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faq [2015/03/20 23:54]
admin [How do I submit a Gaussian job?]
faq [2015/03/27 14:05] (current)
trombach
Line 65: Line 65:
 ====== III. INTEL Composer XE ====== ====== III. INTEL Composer XE ======
  
 +--------------------------------------
  
 +====== IV. VASP ======
  
 +--------------------------------------
 +
 +====== 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!
faq.1426848881.txt.gz ยท Last modified: 2015/03/20 23:54 by admin