JUSTUS2/Software/Turbomole
| Name | ||
|---|---|---|
| module load | chem/turbomole | |
| Availability | bwUniCluster | |
| License | commerical | |
| Citing | ||
| Links | Homepage; Documentation | |
| Graphical Interface | No (Yes, for generating input) | |
Description
Turbomole is a general purpose quantum chemistry software package for ab initio electronic structure calculations.
Versions and Availability
A current list of the versions available on the bwUniCluster and bwForClusters can be obtained from the Cluster Information System: CIS Information on Turbomole
On the command line interface of any bwHPC cluster, a list of the available i versions using
$ module avail chem/turbomole
Usage
Loading the module
You can load the default version of Turbomole with the command
$ module load chem/turbomole
The Module Turbomole does not depend on any other Module. Moreover, Turbomole provides its own libraries regarding OpenMP, MPI and Global Array based usage. If you wish to load a specific (older) version, you can do so using e.g.
$ module load chem/turbomole/6.5
to load the version 6.5
Program Binaries
Disk Usage
By default, scratch files of Turbomole binaries are placed in the directory of Turbmole binary execution. Please do not run your Turbomole calculations in your $HOME or $WORD directory.
Examples
You can copy a simple MOAB example to your home directory and run it, using:
$ mkdir -vp ~/Turbomole-example/ $ cd ~/Turbomole-examples/ $ cp -r $TURBOMOLE_EXA_DIR/* ~/Turbmole-example/ $ msub bwUniCluster_turbomole_single-node_example.sh
The job example script bwUniCluster_turbomole_single-node_example.sh will be submitted to the quueing system. Once started on a compute node, all calculations will be done under an unique directory on the local filesystem of that particular compute node.
Version-Specific Information
For specific information about version X, see the information available via the module system with the command
$ module help chem/turbomole/X