mirror of https://github.com/lammps/lammps.git
dispersion only tests for buckingham
This commit is contained in:
Axel Kohlmeyer
parent
3def826dbe
commit
66b17fd2ce
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@ -0,0 +1,104 @@
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---
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lammps_version: 21 Aug 2020
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date_generated: Sat Aug 22 23:02:01 202
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epsilon: 2e-09
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prerequisites: ! |
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atom full
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pair buck/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 table 0
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pair_modify table/disp 0
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kspace_style ewald/disp 1.0e-6
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kspace_modify gewald 0.3
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kspace_modify compute no
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input_file: in.fourmol
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pair_style: buck/long/coul/long long off 8.0
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pair_coeff: ! |
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1 1 170339.505032359 0.166879344173798 13.642356513989
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1 2 85988.1490021027 0.116722557424471 0.80085535265993
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1 3 169866.420176425 0.190286500706475 29.9623467274028
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1 4 147160.913151695 0.186942613268455 23.3320434749744
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1 5 147160.913151695 0.186942613268455 23.3320434749744
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2 2 43972.4676803832 0.0665738276248451 0.0138732735747516
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2 3 85535.686235147 0.140128612516736 2.39406114840173
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2 4 45975.8370021332 0.0331639834863857 0.000214673167591639
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2 5 74124.142292174 0.136784828511181 1.79395952625758
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3 3 169504.649065961 0.213692863412526 60.0617510100503
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3 4 146835.114678908 0.210349185259049 47.3225728524629
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3 5 146835.114678908 0.210349185259049 47.3225728524629
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4 4 127198.698386798 0.207005479340455 37.2289658745028
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4 5 127198.698386798 0.207005479340455 37.2289658745028
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5 5 127198.698386798 0.207005479340455 37.2289658745028
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extract: ! ""
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natoms: 29
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init_vdwl: 143.844978614334
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init_coul: 0
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init_stress: ! |2-
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2.8549726202291151e+02 2.8743095878733766e+02 4.6117571111322400e+02 -5.4348596802656758e+01 3.0313371700840868e+01 4.6615293366551008e+01
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init_forces: ! |2
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1 -4.1654901140634646e+00 3.8391577746788862e+01 4.8753589958925843e+01
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2 2.3627347752038087e+01 1.9437754694287040e+01 -2.7809048123534264e+01
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3 -1.9525714435697850e+01 -5.0754357998981774e+01 -2.0166741992214259e+01
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4 -4.2092304982209736e+00 1.1067058878357066e+00 -2.9973102955612827e+00
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5 -1.3269141714380179e+00 -2.2204192609227569e+00 6.0779415459524966e+00
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6 -7.1124622494313201e+01 7.7052772869854763e+01 6.6070064685073390e+01
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7 1.0609926896346669e-01 -2.1456657743828764e+01 -1.2989196171258251e+02
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8 2.7683035001894836e+00 -6.4067870056596279e+00 3.5054688732244159e+01
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9 1.0385323344796136e+01 1.1200051529339559e+01 4.5981343463746384e+01
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10 4.8484689709426576e+01 -6.2864695656797458e+01 -1.7919741540188930e+01
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11 -1.1854482192727567e+00 -3.0187872482129885e+00 -4.9191217914577408e+00
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12 8.7558961792132770e+00 4.0319570278620009e+00 -3.6950777875860656e+00
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13 4.4341467531814631e+00 -1.7594724775061739e+00 -8.0382469442268803e-02
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14 -1.8209646891338660e+00 3.6742859734981903e-01 -4.6919583127382500e+00
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15 -1.0499182028038145e-01 4.6130628666442375e+00 1.6346749079739316e+00
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16 4.1043832725564208e+01 -3.2295693377879068e+01 -9.0260498766730265e+01
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17 -3.6113208573741254e+01 2.4601494565028929e+01 9.8845074347197965e+01
