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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 our support.

Modules

/sw/chem/turbomole/7.3/skl

/sw/chem/turbomole/7.6/skl

/sw/chem/turbomole/tmolex2022/skl

...

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 1 
#SBATCH --mem-per-cpu=2G1.5G

module load turbomole/7.6

jobex -ri -c 300 > result.out

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3. MPI version. The MPI binaries have a _mpi suffix. To use the same binary names as the SMP version, the path will be extended to TURBODIR/mpirun_scripts/. This directory symlinks the binaries to the _mpi binaries. Here we run it on 7 8 nodes with all 96 cores:

#!/bin/bash
#SBATCH -t 12:00:00
#SBATCH -p standard96
#SBATCH -N 78
#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

4. Open MP Version, here we need to set the OMP_NUM_THREADS variable. Again it uses 7 8 nodes with 96 cores. We use the standard binaries with Open MP, do not use the mpi binaries. If OMP_NUM_THREADS is set, then it uses the Open MP version.

#!/bin/bash
#SBATCH -t 12:00:00
#SBATCH -p standard96
#SBATCH -N 78
#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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