Changeset 91c409 for tests/integration/MolecularDynamics/post/water-system.ekin

Timestamp:

Oct 22, 2025, 5:08:33 PM (10 days ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

Candidate_v1.7.0, stable

Children:

13e5be

Parents:

15678e

git-author:

Frederik Heber <frederik.heber@…> (09/13/25 16:17:14)

git-committer:

Frederik Heber <frederik.heber@…> (10/22/25 17:08:33)

Message:

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.

File:

• tests/integration/MolecularDynamics/post/water-system.ekin (modified) (1 diff)

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

@@ -1 +1 @@
 # Step  Temperature [K] Temperature [a.u.]      Momentum        Abolute Momentum        Force   Absolute Force
 0       0       0       0       0       0       0
-1       1578.89 0.00500004      9.06188e-13     0.661194        14.3685 16.4039
-2       12430.2 0.0393643       1.9935e-11      1.8488  11.2087 12.8036
-3       26507   0.0839426       1.1623e-10      2.68058 6.05849 6.93555
-4       35077.8 0.111085        6.10614e-11     3.0483  0.450909        0.589246
-5       34197.5 0.108297        2.96961e-11     2.95677 4.48443 5.09569
-6       25566.8 0.0809654       5.21259e-11     2.48409 8.23102 9.36826
-7       14001.2 0.0443391       1.38478e-10     1.74411 10.7021 12.1896
-8       4595.58 0.0145533       7.27373e-12     0.902779        11.9922 13.6653
-9       950.219 0.00300917      1.43578e-12     0.66937 12.2121 13.9211
-10      4381.29 0.0138747       1.17613e-11     1.48253 11.4138 13.0157
-11      13703.6 0.0433968       3.34285e-11     2.3626  9.57008 10.9182
-12      25399.1 0.0804342       2.33371e-10     3.0736  6.59631 7.53183
-13      34352.3 0.108787        4.53296e-11     3.49339 2.42475 2.78136
-14      35593.2 0.112717        3.60412e-11     3.51559 2.83721 3.22266
-15      27188.8 0.0861018       1.36896e-11     3.06485 8.66953 9.86756
-16      12958.7 0.0410377       1.19465e-10     2.13853 13.9648 15.9024
-17      1781.96 0.00564314      3.33153e-12     0.852408        17.2297 19.6231
-18      1581.75 0.00500911      1.3196e-11      0.617324        17.3252 19.731
-19      12456.1 0.0394463       8.97504e-11     1.90791 14.2467 16.221
-20      26589.9 0.0842054       7.12127e-11     2.85094 9.12579 10.3833
-21      35058.7 0.111024        2.67518e-11     3.32459 3.45039 3.91714
-22      33936.3 0.10747 1.4832e-10      3.32963 1.67646 1.95061
-23      25087.4 0.0794472       1.25843e-10     2.94034 5.73859 6.57007
-24      13471.1 0.0426605       7.45507e-11     2.26257 8.63146 9.86449
-25      4223.04 0.0133736       2.98024e-11     1.4189  10.4245 11.9047
-26      884.701 0.00280169      2.83742e-12     0.652115        11.2034 12.7879
-27      4652.61 0.014734        6.45068e-12     0.90172 10.996  12.5457
-28      14204.6 0.0449835       5.23856e-11     1.71093 9.75127 11.1202
-29      25917.7 0.0820765       1.64928e-10     2.41862 7.35857 8.38604
+1       0.121273        3.84048e-07     1.12315e-14     0.00819502      14.3685 16.4039
+2       0.954755        3.02353e-06     2.4708e-13      0.0229145       11.2087 12.8036
+3       2.03597 6.44755e-06     1.44058e-12     0.0332238       6.05849 6.93555
+4       2.69429 8.53233e-06     7.56812e-13     0.0377814       0.450909        0.589246
+5       2.62667 8.31819e-06     3.68062e-13     0.036647        4.48443 5.09569
+6       1.96376 6.21887e-06     6.46063e-13     0.0307886       8.23102 9.36826
+7       1.07542 3.40564e-06     1.71634e-12     0.0216169       10.7021 12.1896
+8       0.352982        1.11783e-06     9.01526e-14     0.0111893       11.9922 13.6653
+9       0.0729854       2.31131e-07     1.77954e-14     0.00829635      12.2121 13.9211
+10      0.336523        1.06571e-06     1.45773e-13     0.0183748       11.4138 13.0157
+11      1.05256 3.33327e-06     4.14322e-13     0.0292827       9.57008 10.9182
+12      1.95088 6.17807e-06     2.89246e-12     0.0380951       6.59631 7.53183
+13      2.63856 8.35584e-06     5.61828e-13     0.0432981       2.42475 2.78136
+14      2.73388 8.6577e-06      4.46704e-13     0.0435732       2.83721 3.22266
+15      2.08834 6.61339e-06     1.69673e-13     0.0379866       8.66953 9.86756
+16      0.995342        3.15206e-06     1.48068e-12     0.0265055       13.9648 15.9024
+17      0.136871        4.33444e-07     4.12919e-14     0.010565        17.2297 19.6231
+18      0.121493        3.84745e-07     1.63555e-13     0.00765128      17.3252 19.731
+19      0.956743        3.02983e-06     1.11239e-12     0.0236472       14.2467 16.221
+20      2.04235 6.46773e-06     8.8263e-13      0.0353354       9.12579 10.3833
+21      2.69282 8.52768e-06     3.31569e-13     0.0412058       3.45039 3.91714
+22      2.60662 8.25467e-06     1.83831e-12     0.0412683       1.67646 1.95061
+23      1.92694 6.10226e-06     1.55974e-12     0.0364433       5.73859 6.57007
+24      1.0347  3.27671e-06     9.24002e-13     0.0280429       8.63146 9.86449
+25      0.324368        1.02721e-06     3.6938e-13      0.0175862       10.4245 11.9047
+26      0.067953        2.15195e-07     3.51678e-14     0.00808249      11.2034 12.7879
+27      0.357362        1.1317e-06      7.99515e-14     0.0111762       10.996  12.5457
+28      1.09104 3.45514e-06     6.49281e-13     0.0212058       9.75127 11.1202
+29      1.99071 6.30421e-06     2.04416e-12     0.0299771       7.35857 8.38604
 30      0       0       0       0       3.72276 4.23596