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18 -1.7319206639986873e-02 -2.8768225716789744e-02 2.5467242172057005e-02
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19 2.8329915256350354e-04 -6.6563019017700493e-05 1.1275842083702939e-03
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20 -6.9962578497671649e-04 -6.9335893419792966e-04 1.7914708780707747e-04
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21 -1.0783993279628111e+01 -1.2744502105417173e+01 3.6430783359028823e+01
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22 -1.7555567713272616e+01 -4.2541707649824874e+00 -2.7543199411159279e+01
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23 2.8333603763397033e+01 1.7005746393419379e+01 -8.8808801339328465e+00
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24 6.9240033462244330e+00 -3.3461554619941779e+01 1.8603601538868627e+01
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25 -2.4509684714789543e+01 3.9444957435120540e+00 -2.0606869464349504e+01
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26 1.7575888361858489e+01 2.9510286716738694e+01 1.9864090730798412e+00
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27 6.6471213343142246e+00 -3.6339388133461938e+01 1.3617344872617608e+01
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28 -2.7672164019886065e+01 1.1892727087278390e+01 -1.8723445616363609e+01
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29 2.1029474237843658e+01 2.4449952815322550e+01 5.1039469596637526e+00
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run_vdwl: 120.48447237796
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run_coul: 0
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run_stress: ! |2-
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2.5560791695843616e+02 2.5955067689101872e+02 3.7929520405743182e+02 -5.4344098211783205e+01 2.7323388083588551e+01 4.1736578225862743e+01
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run_forces: ! |2
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1 -9.5423782156393466e-01 3.5355849554383006e+01 3.9459261148114848e+01
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2 1.8087871295661856e+01 1.4881519859391114e+01 -2.0866843680067909e+01
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3 -1.9027922286140750e+01 -4.1962668972973702e+01 -1.6664111490158596e+01
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4 -3.9861577392755856e+00 1.0789007349388922e+00 -2.9030806983555042e+00
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5 -1.2024986283474461e+00 -2.0086759088416675e+00 5.6819366740049313e+00
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6 -6.0411079021207421e+01 6.4308036846356444e+01 4.2295934042357331e+01
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7 9.3411892973315525e-01 -1.7314556167603708e+01 -9.7145242612140095e+01
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8 8.4339828571339459e-01 -3.2815402668674825e+00 3.3705365813037062e+01
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9 8.3054609193954665e+00 8.6081689391846101e+00 3.6111714795767149e+01
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10 4.2562455332119846e+01 -5.5915592218979391e+01 -1.7451318081551776e+01
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11 -1.1800008468264949e+00 -2.7476355482242560e+00 -4.5819298247616285e+00
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12 8.4381026224138100e+00 3.9901359169710848e+00 -4.1484486359669743e+00
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13 4.1922197505175003e+00 -1.5869425169594502e+00 -6.2736131649322499e-02
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14 -1.6198688551593283e+00 2.6218095773260064e-01 -4.1333087365492887e+00
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15 -2.0317698812261975e-01 4.5412250211743395e+00 1.7062595754533034e+00
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16 3.3205785822180545e+01 -2.7559707901232976e+01 -6.8100078278090351e+01
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17 -2.7955159795389019e+01 1.9376925644175991e+01 7.7082357538893760e+01
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18 -1.7234098205033060e-02 -2.8617943773465764e-02 2.5334906858207568e-02
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19 2.1311927426645208e-04 -1.2593084524492978e-04 1.1317884520592708e-03
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20 -6.1559789281937362e-04 -6.2113408214011076e-04 1.8348082185836218e-04
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21 -9.1322831737495420e+00 -9.9756772263016167e+00 2.9984274402265925e+01
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22 -1.4775520148479893e+01 -3.7891241963825881e+00 -2.2670176991803608e+01
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23 2.3901688449621179e+01 1.3772058086739575e+01 -7.3072073521359870e+00
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24 7.5930494067873147e+00 -2.9272464037912094e+01 1.7213978162346269e+01
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25 -2.2853132577427619e+01 3.3602003461898797e+00 -1.9347366858589186e+01
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26 1.5250101683917144e+01 2.5905455052973377e+01 2.1162495837544468e+00
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27 5.7122783234562746e+00 -3.0280583145530287e+01 1.0696226744792906e+01
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28 -2.2862852701915180e+01 9.8829997246936809e+00 -1.5214418492444372e+01
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29 1.7154996338910930e+01 2.0400876431605472e+01 4.5160592073445374e+00
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...
