86 lines
5.0 KiB
YAML
86 lines
5.0 KiB
YAML
---
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lammps_version: 8 Feb 2023
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date_generated: Sat Mar 11 18:36:57 2023
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epsilon: 2e-13
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skip_tests:
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prerequisites: ! |
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atom full
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fix efield/tip4p
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pair tip4p/cut
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pre_commands: ! |
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variable newton_pair delete
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variable newton_pair index on
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post_commands: ! |
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pair_style tip4p/cut 5 2 5 1 0.15 8
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pair_coeff * *
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set mol 1*3 type 1
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pair_modify compute off
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fix move all nve
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fix test all efield/tip4p 0.0 -0.1 0.1
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input_file: in.fourmol
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natoms: 29
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global_scalar: 4.491995770754199
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global_vector: ! |-
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3 0 3.3306690738754696e-16 -3.3306690738754696e-16
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run_pos: ! |2
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1 -2.7552415093234162e-01 2.4719487659017276e+00 -1.7659260155592149e-01
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2 3.0667295195551686e-01 2.9595207006091298e+00 -8.4948873046248308e-01
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3 -6.9501841828317501e-01 1.2527375852468967e+00 -6.1999248956326514e-01
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4 -1.5797583064222933e+00 1.4872506539147059e+00 -1.2557393847172438e+00
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5 -9.0059081341694203e-01 9.3371332191055079e-01 4.0123828894262992e-01
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6 2.9466004201322965e-01 2.3098154203185278e-01 -1.2847818233212565e+00
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7 3.3883194064643740e-01 -9.4939443955616154e-03 -2.4648068462973325e+00
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8 1.1652661823392052e+00 -4.8788892293481145e-01 -6.7051084726427845e-01
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9 1.3792181599117415e+00 -2.5785144806547511e-01 2.7127116166812570e-01
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10 2.0205755944752375e+00 -1.4248083043774298e+00 -9.7168038781705335e-01
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11 1.7908052895357973e+00 -1.9906451925361470e+00 -1.8892937481668459e+00
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12 3.0048165232344948e+00 -4.9103749217400644e-01 -1.6223692885574461e+00
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13 4.0522477613596308e+00 -8.9351481123719190e-01 -1.6399777605636197e+00
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14 2.6043344097441490e+00 -4.1669249548232629e-01 -2.6631499467387134e+00
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15 2.9678538772616037e+00 5.5587250140887356e-01 -1.2363630117859896e+00
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16 2.6503290482597039e+00 -2.3948066095776737e+00 3.7940961923343369e-02
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17 2.2332493442069845e+00 -2.1021976986931690e+00 1.1486155813700776e+00
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18 2.1368656301495856e+00 3.0159850430539912e+00 -3.5184857372030947e+00
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19 1.5342191259863922e+00 2.6247080014171758e+00 -4.2375259746262710e+00
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20 2.7733620959877663e+00 3.6930851299036145e+00 -3.9339459598190301e+00
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21 4.9045879801671548e+00 -4.0745123882892225e+00 -3.6229125886346081e+00
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22 4.3617321654820183e+00 -4.2118993857238047e+00 -4.4557088010084982e+00
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23 5.7381475002461277e+00 -3.5857943422556979e+00 -3.8747045101649773e+00
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24 2.0686006913404285e+00 3.1531330464503946e+00 3.1540340249574279e+00
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25 1.3094870938232261e+00 3.2656011662469178e+00 2.5154941909251844e+00
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26 2.5772659745607247e+00 4.0054947408934565e+00 3.2209131657742485e+00
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27 -1.9615465740567124e+00 -4.3544512503622474e+00 2.1090363824362317e+00
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28 -2.7415808583638364e+00 -4.0226893662371292e+00 1.5870458306784345e+00
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29 -1.3167312777782281e+00 -3.6011902209042037e+00 2.2737597954628499e+00
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run_vel: ! |2
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1 3.5866086122019378e-03 -1.2154347473708673e-03 -4.2392200362722891e-03
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2 2.0082524022385501e-03 3.3511787841678979e-03 3.7688429839581980e-03
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3 6.2192542069958688e-04 6.9301276762936742e-03 2.5708729584915588e-03
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4 -1.6431765497648366e-03 -2.9960364454768916e-03 -2.8741662319631094e-03
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5 -4.3853806891633691e-03 -2.6901128825407325e-03 -1.1121197568886760e-03
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6 8.7148031038297540e-04 2.4954313330053800e-03 -1.2309066226600864e-03
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7 -1.2568415210119106e-03 4.0807509738615430e-04 -6.9712338524110520e-04
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8 6.8689620421805110e-04 -3.2780884533380726e-03 5.8272396977482131e-03
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9 2.3640248488616234e-04 -1.5224658663571485e-03 1.4175297300497880e-03
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10 1.6082301926220160e-03 2.9963750033118689e-03 -4.0623208158007441e-03
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11 -1.7960053899953208e-03 -1.9848960612000211e-03 -2.2845602155362049e-03
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12 7.1704667350825442e-04 -1.1633952760482067e-03 -2.2137502152034124e-03
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13 3.4262167231009551e-03 4.2909145176285319e-03 -7.4448972505535764e-04
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14 1.1671343597943564e-03 -4.6984783616368505e-03 -3.7471832948834287e-03
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15 -3.4509552609576417e-03 -4.2688014665352289e-03 4.1647084114789104e-03
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16 -1.2920232746597238e-03 1.3898109477904978e-03 3.4080654373162835e-03
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17 1.5549230284425913e-03 -2.4052541544723738e-04 -1.3250375236016142e-03
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18 -8.8068025374161475e-04 -7.0649672396011162e-04 -1.9975231159692470e-03
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19 -2.1408231218136301e-05 -3.2882182579271491e-03 5.3923401875054571e-03
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20 4.3713031453335733e-03 4.5512662640716187e-03 2.3532301247409359e-03
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21 -9.2462567997913224e-04 4.1213962901802100e-04 -1.0839649018049458e-03
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22 -3.7082492847362717e-03 -3.5677336805362207e-03 5.5992552065310119e-03
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23 5.1261812506730889e-04 -4.8292196668287962e-03 4.4061275828068932e-03
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24 -8.5477751371944852e-06 7.2834656439669328e-04 -8.2723276308350297e-04
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25 4.9711072680197884e-03 -5.2985686094745897e-03 3.3843456016457627e-03
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26 -1.4738757253221410e-03 -3.2290060494108487e-03 4.0272837484112388e-03
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27 7.3001515368261834e-05 7.6655436532142407e-04 -5.3634821214295335e-04
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28 -7.6962825083727625e-04 -1.0470804470619696e-03 1.9904866134623045e-03
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29 -3.3162166593954292e-03 -1.5880017630017177e-03 2.8796190980974416e-03
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...
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