Mercurial > repos > chemteam > gmx_setup
diff 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 |
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date | Tue, 12 Jul 2022 12:46:53 +0000 |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/check_info_energy.txt Tue Jul 12 12:46:53 2022 +0000 @@ -0,0 +1,67 @@ + :-) 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) +