Mercurial > repos > chemteam > gmx_setup
comparison test-data/check_info_energy.txt @ 21:ea2287ee360b 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 12:46:53 +0000 |
| parents | |
| children |
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| 20:a66c193fafdb | 21:ea2287ee360b |
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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 |