Mercurial > repos > chemteam > gmx_rg
view test-data/check_info_energy.txt @ 5:2b19cec3cca9 draft default tip
planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 4bffc6aa89cd0e6d6435a6e571b3836eaab076f1
author | chemteam |
---|---|
date | Mon, 24 Oct 2022 22:26:54 +0000 |
parents | 018628703771 |
children |
line wrap: on
line source
:-) GROMACS - gmx check, 2022-conda_forge (-: Executable: /usr/local/bin.AVX2_256/gmx Data prefix: /usr/local Working dir: /tmp/tmpgswi37e1/job_working_directory/000/7/working Command line: gmx check -e ./ener.edr Checking energy file ./ener.edr Opened ./ener.edr as single precision energy file 31 groups in energy file Reading energy frame 0 time 0.000 frame: 0 (index 0), t: 0.000 Reading energy frame 1 time 1.000 Reading energy frame 2 time 2.000 Reading energy frame 3 time 3.000 Reading energy frame 4 time 4.000 Reading energy frame 5 time 5.000 Reading energy frame 6 time 7.000 Timesteps at t=5 don't match (1, 2) Reading energy frame 7 time 8.000 Timesteps at t=7 don't match (2, 1) Reading energy frame 8 time 10.000 Timesteps at t=8 don't match (1, 2) Reading energy frame 9 time 12.000 Reading energy frame 10 time 14.000 Reading energy frame 11 time 15.000 Timesteps at t=14 don't match (2, 1) Reading energy frame 12 time 17.000 Timesteps at t=15 don't match (1, 2) Reading energy frame 13 time 18.000 Timesteps at t=17 don't match (2, 1) Reading energy frame 14 time 20.000 Timesteps at t=18 don't match (1, 2) Reading energy frame 15 time 21.000 Timesteps at t=20 don't match (2, 1) Reading energy frame 16 time 22.000 Reading energy frame 17 time 23.000 Reading energy frame 18 time 25.000 Timesteps at t=23 don't match (1, 2) Reading energy frame 19 time 26.000 Timesteps at t=25 don't match (2, 1) Reading energy frame 20 time 27.000 Timesteps at t=28 don't match (1, 2) Timesteps at t=30 don't match (2, 1) Timesteps at t=31 don't match (1, 2) Last energy frame read 24 time 33.000 Found 25 frames. 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)