source: tests/integration/MolecularDynamics/post/water.ekin@ 1ca493a

Candidate_v1.7.0 stable
Last change on this file since 1ca493a was 4fc0ea, checked in by Frederik Heber <frederik.heber@…>, 8 years ago

TESTFIX: Changes to various regression and Python tests because of modified output precision.

  • basically needed to change all .data files diff'ed against in tests.
  • TESTS: Removed XFAIL from all tests marked earlier as such.
  • TESTS: for the MolecularDynamics integration tests the ekin files have slightly changed but only in the last digits (typical relative error of 1e-5 at most).
  • Property mode set to 100644
File size: 688 bytes
RevLine 
[0aae02]1# Step Temperature [K] Temperature [a.u.]
20 0 0
[4fc0ea]31 58.4772 0.000185187
42 460.379 0.00145794
[0aae02]53 981.739 0.00310899
64 1299.18 0.00411426
[4fc0ea]75 1266.57 0.004011
86 946.919 0.00299872
97 518.562 0.00164219
108 170.207 0.000539013
[0aae02]119 35.1933 0.000111451
[4fc0ea]1210 162.27 0.000513879
1311 507.542 0.00160729
1412 940.707 0.00297904
1513 1272.31 0.00402916
[0aae02]1614 1318.27 0.00417471
[4fc0ea]1715 1006.99 0.00318896
1816 479.95 0.00151991
[0aae02]1917 65.9985 0.000209005
2018 58.5834 0.000185523
2119 461.338 0.00146097
[4fc0ea]2220 984.812 0.00311872
2321 1298.47 0.00411202
2422 1256.9 0.00398037
2523 929.163 0.00294249
2624 498.929 0.00158002
[0aae02]2725 156.409 0.000495318
2826 32.7667 0.000103766
[4fc0ea]2927 172.319 0.000545702
[0aae02]3028 526.098 0.00166605
[4fc0ea]3129 959.914 0.00303987
[0aae02]3230 0 0
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