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en:services:application_services:high_performance_computing:software:turbomole [2021/04/22 15:37] (current)
mboden created
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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/bash
 +#SBATCH -p medium
 +#SBATCH -n 40
 +#SBATCH -t 10:00
 +
 +module purge
 +module load turbomole
 +
 +if (( ${SLURM_JOB_NUM_NODES} > 1 )); then
 +    export PARA_ARCH=MPI
 +    export PATH=$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 the medium partition 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
 +</​code>​