6550872490401814e-03
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5 5.1134384959283588e-02 9.7306210859324036e-03 1.0481701139308368e-02
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6 1.1969118776453400e-01 7.6156776068362853e-02 8.2711924684665580e-02
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7 -6.3737092533241904e-02 -8.6274573857585524e-02 -8.0062125934028949e-02
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8 -4.1500792212087450e-03 -1.0975545965190982e-01 -1.1358527334245705e-01
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9 3.7842614099269489e-03 5.8434687161701762e-02 7.4791461309593285e-02
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10 -1.9865942211620951e-02 2.3170767946339311e-02 2.3113981421879221e-02
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11 -2.6965011515672752e-02 3.2958817030299577e-02 2.8029380859552581e-02
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12 1.4704570941382863e-01 -7.4819923132298738e-02 -1.0003360719561011e-01
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13 -6.0482957431925395e-02 2.6861445702503699e-02 3.7732017124094949e-02
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14 -4.7514998524225027e-02 2.4068382318264563e-02 2.8699425945735144e-02
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15 -4.5583900730642862e-02 1.1248631065650709e-02 3.2480547791234556e-02
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16 -1.9966970504496079e-01 1.6201763783265064e-01 1.8917078304656004e-01
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17 1.3607284199842012e-01 -1.4862839999630270e-01 -1.4057939015781190e-01
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18 3.1189319580443742e-01 3.0776951049354162e-01 -2.9782303023822382e-01
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19 -1.2237096830862593e-01 -1.4978784415932478e-01 1.1091393121099030e-01
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20 -1.7728898716521471e-01 -1.6922685069135737e-01 1.4537920894336245e-01
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21 3.5044728007413473e-01 -9.3409533495151215e-02 -2.8351450447501009e-01
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22 -1.9393531818640991e-01 7.4463999162627650e-02 9.1938587186188733e-02
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23 -1.4010553194497077e-01 3.6854246593134396e-02 1.1346923195883814e-01
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24 1.7823848658639291e-01 3.1271104176745662e-01 1.4077266680681405e-01
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25 -2.7159534078638990e-02 -1.2483501476536486e-01 -2.5848902354118405e-02
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26 -1.3978026154384118e-01 -1.7836244842988697e-01 -8.7287038433335074e-02
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27 -3.3268495571288625e-01 1.7659957024928821e-01 -1.8831493456188514e-01
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28 2.1386805715356283e-01 -1.1765120052232542e-01 1.2160598068903128e-01
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29 1.5756663368004187e-01 -5.6921648551559623e-02 8.3950498464223297e-02
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run_vdwl: 0
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run_coul: 0
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run_stress: ! |2-
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0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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run_forces: ! |2
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1 -1.5321369646512289e-01 3.1811336640254428e-02 -7.5291966466499868e-02
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2 4.1718499667107597e-02 -6.0993280056077008e-02 7.1251624481841025e-02
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3 -9.5279894353951268e-03 -1.4941462712424198e-03 -2.3308420217005594e-03
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4 5.2578632823907102e-02 7.1842522102449641e-03 8.4623035788519083e-03
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5 5.1098021938378528e-02 9.7285355839204779e-03 1.0253349643675840e-02
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6 1.1944881653432862e-01 7.6133381161564415e-02 8.1359427537698162e-02
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7 -6.3591857746436053e-02 -8.6414432169993630e-02 -7.9109433076114136e-02
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8 -3.7433525775956017e-03 -1.0990369365284679e-01 -1.1224509664376904e-01
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9 3.4723473525535304e-03 5.8483564454419046e-02 7.3945790434835998e-02
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10 -1.9931615263391753e-02 2.3230336652331492e-02 2.2930261922462034e-02
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11 -2.7043515997570568e-02 3.3096788353233382e-02 2.7833272909244679e-02
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12 1.4733114619496521e-01 -7.4907012571817991e-02 -9.9310508068793130e-02
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13 -6.0568451603864079e-02 2.6904500638990563e-02 3.7502952815534972e-02
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14 -4.7602620526011344e-02 2.4118387991499554e-02 2.8503007637066029e-02
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15 -4.5640946475327245e-02 1.1215448404197493e-02 3.2219246480274404e-02
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16 -2.0008038374075982e-01 1.6245819219836355e-01 1.8812371878208675e-01
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17 1.3640979614708318e-01 -1.4877360903977557e-01 -1.3970849833566271e-01
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18 3.1313062271288683e-01 3.0970376465951444e-01 -2.9690888050690195e-01
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19 -1.2278633817042250e-01 -1.5053154281354220e-01 1.1083205911757414e-01
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20 -1.7800087923017119e-01 -1.7031941581576107e-01 1.4510467117661957e-01
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21 3.5089545735563610e-01 -9.5838434134800643e-02 -2.8233685525513896e-01
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22 -1.9415564585497344e-01 7.5645499568197813e-02 9.1631181795561525e-02
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23 -1.4017971783984279e-01 3.7892211453094155e-02 1.1299558998235543e-01
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24 1.7884203136981472e-01 3.1247703983741310e-01 1.4068927063619110e-01
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25 -2.7624350380010373e-02 -1.2477864845951719e-01 -2.6147141449362272e-02
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26 -1.3999328961714033e-01 -1.7823800630539485e-01 -8.7261723908124589e-02
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27 -3.3286289860045476e-01 1.7647878511351969e-01 -1.8733303262234691e-01
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28 2.1399771535404671e-01 -1.1748172155357726e-01 1.2097428314785651e-01
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29 1.5762446207378211e-01 -5.6888082076411807e-02 8.3371966274683545e-02
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...
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