comparison test-data/check_info_traj.txt @ 3:1f98845f4df4 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 12:51:18 +0000
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2:42dfec375136 3:1f98845f4df4
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