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diff test-data/check_info_energy.txt @ 15:4a303225d447 draft

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planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 8660ff51cd1a65b04f862562957592fe152fc81d
author chemteam
date Tue, 12 Jul 2022 12:45:39 +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 12:45:39 2022 +0000
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+                 :-) 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)
+