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@ -0,0 +1,104 @@
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---
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lammps_version: 21 Aug 2020
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date_generated: Sat Aug 22 23:02:10 202
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epsilon: 2e-08
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prerequisites: ! |
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atom full
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pair buck/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 table 0
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pair_modify table/disp 16
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kspace_style ewald/disp 1.0e-6
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kspace_modify gewald 0.3
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kspace_modify compute no
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input_file: in.fourmol
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pair_style: buck/long/coul/long long off 8.0
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pair_coeff: ! |
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1 1 170339.505032359 0.166879344173798 13.642356513989
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1 2 85988.1490021027 0.116722557424471 0.80085535265993
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1 3 169866.420176425 0.190286500706475 29.9623467274028
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1 4 147160.913151695 0.186942613268455 23.3320434749744
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1 5 147160.913151695 0.186942613268455 23.3320434749744
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2 2 43972.4676803832 0.0665738276248451 0.0138732735747516
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2 3 85535.686235147 0.140128612516736 2.39406114840173
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2 4 45975.8370021332 0.0331639834863857 0.000214673167591639
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2 5 74124.142292174 0.136784828511181 1.79395952625758
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3 3 169504.649065961 0.213692863412526 60.0617510100503
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3 4 146835.114678908 0.210349185259049 47.3225728524629
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3 5 146835.114678908 0.210349185259049 47.3225728524629
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4 4 127198.698386798 0.207005479340455 37.2289658745028
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4 5 127198.698386798 0.207005479340455 37.2289658745028
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5 5 127198.698386798 0.207005479340455 37.2289658745028
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extract: ! ""
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natoms: 29
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init_vdwl: 143.844978555225
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init_coul: 0
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init_stress: ! |2-
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2.8549726189904709e+02 2.8743095868325156e+02 4.6117571098605237e+02 -5.4348596805301213e+01 3.0313371729459480e+01 4.6615293402536935e+01
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init_forces: ! |2
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1 -4.1654901143488354e+00 3.8391577743689069e+01 4.8753589959647861e+01
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2 2.3627347752005466e+01 1.9437754694185347e+01 -2.7809048123524736e+01
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3 -1.9525714404935268e+01 -5.0754358030469263e+01 -2.0166742012650491e+01
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4 -4.2092304981365007e+00 1.1067058878181208e+00 -2.9973102955292283e+00
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5 -1.3269141702954166e+00 -2.2204192586963050e+00 6.0779415448320284e+00
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6 -7.1124622521530625e+01 7.7052772898248534e+01 6.6070064704427523e+01
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7 1.0609928680842910e-01 -2.1456657753481743e+01 -1.2989196167200569e+02
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8 2.7683034906874076e+00 -6.4067869960345005e+00 3.5054688689692803e+01
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9 1.0385323344734676e+01 1.1200051529254964e+01 4.5981343463338234e+01
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10 4.8484689761604592e+01 -6.2864695607886176e+01 -1.7919741572204270e+01
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11 -1.1854482196503093e+00 -3.0187872464773644e+00 -4.9191217898672548e+00
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12 8.7558961183950128e+00 4.0319569779691955e+00 -3.6950777487618249e+00
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13 4.4341467528783092e+00 -1.7594724775868131e+00 -8.0382469331573128e-02
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14 -1.8209646894490108e+00 3.6742859705041442e-01 -4.6919583120301009e+00
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15 -1.0499182057486027e-01 4.6130628664409494e+00 1.6346749080597065e+00
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16 4.1043832723938365e+01 -3.2295693375039349e+01 -9.0260498769575065e+01
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17 -3.6113208574498174e+01 2.4601494566575465e+01 9.8845074344424816e+01
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18 -1.7319206844079511e-02 -2.8768226087875184e-02 2.5467242565097720e-02
