Mercurial > repos > chemteam > gmx_restraints
comparison test-data/check_info_energy.txt @ 15:4f371a6a30d4 draft
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
author | chemteam |
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date | Tue, 12 Jul 2022 12:47:30 +0000 |
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14:25b8272872c8 | 15:4f371a6a30d4 |
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1 :-) GROMACS - gmx check, 2022-conda_forge (-: | |
2 | |
3 Executable: /usr/local/bin.AVX2_256/gmx | |
4 Data prefix: /usr/local | |
5 Working dir: /tmp/tmpgswi37e1/job_working_directory/000/7/working | |
6 Command line: | |
7 gmx check -e ./ener.edr | |
8 | |
9 Checking energy file ./ener.edr | |
10 | |
11 Opened ./ener.edr as single precision energy file | |
12 31 groups in energy file | |
13 Reading energy frame 0 time 0.000 | |
14 frame: 0 (index 0), t: 0.000 | |
15 | |
16 Reading energy frame 1 time 1.000 | |
17 Reading energy frame 2 time 2.000 | |
18 Reading energy frame 3 time 3.000 | |
19 Reading energy frame 4 time 4.000 | |
20 Reading energy frame 5 time 5.000 | |
21 Reading energy frame 6 time 7.000 | |
22 Timesteps at t=5 don't match (1, 2) | |
23 | |
24 Reading energy frame 7 time 8.000 | |
25 Timesteps at t=7 don't match (2, 1) | |
26 | |
27 Reading energy frame 8 time 10.000 | |
28 Timesteps at t=8 don't match (1, 2) | |
29 | |
30 Reading energy frame 9 time 12.000 | |
31 Reading energy frame 10 time 14.000 | |
32 Reading energy frame 11 time 15.000 | |
33 Timesteps at t=14 don't match (2, 1) | |
34 | |
35 Reading energy frame 12 time 17.000 | |
36 Timesteps at t=15 don't match (1, 2) | |
37 | |
38 Reading energy frame 13 time 18.000 | |
39 Timesteps at t=17 don't match (2, 1) | |
40 | |
41 Reading energy frame 14 time 20.000 | |
42 Timesteps at t=18 don't match (1, 2) | |
43 | |
44 Reading energy frame 15 time 21.000 | |
45 Timesteps at t=20 don't match (2, 1) | |
46 | |
47 Reading energy frame 16 time 22.000 | |
48 Reading energy frame 17 time 23.000 | |
49 Reading energy frame 18 time 25.000 | |
50 Timesteps at t=23 don't match (1, 2) | |
51 | |
52 Reading energy frame 19 time 26.000 | |
53 Timesteps at t=25 don't match (2, 1) | |
54 | |
55 Reading energy frame 20 time 27.000 | |
56 Timesteps at t=28 don't match (1, 2) | |
57 | |
58 Timesteps at t=30 don't match (2, 1) | |
59 | |
60 Timesteps at t=31 don't match (1, 2) | |
61 | |
62 Last energy frame read 24 time 33.000 | |
63 | |
64 Found 25 frames. | |
65 | |
66 GROMACS reminds you: "The Lord of the Rings can be confusing to follow because many of the bad minions look and sound familiar; that's why Tolkien gave them each an ORCid." (Caroline Bartman) | |
67 |