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Only members of the tmol user group can use the TURBOMOLE software. To have their user ID included in this group, users can send a message to their consultant or to HLRN support.

Modules

/sw/chem/turbomole/7.3/skl

/sw/chem/turbomole/7.6/skl

/sw/chem/turbomole/tmolex2022/skl

Usage

Load the necessary modulefiles. Turbmole has two execution modes. By default it used the SMP version (single node), but it an also run as MPI on multiple nodes on the cluster. To run the MPI version, the variable PARA_ARCH needs to be set to MPI. If it is empty, does not exist or set to SMP, it uses the SMP version.

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export PARA_ARCH=MPI
module load turbomole/7.6

TmoleX GUI

TmoleX is a GUI for TURBOMOLE which allows to build a workflow. Also it aids in building of the initial structure and the visualisation of results. 

To run the TmoleX GUI you must connect with X11 forwarding (ssh -Y ...).

module load turbomole/tmolex2022
TmoleX22

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#!/bin/bash
#SBATCH -t 12:00:00
#SBATCH -p standard96
#SBATCH -N 7
#SBATCH --tasks-per-node =96

export SLURM_CPU_BIND=none  
export PARA_ARCH=MPI
module load turbomole/7.6
 
export PATH=$TURBODIR/mpirun_scripts/`sysname`/IMPI/bin:$TURBODIR/bin/`sysname`:$PATH
export PARNODES=${SLURM_NTASKS}

jobex -ri -c 300 > result.out

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#!/bin/bash
#SBATCH -t 12:00:00
#SBATCH -p standard96
#SBATCH -N 7
#SBATCH --tasks-per-node =96

export SLURM_CPU_BIND=none  
export PARA_ARCH=MPI
module load turbomole/7.6

export PARNODES=${SLURM_NTASKS}
export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK}

jobex -ri -c 300 > result.out

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