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en:services:application_services:high_performance_computing:turbomole [2021/04/22 15:38]
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-====== Turbomole ====== 
- 
-Turbomole consists of several sub programs, and many of those are available in differently parallelized versions. The following script uses dscf as an example and is meant as a template for MPI parallelized executables:​ 
- 
-<​code>​ 
-#!/bin/ksh 
-#SBATCH -p medium 
-#SBATCH -n 40 
-#SBATCH -t 10:00 
- 
-module purge 
-module load TURBOMOLE/​7.1.1 
- 
-#​NUMBER_OF_NODES=`echo ${LSB_HOSTS} | wc -w` 
-NUMBER_OF_NODES=${SLURM_JOB_NUM_NODES} 
- 
-if (( $NUMBER_OF_NODES > 1 )); then 
-    export PARA_ARCH=MPI 
-    export PATH=$TURBODIR/​mpirun_scripts/​`sysname`/​PMPI/​bin:​$TURBODIR/​bin/​`sysname`:​$PATH 
-fi 
- 
-if [ "​$PARA_ARCH"​ = "​MPI"​ ]; then 
-    pam -g 2 `which mpirun` -lsb_hosts `which dscf_mpi` 
-else 
-    `which dscf` 
-fi </​code>​ 
-\\ 
-It runs the MPI version of dscf in queue mpi using 40 processors for 10 minutes. Save it, for example as myjob.job, and submit it with: 
- 
-<​code>​ 
-sbatch myjob.job</​code>​ 
-\\ 
-In order to use the interactive setup tools for Turbomole you need to load the corresponding module in your session: 
- 
-<​code>​ 
-module load TURBOMOLE/​7.1.1 
-</​code>​ 
-\\ 
-[[Kategorie:​ Scientific Computing]]