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19 2.8329916840319789e-04 -6.6563009638648081e-05 1.1275842252329922e-03
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20 -6.9962580508564187e-04 -6.9335895216426024e-04 1.7914708554491747e-04
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21 -1.0783993279698061e+01 -1.2744502105345900e+01 3.6430783359107011e+01
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22 -1.7555567713241153e+01 -4.2541707649663856e+00 -2.7543199411144158e+01
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23 2.8333603763363762e+01 1.7005746393405406e+01 -8.8808801339457730e+00
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24 6.9240033460530830e+00 -3.3461554620029617e+01 1.8603601538594631e+01
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25 -2.4509684714795398e+01 3.9444957435088686e+00 -2.0606869464383053e+01
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26 1.7575888361837848e+01 2.9510286716726259e+01 1.9864090730678057e+00
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27 6.6471213343673661e+00 -3.6339388133413763e+01 1.3617344872587314e+01
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28 -2.7672164019861725e+01 1.1892727087286405e+01 -1.8723445616353175e+01
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29 2.1029474237821791e+01 2.4449952815317836e+01 5.1039469596507772e+00
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run_vdwl: 120.484472325336
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run_coul: 0
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run_stress: ! |2-
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2.5560791683599416e+02 2.5955067679291733e+02 3.7929520396358282e+02 -5.4344098200411409e+01 2.7323388133105919e+01 4.1736578236562195e+01
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run_forces: ! |2
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1 -9.5423782226238540e-01 3.5355849549637227e+01 3.9459261146570960e+01
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2 1.8087871295293311e+01 1.4881519858790725e+01 -2.0866843679938697e+01
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3 -1.9027922249572359e+01 -4.1962669006938583e+01 -1.6664111513503091e+01
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4 -3.9861577386176270e+00 1.0789007352012596e+00 -2.9030806978306991e+00
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5 -1.2024986278241963e+00 -2.0086759078665737e+00 5.6819366733811281e+00
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6 -6.0411079053534863e+01 6.4308036881032180e+01 4.2295934065867662e+01
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7 9.3411893473413510e-01 -1.7314556169546478e+01 -9.7145242597961655e+01
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8 8.4339830086843803e-01 -3.2815402671581326e+00 3.3705365792311191e+01
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9 8.3054609190186408e+00 8.6081689385993361e+00 3.6111714793889732e+01
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10 4.2562455368196623e+01 -5.5915592185803341e+01 -1.7451318096606581e+01
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11 -1.1800008472399635e+00 -2.7476355467456273e+00 -4.5819298232993786e+00
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12 8.4381025688373850e+00 3.9901358827390290e+00 -4.1484486029546446e+00
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13 4.1922197500184888e+00 -1.5869425167725510e+00 -6.2736131625576702e-02
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14 -1.6198688553301024e+00 2.6218095750360043e-01 -4.1333087357838076e+00
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15 -2.0317698904186313e-01 4.5412250202397484e+00 1.7062595755992198e+00
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16 3.3205785819014075e+01 -2.7559707896688831e+01 -6.8100078281434477e+01
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17 -2.7955159796323354e+01 1.9376925646763990e+01 7.7082357531468730e+01
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18 -1.7234098547717430e-02 -2.8617944174253653e-02 2.5334907277426644e-02
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19 2.1311928069761311e-04 -1.2593084265390901e-04 1.1317884582618472e-03
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20 -6.1559790119996899e-04 -6.2113409007452994e-04 1.8348082246759078e-04
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21 -9.1322831738110057e+00 -9.9756772262305891e+00 2.9984274402340770e+01
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22 -1.4775520148470900e+01 -3.7891241963773772e+00 -2.2670176991800012e+01
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23 2.3901688449611445e+01 1.3772058086736260e+01 -7.3072073521401570e+00
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24 7.5930494066244343e+00 -2.9272464037977382e+01 1.7213978162090275e+01
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25 -2.2853132577424361e+01 3.3602003461941621e+00 -1.9347366858602769e+01
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26 1.5250101683894883e+01 2.5905455052957613e+01 2.1162495837425519e+00
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27 5.7122783235103043e+00 -3.0280583145488144e+01 1.0696226744763296e+01
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28 -2.2862852701906395e+01 9.8829997246980774e+00 -1.5214418492441709e+01
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29 1.7154996338905416e+01 2.0400876431607390e+01 4.5160592073395982e+00
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...
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