Mercurial > repos > agpetit > gmx_check

diff test-data/check_info_structure.txt @ 2:8ee4590690e5 draft default tip

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"planemo upload for repository https://github.com/mesocentre-clermont-auvergne/aubi_piaf commit 11dcfa0a6d5fbff9bc654a8a1ad14d79dbd22fdb"
author agpetit
date Thu, 21 Jul 2022 14:46:22 +0000
parents abafe01a9fc2
children
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--- a/test-data/check_info_structure.txt	Wed May 25 12:42:00 2022 +0000
+++ b/test-data/check_info_structure.txt	Thu Jul 21 14:46:22 2022 +0000
@@ -1,12 +1,12 @@
                  :-) GROMACS - gmx check, 2022-conda_forge (-:
 
-Executable:   /home/aepetit/miniconda3/envs/__gromacs@2022/bin.AVX2_256/gmx
-Data prefix:  /home/aepetit/miniconda3/envs/__gromacs@2022
-Working dir:  /tmp/tmpr7sz9n9j/job_working_directory/000/21/working
+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 -c ./0.minim.gro -vdwfac 0.8 -bonlo 0.4 -bonhi 0.7
+  gmx check -c ./struc.gro -vdwfac 0.8 -bonlo 0.4 -bonhi 0.7
 
-Checking coordinate file ./0.minim.gro
+Checking coordinate file ./struc.gro
 94 atoms in file
 coordinates found
 box         found
@@ -477,3 +477,4 @@
 
 
 GROMACS reminds you: "The only greatness for man is immortality." (James Dean)
+