source: tests/integration/MolecularDynamics/post/water-system.ekin

Candidate_v1.7.1 stable v1.7.1
Last change on this file was 91c409, checked in by Frederik Heber <frederik.heber@…>, 4 months ago

TESTFIX: Fixes integration jobs.

  • also changes to due new k8s setup for poolworker and server.
  • moreover, the .ekin files have changed in their magnitudes due to the change in save-energies, see git hash 4b220712.
  • Property mode set to 100644
File size: 1.9 KB
RevLine 
[d40189]1# Step Temperature [K] Temperature [a.u.] Momentum Abolute Momentum Force Absolute Force
20 0 0 0 0 0 0
[91c409]31 0.121273 3.84048e-07 1.12315e-14 0.00819502 14.3685 16.4039
42 0.954755 3.02353e-06 2.4708e-13 0.0229145 11.2087 12.8036
53 2.03597 6.44755e-06 1.44058e-12 0.0332238 6.05849 6.93555
64 2.69429 8.53233e-06 7.56812e-13 0.0377814 0.450909 0.589246
75 2.62667 8.31819e-06 3.68062e-13 0.036647 4.48443 5.09569
86 1.96376 6.21887e-06 6.46063e-13 0.0307886 8.23102 9.36826
97 1.07542 3.40564e-06 1.71634e-12 0.0216169 10.7021 12.1896
108 0.352982 1.11783e-06 9.01526e-14 0.0111893 11.9922 13.6653
119 0.0729854 2.31131e-07 1.77954e-14 0.00829635 12.2121 13.9211
1210 0.336523 1.06571e-06 1.45773e-13 0.0183748 11.4138 13.0157
1311 1.05256 3.33327e-06 4.14322e-13 0.0292827 9.57008 10.9182
1412 1.95088 6.17807e-06 2.89246e-12 0.0380951 6.59631 7.53183
1513 2.63856 8.35584e-06 5.61828e-13 0.0432981 2.42475 2.78136
1614 2.73388 8.6577e-06 4.46704e-13 0.0435732 2.83721 3.22266
1715 2.08834 6.61339e-06 1.69673e-13 0.0379866 8.66953 9.86756
1816 0.995342 3.15206e-06 1.48068e-12 0.0265055 13.9648 15.9024
1917 0.136871 4.33444e-07 4.12919e-14 0.010565 17.2297 19.6231
2018 0.121493 3.84745e-07 1.63555e-13 0.00765128 17.3252 19.731
2119 0.956743 3.02983e-06 1.11239e-12 0.0236472 14.2467 16.221
2220 2.04235 6.46773e-06 8.8263e-13 0.0353354 9.12579 10.3833
2321 2.69282 8.52768e-06 3.31569e-13 0.0412058 3.45039 3.91714
2422 2.60662 8.25467e-06 1.83831e-12 0.0412683 1.67646 1.95061
2523 1.92694 6.10226e-06 1.55974e-12 0.0364433 5.73859 6.57007
2624 1.0347 3.27671e-06 9.24002e-13 0.0280429 8.63146 9.86449
2725 0.324368 1.02721e-06 3.6938e-13 0.0175862 10.4245 11.9047
2826 0.067953 2.15195e-07 3.51678e-14 0.00808249 11.2034 12.7879
2927 0.357362 1.1317e-06 7.99515e-14 0.0111762 10.996 12.5457
3028 1.09104 3.45514e-06 6.49281e-13 0.0212058 9.75127 11.1202
3129 1.99071 6.30421e-06 2.04416e-12 0.0299771 7.35857 8.38604
[d40189]3230 0 0 0 0 3.72276 4.23596
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