Changeset 91c409 for tests/integration/MolecularDynamics/post/water.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.ekin (modified) (1 diff)

tests/integration/MolecularDynamics/post/water.ekin

@@ -1 +1 @@
 # Step  Temperature [K] Temperature [a.u.]      Momentum        Abolute Momentum        Force   Absolute Force
 0       0       0       0       0       0       0
-1       58.4772 0.000185187     3.3674e-14      0.0244887       0.532165        0.607551
-2       460.379 0.00145794      7.38394e-13     0.0684741       0.415137        0.474208
-3       981.739 0.00310899      7.8601e-12      0.0992806       0.224388        0.256872
-4       1299.18 0.00411426      6.69922e-12     0.1129  0.0167003       0.0218239
-5       1266.57 0.004011        1.10014e-12     0.10951 0.16609 0.188729
-6       946.919 0.00299872      1.9307e-12      0.0920035       0.304852        0.346972
-7       518.562 0.00164219      6.69666e-12     0.0645965       0.396375        0.451468
-8       170.207 0.000539013     1.47926e-13     0.0334362       0.444154        0.506122
-9       35.1933 0.000111451     1.34127e-12     0.0247915       0.4523  0.515597
-10      162.27  0.000513879     4.46311e-13     0.0549084       0.422732        0.482065
-11      507.542 0.00160729      7.78896e-13     0.0875038       0.354448        0.404376
-12      940.707 0.00297904      8.64447e-12     0.113837        0.244308        0.278957
-13      1272.31 0.00402916      1.42651e-12     0.129385        0.0898054       0.103013
-14      1318.27 0.00417471      9.42611e-13     0.130207        0.105082        0.119358
-15      1006.99 0.00318896      3.23733e-12     0.113513        0.321094        0.365465
-16      479.95  0.00151991      4.40349e-12     0.0792048       0.517215        0.588976
-17      65.9985 0.000209005     8.65235e-13     0.0315707       0.638138        0.726781
-18      58.5834 0.000185523     5.16138e-13     0.0228638       0.641673        0.730779
-19      461.338 0.00146097      1.39973e-11     0.0706635       0.527655        0.600779
-20      984.812 0.00311872      6.45097e-12     0.105591        0.337992        0.384565
-21      1298.47 0.00411202      2.55576e-12     0.123133        0.127792        0.145079
-22      1256.9  0.00398037      1.49027e-11     0.12332 0.0620911       0.072245
-23      929.163 0.00294249      4.59533e-12     0.108901        0.21254 0.243336
-24      498.929 0.00158002      1.65184e-12     0.0837989       0.319684        0.365351
-25      156.409 0.000495318     2.48902e-12     0.0525517       0.386093        0.440915
-26      32.7667 0.000103766     1.15889e-12     0.0241524       0.414942        0.473624
-27      172.319 0.000545702     4.35334e-13     0.033397        0.407261        0.464654
-28      526.098 0.00166605      4.60045e-13     0.063368        0.361158        0.41186
-29      959.914 0.00303987      6.08612e-12     0.0895786       0.27254 0.310594
+1       0.00449158      1.4224e-08      4.17364e-16     0.000303519     0.532165        0.607551
+2       0.0353613       1.11983e-07     9.15186e-15     0.000848687     0.415137        0.474208
+3       0.0754064       2.38798e-07     9.74202e-14     0.00123051      0.224388        0.256872
+4       0.0997887       3.16012e-07     8.3032e-14      0.00139931      0.0167003       0.0218239
+5       0.0972842       3.08081e-07     1.36355e-14     0.0013573       0.16609 0.188729
+6       0.0727319       2.30328e-07     2.39297e-14     0.00114032      0.304852        0.346972
+7       0.0398302       1.26135e-07     8.30003e-14     0.000800627     0.396375        0.451468
+8       0.0130734       4.1401e-08      1.83344e-15     0.000414418     0.444154        0.506122
+9       0.00270316      8.56042e-09     1.6624e-14      0.000307272     0.4523  0.515597
+10      0.0124638       3.94706e-08     5.5317e-15      0.000680549     0.422732        0.482065
+11      0.0389838       1.23454e-07     9.65385e-15     0.00108455      0.354448        0.404376
+12      0.0722548       2.28817e-07     1.07142e-13     0.00141093      0.244308        0.278957
+13      0.0977246       3.09476e-07     1.76806e-14     0.00160363      0.0898054       0.103013
+14      0.101255        3.20656e-07     1.1683e-14      0.00161382      0.105082        0.119358
+15      0.077346        2.44941e-07     4.01243e-14     0.00140691      0.321094        0.365465
+16      0.0368645       1.16743e-07     5.45781e-14     0.000981687     0.517215        0.588976
+17      0.00506928      1.60535e-08     1.0724e-14      0.000391296     0.638138        0.726781
+18      0.00449973      1.42498e-08     6.39715e-15     0.000283381     0.641673        0.730779
+19      0.0354349       1.12216e-07     1.73486e-13     0.000875822     0.527655        0.600779
+20      0.0756425       2.39546e-07     7.99551e-14     0.00130872      0.337992        0.384565
+21      0.0997342       3.1584e-07      3.16768e-14     0.00152614      0.127792        0.145079
+22      0.0965413       3.05728e-07     1.84708e-13     0.00152846      0.0620911       0.072245
+23      0.0713681       2.2601e-07      5.69558e-14     0.00134975      0.21254 0.243336
+24      0.0383223       1.2136e-07      2.04734e-14     0.00103863      0.319684        0.365351
+25      0.0120136       3.80449e-08     3.08496e-14     0.00065134      0.386093        0.440915
+26      0.00251678      7.97017e-09     1.43636e-14     0.000299352     0.414942        0.473624
+27      0.0132356       4.19148e-08     5.39565e-15     0.000413932     0.407261        0.464654
+28      0.0404091       1.27968e-07     5.70192e-15     0.0007854       0.361158        0.41186
+29      0.07373 2.33489e-07     7.5433e-14      0.00111026      0.27254 0.310594
 30      0       0       0       0       0.13788 0.156887