TURBOMOLE

Overview

TURBOMOLE is an ab initio quantum chemistry simulation package for ground and excited state electronic structure calculations. In addition to Hartree Fock and DFT, a number of second order approximations are available, including MP2 and coupled cluster.

The developers claim TURBOMOLE to be one of the fastest and most stable codes available for standard quantum chemistry applications. To this end, development is primarily focused on the provision of a fast and stable code to treat molecules of industrial relevance within reasonable time and memory constraints.

Versions 7.6, 7.5 and 7.3 are currently installed on CSF4.

Restrictions on use

The license agreement, a copy of which is available in

/opt/software/RI/non-eb/apps/binapps/turbomole/TURBOMOLE_license_2015.pdf

must be strictly adhered to by users. Important points to note are:

Who may use TURBOMOLE?

The software is only available to users from EPS and they must be a member of Staff or a Student of the University of Manchester or visiting scientists who are collaborating with a member of Staff and who have been given an official University of Manchester IT username.

Users are reminded that they must not share their password with anyone, or allow anyone else to utilise their account.

Access to the software cannot be granted to users whose primary location is not the main University campus.

What may TURBOMOLE be used for?

The software may be used for academic research and educational purposes only.

No commercial work must be undertaken using the software.

Further details are available in clause 3 of the license.

What may TURBOMOLE not be used for?

TUBOMOLE may not be used for any commercial work or calculations for third parties. See clause 3 of the license agreement for further detail of how this is defined.

You must not:

• Copy or distribute the software,
• decompile, disassemble, or reverse engineer the software,
• share the data generated with the software with third parties for purposes other than academic research or publication in a scientific journal,
• use the data generated in a patent application,

Further details are available in clause 3 of the license.

How should the program be cited?

Data generated may be published in scientific journals and presentations. You must correctly cite the software using this format:

“TURBOMOLE , TURBOMOLE GmbH, Karlsruhe, , http://www.turbomole.com”
All COSMOxxx products should be cited clearly by name and version number.

See clause 5 of the license agreement and the TURBOMOLE manual/website for further guidance.

Getting access to the software

Anyone wishing to use TURBOMOLE must request access to the turbomole unix group via our HPC form.

Set up procedure

One of the following modulefiles must be loaded, depending on whether you wish to run a single core (serial), shared memory (smp), or multi-node (mpi) job:

turbomole/7.6-mpi
turbomole/7.6-serial
turbomole/7.6-smp

turbomole/7.5-mpi
turbomole/7.5-serial
turbomole/7.5-smp

turbomole/7.3-mpi
turbomole/7.3-serial
turbomole/7.3-smp

Running the application

Please do not run turbomole on the login nodes: All work must be submitted to the batch system.

Many of the environment settings needed for the different job types are set by default in the relevant modulefile, so you do not need to set everything specified in the turbomole manual. The examples below contain all the key information for running a job.

All of the input files required for your job must be located in the directory from which you submit your job. Turbomole input should be in a file named control.

Serial batch job submission

The following batch script will setup a serial job. Simply replace TURBOMOLE_COMMAND with the turbomole code that you wish to run, e.g. dscf.

#!/bin/bash --login
#SBATCH -J my_turbomole_job  # optional job name 
#SBATCH -o %x_%j.stdout      # optionally rename stdout file
#SBATCH -e %x_%j.stderr      # optionally rename stderr file

# Load your required version
module load turbomole/7.5-serial

TURBOMOLE_COMMAND

To submit the job, enter sbatch jobscript, where jobscript is the name of your batch script.

Single node jobs, 2-40 cores

The following script sets up a 40 core smp job. Again, simply replace TURBOMOLE_COMMAND with the turbmole code that you wish to run, e.g. ridft. Please note that not all turbomole codes offer smp execution, so do consult the manual first. For single node parallel jobs, the smp version will typically be more efficient than the equivalent mpi version, where available. Set PARNODES=$NSLOTS to tell turbomole to spawn the appropriate number of threads.

#!/bin/bash --login
#SBATCH -p multicore
#SBATCH -n 8
#SBATCH -J my_turbomole_job
#SBATCH -o %x_%j.stdout
#SBATCH -e %x_%j.stderr 

# Load your required version
module load turbomole/7.6-smp

export PARNODES=$SLURM_NTASKS

TURBOMOLE_COMMAND

For larger single node jobs, the mpi version might be more efficient:

#!/bin/bash --login
#SBATCH -p multicore
#SBATCH -n 8
#SBATCH -J my_turbomole_job
#SBATCH -o %x_%j.stdout
#SBATCH -e %x_%j.stderr 

# Load your required version
module load turbomole/7.6-mpi

export PARNODES=$SLURM_NTASKS

TURBOMOLE_COMMAND

To submit the job, enter sbatch jobscript, where jobscript is the name of your batch script.

MPI jobs (multiples of 40 cores, minimum 80)

The following script sets up an 80 core job. Again, simply replace TURBOMOLE_COMMAND with the turbmole code that you wish to run, e.g. ricc2. As for smp, not all turbomole codes have mpi versions available, so please consult the manual to find the appropriate version for your job. Set PARNODES=$NSLOTS to tell turbomole to launch the appropriate number of processes. Note that turbomole will launch one extra process, the first being a server that spawns and monitors the worker processes.

#!/bin/bash --login
#SBATCH -p multinode
#SBATCH -n 80
#SBATCH -J my_turbomole_job
#SBATCH -o %x_%j.stdout
#SBATCH -e %x_%j.stderr 

# Load your required version
module load turbomole/7.6-mpi

export PARNODES=$SLURM_NTASKS

TURBOMOLE_COMMAND

To submit the job, enter sbatch jobscript, where jobscript is the name of your batch script.

Further info

Further information can be found on the TURBOMOLE or COSMOlogic websites including Turbomole news, FAQs, the latest basis sets, documentation, and tutorials. There is also a user mailing list to announce news, bugs and fixes, and a TURBOMOLE User Forum.

Updates

None at present.