source: tests/integration/MolecularDynamics/post/ethane.ekin@ 91c409

Candidate_v1.7.0 stable
Last change on this file since 91c409 was 91c409, checked in by Frederik Heber <frederik.heber@…>, 11 days 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: 2.1 KB
Line 
1# Step Temperature [K] Temperature [a.u.] Momentum Abolute Momentum Force Absolute Force
20 0 0 0 0 0 0
31 0.00010761 3.4078e-10 3.19715e-15 6.24736e-05 0.00357274 0.066264
42 0.000931167 2.94883e-09 1.40039e-14 0.000182939 0.00331819 0.061694
53 0.00239196 7.5749e-09 1.22985e-14 0.000290351 0.002826 0.0529991
64 0.0041743 1.32192e-08 9.34322e-15 0.000377296 0.00213055 0.0430584
75 0.00592916 1.87766e-08 1.53973e-14 0.000438258 0.00128414 0.0322921
86 0.00737811 2.33651e-08 1.34166e-14 0.000493778 0.00035621 0.0213509
97 0.0083893 2.65674e-08 1.29301e-14 0.000550447 0.000572399 0.0120274
108 0.00899753 2.84935e-08 1.36333e-14 0.000597739 0.00141165 0.0160359
119 0.00935977 2.96407e-08 2.83529e-15 0.000637969 0.00207988 0.0195696
1210 0.00966345 3.06024e-08 2.62797e-14 0.000673384 0.00251179 0.0175494
1311 0.010026 3.17505e-08 1.14603e-14 0.000705458 0.00267068 0.0172561
1412 0.01043 3.30299e-08 1.30767e-14 0.00073447 0.00255473 0.0281656
1513 0.0107236 3.39598e-08 1.87304e-14 0.000759542 0.00219659 0.045587
1614 0.0106867 3.38428e-08 2.49532e-14 0.000779085 0.00165645 0.065932
1715 0.0101329 3.20891e-08 6.62534e-15 0.000791422 0.00101084 0.0892824
1816 0.00900452 2.85157e-08 1.87926e-14 0.000795329 0.000340559 0.114649
1917 0.00741916 2.34951e-08 1.76906e-14 0.000790341 0.000283701 0.136545
2018 0.00565139 1.78969e-08 8.53192e-15 0.00077678 0.000795992 0.152797
2119 0.00405649 1.28461e-08 7.24525e-15 0.000755546 0.00115536 0.161664
2220 0.002965 9.38962e-09 1.03769e-13 0.000727765 0.00133364 0.161959
2321 0.00258417 8.18359e-09 5.50539e-14 0.000694396 0.00131885 0.153115
2422 0.00293835 9.30522e-09 5.52545e-14 0.000702309 0.00111447 0.135211
2523 0.00386693 1.22459e-08 6.31669e-14 0.00081491 0.000742364 0.108977
2624 0.00507997 1.60873e-08 9.92875e-14 0.000933721 0.000286079 0.0757502
2725 0.00625349 1.98037e-08 4.91672e-14 0.00103116 0.000494922 0.0374326
2826 0.00713301 2.25889e-08 8.78425e-14 0.00109798 0.00112148 0.0225093
2927 0.00760887 2.40959e-08 1.18639e-13 0.00112819 0.00172918 0.0587604
3028 0.00773544 2.44967e-08 5.08081e-14 0.00112281 0.00222144 0.0970089
3129 0.00768549 2.43385e-08 8.11234e-14 0.00108536 0.00252291 0.130685
3230 0 0 0 0 0.00257913 0.1578
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