Materials Studio Is available on the Linux clusters at the CAC as a solver only. Interactive use is not available, thus all inputs and analysis need to be done on a CAEN workstation.

Materials Studio at the CAC supports:

• CASTEP
• DMOL
• Discover

If you know Materials Studio suppots another solver you would like to use contact us at cac-support@umich.edu and we will help add support for those solvers.

To use Materials Studio run:

module load msmodel

This will update your environment for using Materials Studio. A example PBS file for CASTEP follows:

#!/bin/sh
#PBS -N casteprun
#PBS -S /bin/sh
#PBS -l nodes=5:ppn=2,mem=1gb,walltime=100:00:00
#PBS -q route
#PBS -M uniquename@umich.edu
#PBS -m abe
#PBS -V

echo I ran on:
cat $PBS_NODEFILE

#move to inputs
cd ~/input/path/

#run helper script
msinit.sh -a CASTEP input.cell

#run CASTEP
mpirun -f APPFILE -- input
mpirun -f APPFILE -- input_DOS
mpirun -f APPFILE -- input_BandStr

To use DMOL with this in switch the following:

msinit.sh -a DMOL sample.input
mpirun -f APPFILE -- sample

 

Discover in MPI requires some additional options:

msinit.sh -a DISCOVERY sample.input
mpirun -f APPFILE -- sample -mpi

Discover also requires that the forcefield path be aboslute, the current value is printed when the module file is loaded as of version 4.4 the input file needs to be updated to look like:

begin forcefield =/usr/caen/matstudio-4.4/share/Discover/res/compass

 

NOTES

If a run fails make sure that in your mpirun lines that for CASTEP you leave the .cell off the end of the input name and the same for DMOL.

If you wish you can use local file system for CASTEP. For very large runs ware you are using a large amount of space for restart files you may use the local /tmp disk on the nodes. This should improve performance.
Example:

mkdir -p /tmp/$PBS_JOBID

#move to work directory
cd /tmp/$PBS_JOBID

#copyinputs
cp ~/inputs/* /tmp/$PBS_JOBID

#run helper
msinit.sh -a CASTEP input.cell

mpirun -f APPFILE -- input

#copy results back
mkdir -p ~/outputs/
#duplicate for other files needed
cp /tmp/$PBS_JOBID/*.castep ~/outputs/

#cleanup
rm -fr /tmp/$PBS_JOBID

 

If you have any questions contact us at cac-support@umich.edu. Also contact us for help getting currently unsupported Material Studio modules supported.