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
date Tue, 12 Jul 2022 12:47:30 +0000
parents
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comparison
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14:25b8272872c8 15:4f371a6a30d4
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
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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
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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
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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