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| TURBOMOLE is a computational chemistry program that implements various quantum chemistry methods (ab initio methods). It was initially developed at the University of Karlsruhe. |
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The vendor also provides a list of utilities.
Prerequisites
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
| Version | Installation Path | modulefile | compiler | comment |
|---|---|---|---|---|
| 7.3 | /sw/chem/turbomole/7.3/skl | turbomole/7.3 | ||
| 7.6 | /sw/chem/turbomole/7.6/skl | turbomole/7.6 | ||
| 2022 | /sw/chem/turbomole/tmolex2022/skl | turbomole/tmolex2022 | TmoleX GUI, includes Turbomole 7.6 CLI |
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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
Job Script Examples
Note that some calculation run only in a certain execution mode, please consult the manual. Here all execution modes are listed.
1. MPI . Serial version. The calculations run serial and run only on one node.
| Codeblock | ||||
|---|---|---|---|---|
| ||||
#!/bin/bash
#SBATCH -t 12:00:00
#SBATCH -p standard96
#SBATCH -N 1
#SBATCH --mem-per-cpu=2G
module load turbomole/7.6
jobex -ri -c 300 > result.out |
2. SMP Version, it can only run on one node. Use one node and use all CPUs:
| Codeblock | ||||
|---|---|---|---|---|
| ||||
#!/bin/bash
#SBATCH -t 12:00:00
#SBATCH -p standard96
#SBATCH -N 1
#SBATCH --cpus-per-task=96
export PARA_ARCH=SMP
module load turbomole/7.6
export PARNODES=$SLURM_CPUS_PER_TASK
jobex -ri -c 300 > result.out |
3. MPI version. The MPI binaries have a _mpi suffix. To use the same binary names as the SMP version, the path will be extended to TURBODIR/mpirun_scripts/. This directory symlinks the binaries to the _mpi binaries. Here we run it on 7 nodes with all 96 cores:
| Codeblock | ||||
|---|---|---|---|---|
| ||||
#!/bin/bash
#SBATCH -t 12:00:00
#SBATCH -p standard96
#SBATCH -N 7
#SBATCH --tasks-per-node 96
export SLURM_CPU_BIND=none
export PARA_ARCH=MPI
module load turbomole/7.6
export PATH=$TURBODIR/mpirun_scripts/`sysname`/IMPI/bin:$TURBODIR/bin/`sysname`:$PATH
export PARNODES=${SLURM_NTASKS}
jobex -ri -c 300 > result.out |
24. Open MP Version, here we need to set the OMP_NUM_THREADS variable. Again it uses 7 nodes with 96 cores. We use the standard binaries with Open MP, do not use the mpi binaries. If OMP_NUM_THREADS is set, then it uses the Open MP version.
| Codeblock | ||||
|---|---|---|---|---|
| ||||
#!/bin/bash
#SBATCH -t 12:00:00
#SBATCH -p standard96
#SBATCH -N 7
#SBATCH --tasks-per-node 96
export SLURM_CPU_BIND=none
export PARA_ARCH=MPI
module load turbomole/7.6
export PARNODES=${SLURM_NTASKS}
export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK}
jobex -ri -c 300 > result.out |
3. SMP Version, it can only run on one node. Use one node and use all CPUs:
| Codeblock | ||||
|---|---|---|---|---|
| ||||
#!/bin/bash
#SBATCH -t 12:00:00
#SBATCH -p standard96
#SBATCH -N 1
#SBATCH --cpus-per-task=96
export PARA_ARCH=SMP
module load turbomole/7.6
export PARNODES=$SLURM_CPUS_PER_TASK
jobex -ri -c 300 > result.out |
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