Mercurial > repos > chemteam > gmx_sim

diff sim.xml @ 11:807aa4c9293d draft

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"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit ab7232ec03a3361f808f5a0be0828e0f7fbd376d"
author chemteam
date Mon, 23 Nov 2020 10:48:28 +0000
parents f197e34c33a9
children 73008ef1f487
line wrap: on
line diff
--- a/sim.xml	Tue Oct 20 10:39:26 2020 +0000
+++ b/sim.xml	Mon Nov 23 10:48:28 2020 +0000
@@ -43,15 +43,15 @@
             -p ./top_input.top 
             -o outp.tpr &>> verbose.txt &&
 
-
-        gmx mdrun
-            -nt "\${GALAXY_SLOTS:-4}"
-            ## GPU
-            #if "\${GROMACS_GPU:-0}" == 1:
+        #if "\${GPU_AVAILABLE:-0}" == 1:
+            gmx_gpu mdrun
                 -ntmpi 1
                 -nb gpu
                 -pme gpu
-            #end if
+        #else:
+            gmx mdrun
+        #end if
+            -nt "\${GALAXY_SLOTS:-4}"
             -deffnm outp &>> verbose.txt
 
         #if $outps.str == 'pdb' or $outps.str == 'both'