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en:services:application_services:high_performance_computing:software:turbomole [2022/07/29 15:36] – jbierma1en:services:application_services:high_performance_computing:software:turbomole [2023/01/24 09:54] – [Turbomole] jbierma1
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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>
 +
 +This loads the latest version. To load a specific version check which versions are available: 
 +<code>module av turbomole</code>.
 + E.g. to load version 7.6 run 
 +<code>
 +module load turbomole/7.6
 +</code>
 +
 +===== TmoleX =====
 +
 +TmoleX is a GUI for Turbomole. In the past it was separate from Turbomole. Now it is part of Turbomole and available on the cluster. You need to connect with X11 forwarding enabled (connect with ssh -Y ...) or use [[en:services:application_services:high_performance_computing:interactive_queue:x2go|X2Go]]. 
 +
 +To see which versions are available run:
 +<code>module av tmolex</code>
 +\\
 +Now load a specific version, here we load the version 2022:
 +<code>module load tmolex/2022</code>
 +\\
 +For version 2022 (which includes Turbomole 7.6) you need to start the GUI with
 +<code>TmoleX22</code>
 +\\
 +TmoleX offers both the GUI and the command line tools, so you can execute the usual Turbomole commands, too.