Mercurial > repos > chemteam > gmx_sim
comparison test-data/check_info_traj.txt @ 20:4c4f1761d31f 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 12:50:04 +0000 |
| parents | |
| children |
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| 19:b7cebf442209 | 20:4c4f1761d31f |
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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/000/2/working | |
| 6 Command line: | |
| 7 gmx check -f ./traj.xtc | |
| 8 | |
| 9 | |
| 10 Reading frame 0 time 0.000 | |
| 11 # Atoms 94 | |
| 12 Precision 0.001 (nm) | |
| 13 | |
| 14 Reading frame 1 time 0.100 | |
| 15 Reading frame 2 time 0.200 | |
| 16 Reading frame 3 time 0.300 | |
| 17 Reading frame 4 time 0.400 | |
| 18 Reading frame 5 time 0.500 | |
| 19 Reading frame 6 time 0.600 | |
| 20 Reading frame 7 time 0.700 | |
| 21 Reading frame 8 time 0.800 | |
| 22 Reading frame 9 time 0.900 | |
| 23 Reading frame 10 time 1.000 | |
| 24 Last frame 10 time 1.000 | |
| 25 | |
| 26 | |
| 27 Item #frames Timestep (ps) | |
| 28 Step 11 0.1 | |
| 29 Time 11 0.1 | |
| 30 Lambda 0 | |
| 31 Coords 11 0.1 | |
| 32 Velocities 0 | |
| 33 Forces 0 | |
| 34 Box 11 0.1 | |
| 35 | |
| 36 GROMACS reminds you: "Right Between the Eyes" (F. Zappa) | |
| 37 | |
| 38 Checking file ./traj.xtc |