source: tests/integration/MolecularDynamics/post/ethane.ekin

Candidate_v1.6.1
Last change on this file was 4fc0ea, checked in by Frederik Heber <frederik.heber@…>, 7 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: 705 bytes
Line 
1# Step Temperature [K] Temperature [a.u.]
20 0 0
31 1.401 4.43672e-06
42 12.1231 3.83918e-05
53 31.1417 9.86199e-05
64 54.3465 0.000172105
75 77.1936 0.000244458
86 96.0579 0.000304198
97 109.223 0.000345889
108 117.142 0.000370966
119 121.858 0.000385901
1210 125.811 0.000398422
1311 130.531 0.000413369
1412 135.791 0.000430026
1513 139.614 0.000442133
1614 139.133 0.00044061
1715 131.924 0.000417777
1816 117.233 0.000371254
1917 96.5924 0.00030589
2018 73.5771 0.000233005
2119 52.8126 0.000167248
2220 38.6023 0.000122246
2321 33.6441 0.000106545
2422 38.2553 0.000121147
2523 50.3448 0.000159433
2624 66.1376 0.000209446
2725 81.4161 0.00025783
2826 92.8668 0.000294092
2927 99.0622 0.000313712
3028 100.71 0.00031893
3129 100.06 0.000316871
3230 0 0
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