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

Modules are available with the -smp and -mpi suffixes. Both variants load the same TURBOMOLE installation but additionally configure the appropriate environment variables for shared-memory (-smp) or MPI (-mpi) parallel execution.

These module variants automatically adjust the required environment variable settings.The example job scripts below illustrate the recommended usage and indicate which environment variables are managed automatically by the module and should not be modified.

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]