TURBOMOLE is an ab initio computational chemistry program that implements various quantum chemistry methods.

Table of Contents

1. How to access the software
2. Example batch scripts

How to access the software

There are multiple versions of TURBOMOLE installed, in serial, SMP and MPI parallelised flavours. They are distinguished by a suffix to the version. For instance version 7.8.1, 7.8.1-smp and 7.8.1-mpi respectively.

TURBOMOLE can be loaded directly:

module load TURBOMOLE

Available TURBOMOLE versions can be listed with module spider TURBOMOLE. Specifying a version will list the needed modules: module spider TURBOMOLE/7.8.1

The smp and mpi variants load basically the same TURBOMOLE installation but set some environment variables as described in [2] and [3], respectively. These modules are also prepared to interact with our Slurm batch system (inherit some values for environment variables), you are kindly requested to NOT set/owerwrite these environment variables but follow the example scripts below.

1. http://www.cosmologic-services.de/downloads/TM72-documentation/DOKse9.html
2. http://www.cosmologic-services.de/downloads/TM72-documentation/DOKse9.html#x16-330003.2.2
3. http://www.cosmologic-services.de/downloads/TM72-documentation/DOKse9.html#x16-240003.2.1

Example batch scripts

Serial job

#!/usr/bin/zsh

### Job name
#SBATCH --job-name=TURBOMOLE_SERIAL

### File / path where the output will be written, the %J is the job id
#SBATCH --output=TURBOMOLE_SERIAL.%J

### Request the time you need for execution. The full format is D-HH:MM:SS
### You must at least specify minutes or days and hours and may add or
### leave out any other parameters
#SBATCH --time=80

### Change to the work directory, if needed
#cd "$HOME/workdirectory"

### load modules and execute
module load TURBOMOLE

### start non-interactive batch job
jobex [inputfile]

Shared memory parallelised (SMP) job

#!/usr/bin/zsh

### Job name
#SBATCH --job-name=TURBOMOLE_SMP

### File / path where the output will be written, the %J is the job id
#SBATCH --output=%J.TURBOMOLE_SMP

# ask for eight cores
#SBATCH --cpus-per-task=8

### load modules and execute
module load TURBOMOLE/7.8.1-smp

### Do NOT set/tweak environment variables PARNODES, HOSTS_FILE, TURBOMOLE_SYSNAME, PARA_ARCH !!!
### start non-interactive batch job
#jobex [inputfile]

Distrubuted memory parallelised (MPI) job

#!/usr/bin/zsh

### Job name
#SBATCH --job-name=TURBOMOLE_MPI

### File / path where the output will be written, the %J is the job id
#SBATCH --output=%J.TURBOMOLE_MPI

# ask for eight MPI ranks
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=8

### load modules and execute
module load TURBOMOLE/7.8.1-mpi

### Do NOT set/tweak environment variables PARNODES, HOSTS_FILE, TURBOMOLE_SYSNAME, PARA_ARCH !!!
### start non-interactive batch job
#jobex [inputfile]