Changeset 91c409 for tests/integration/MolecularDynamics/post/methane.ekin

Timestamp:

Oct 22, 2025, 5:08:33 PM (11 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/methane.ekin (modified) (1 diff)

tests/integration/MolecularDynamics/post/methane.ekin

@@ -1 +1 @@
 # Step  Temperature [K] Temperature [a.u.]      Momentum        Abolute Momentum        Force   Absolute Force
 0       0       0       0       0       0       0
-1       0.000863351     2.73407e-09     1.2172e-14      0.000115081     0.00211491      0.00253608
-2       0.00727496      2.30384e-08     3.21331e-14     0.000334607     0.00191794      0.00230147
-3       0.0176719       5.59635e-08     1.98279e-14     0.000523328     0.00154631      0.00185858
-4       0.0281436       8.91255e-08     5.59618e-14     0.000664274     0.00104642      0.00126201
-5       0.0348099       1.10237e-07     4.54568e-14     0.000745497     0.000518864     0.000630743
-6       0.0353158       1.11838e-07     8.40663e-14     0.00076148      0.000449483     0.000535393
-7       0.029723        9.41274e-08     7.91427e-14     0.000714182     0.000939346     0.00112269
-8       0.0204576       6.47853e-08     3.43205e-14     0.000614094     0.00141752      0.00169359
-9       0.0113367       3.59012e-08     4.31647e-14     0.000485177     0.00176489      0.00211218
-10      0.00606215      1.91977e-08     1.97794e-14     0.000385128     0.00193639      0.00231969
-11      0.00676706      2.143e-08       3.66377e-14     0.000373837     0.00191298      0.00229362
-12      0.0131817       4.17441e-08     8.46967e-14     0.000451531     0.00169796      0.00203792
-13      0.0227414       7.20177e-08     4.71319e-14     0.000565648     0.00131631      0.0015888
-14      0.0315922       1.00047e-07     9.59174e-15     0.000661445     0.000817211     0.000999064
-15      0.0361049       1.14338e-07     1.16037e-14     0.000702479     0.000333106     0.000423937
-16      0.0343052       1.08638e-07     3.19296e-14     0.00068007      0.000528082     0.000630566
-17      0.0266637       8.4439e-08      6.53126e-14     0.000594256     0.00104725      0.00124796
-18      0.0159337       5.0459e-08      6.06521e-14     0.000452554     0.001493        0.00178051
-19      0.00609691      1.93078e-08     1.06581e-14     0.000273144     0.00179313      0.00213963
-20      0.000826957     2.61882e-09     6.77149e-15     0.000118154     0.00191217      0.002283
-21      0.0020693       6.55309e-09     9.84265e-15     0.000186594     0.00183745      0.00219537
-22      0.00929375      2.94316e-08     5.95347e-14     0.000371295     0.00157913      0.00188856
-23      0.01971 6.2418e-08      4.56724e-14     0.000525725     0.00117251      0.00140395
-24      0.0293594       9.29757e-08     6.71977e-14     0.000630164     0.00069651      0.000835142
-25      0.034652        1.09737e-07     7.16906e-14     0.000674343     0.000448469     0.000548784
-26      0.0337483       1.06875e-07     2.79167e-14     0.000656999     0.000810418     0.000966341
-27      0.0272467       8.62853e-08     6.08695e-14     0.00058281      0.00129905      0.00155278
-28      0.0179175       5.67416e-08     7.79305e-14     0.000466508     0.00170109      0.00203175
-29      0.00959431      3.03834e-08     9.81057e-14     0.0003685       0.00194895      0.00232521
+1       6.63131e-08     2.10001e-13     1.50863e-16     1.42634e-06     0.00211491      0.00253608
+2       5.58782e-07     1.76956e-12     3.98267e-16     4.14721e-06     0.00191794      0.00230147
+3       1.35736e-06     4.2985e-12      2.45752e-16     6.48627e-06     0.00154631      0.00185858
+4       2.16168e-06     6.84564e-12     6.93606e-16     8.23319e-06     0.00104642      0.00126201
+5       2.67372e-06     8.46717e-12     5.63404e-16     9.23989e-06     0.000518864     0.000630743
+6       2.71257e-06     8.5902e-12      1.04194e-15     9.438e-06       0.000449483     0.000535393
+7       2.283e-06       7.22983e-12     9.80916e-16     8.85177e-06     0.000939346     0.00112269
+8       1.57133e-06     4.9761e-12      4.25377e-16     7.61125e-06     0.00141752      0.00169359
+9       8.70759e-07     2.75753e-12     5.34995e-16     6.01342e-06     0.00176489      0.00211218
+10      4.65627e-07     1.47456e-12     2.45152e-16     4.77338e-06     0.00193639      0.00231969
+11      5.19771e-07     1.64602e-12     4.54097e-16     4.63343e-06     0.00191298      0.00229362
+12      1.01248e-06     3.20632e-12     1.04975e-15     5.5964e-06      0.00169796      0.00203792
+13      1.74674e-06     5.53161e-12     5.84166e-16     7.0108e-06      0.00131631      0.0015888
+14      2.42657e-06     7.68449e-12     1.18883e-16     8.19813e-06     0.000817211     0.000999064
+15      2.77318e-06     8.78216e-12     1.4382e-16      8.70672e-06     0.000333106     0.000423937
+16      2.63495e-06     8.3444e-12      3.95744e-16     8.42897e-06     0.000528082     0.000630566
+17      2.04801e-06     6.48568e-12     8.09502e-16     7.36538e-06     0.00104725      0.00124796
+18      1.22385e-06     3.8757e-12      7.51739e-16     5.60908e-06     0.001493        0.00178051
+19      4.68298e-07     1.48301e-12     1.321e-16       3.38543e-06     0.00179313      0.00213963
+20      6.35177e-08     2.01149e-13     8.39277e-17     1.46443e-06     0.00191217      0.002283
+21      1.58941e-07     5.03336e-13     1.21993e-16     2.3127e-06      0.00183745      0.00219537
+22      7.13844e-07     2.26061e-12     7.37889e-16     4.60193e-06     0.00157913      0.00188856
+23      1.51391e-06     4.79426e-12     5.66077e-16     6.51598e-06     0.00117251      0.00140395
+24      2.25506e-06     7.14137e-12     8.32866e-16     7.81042e-06     0.00069651      0.000835142
+25      2.66159e-06     8.42876e-12     8.88553e-16     8.35799e-06     0.000448469     0.000548784
+26      2.59217e-06     8.20894e-12     3.46007e-16     8.14303e-06     0.000810418     0.000966341
+27      2.09279e-06     6.62749e-12     7.54434e-16     7.2235e-06      0.00129905      0.00155278
+28      1.37623e-06     4.35826e-12     9.65892e-16     5.78203e-06     0.00170109      0.00203175
+29      7.36929e-07     2.33372e-12     1.21595e-15     4.56729e-06     0.00194895      0.00232521
 30      0       0       0       0       0.00200927      0.00239413