Merge pull request #41 from stigrj/turbomole

Small fix in TURBOMOLE script
uit-no · May 22, 2018 · bff29cd · bff29cd
2 parents e048553 + 172ef85
commit bff29cd
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diff --git a/applications/chemistry/TURBOMOLE/TURBOMOLE.rst b/applications/chemistry/TURBOMOLE/TURBOMOLE.rst
@@ -88,7 +88,7 @@ set in the run script
 .. code-block:: bash
 
     export TURBOTMPDIR=/global/work/${USER}/${SLURM_JOBID}
-    export PARNODES=${SLURM_NNODES}
+    export PARNODES=${SLURM_NTASKS}
     export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK}
 
 See the TURBOMOLE example for more details.

diff --git a/applications/chemistry/files/job_turbo.sh b/applications/chemistry/files/job_turbo.sh
@@ -29,7 +29,7 @@ cd $workdir
 cp $submitdir/* $workdir
 
 # set parallel environment
-export PARNODES=${SLURM_NNODES}
+export PARNODES=${SLURM_NTASKS}
 export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK}
 
 # run jobex calculation