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faq [2015/03/26 09:07] admin [III. INTEL Composer XE] |
faq [2015/03/27 14:05] (current) trombach |
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+ | |||
+ | ====== V. 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! |