Differences

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--- faq [2015/03/26 09:07]
admin [III. INTEL Composer XE]
+++ faq [2015/03/27 14:04]
trombach
@@ Line 70: / Line 70: @@
 --------------------------------------
+====== Orca ======
+Orca is distributed as binary files only. A sample script could look like this
+<code bash>
+  #!/bin/bash
+  #SBATCH --job-name=Au12Ih
+  #SBATCH -t 999:00:00
+  #SBATCH -N 1
+  #SBATCH -n 4
+  #SBATCH --mem=2G
+  #SBATCH --mail-type=END
+  #SBATCH --mail-type=FAIL
+  #SBATCH -o path-to-error-file/orca-%j
+  #SBATCH --mail-user=you@massey.ac.nz
+  #SBATCH -p sgi
+  echo This job was submitted from the computer:
+  echo $SLURM_SUBMIT_HOST
+  echo and the directory:
+  echo $SLURM_SUBMIT_DIR
+  echo
+  echo It is running on the compute node:
+  echo $SLURM_CLUSTER_NAME
+  echo
+  module load intel/compiler/64/15.0/2015.1.133
+  module load openmpi/gcc/64/1.8.1
+  cd $SLURM_SUBMIT_DIR
+  echo Current directory:
+  pwd
+  echo
+  echo "---- The Job is executed at "Fri Mar 27 13:36:01 NZDT 2015" on "simurg" ----"
+  /cm/shared/apps/orca/orca /home/trombach/test-simurg/Au12/Au12Ih.in > /home/trombach/test-simurg/Au12/Au12Ih.out
+  echo "---- The Job has finished at "Fri Mar 27 13:36:01 NZDT 2015" ----"
+</code>
+Please note, that if you want run a parallel MPI job, you need to call the binary with its absolute path!