Tmole.sub

Go back to TURBOMOLE

This script is an example of sending a RI-DFT optimization job (RI-DFT will be the standard usage, as it's much faster than normal DFT), with 8 processors on the older quad-core nodes (the P4-quads with 4GB of ram). Turbomole will thus run on 2 nodes with 4 processors each.

#!/bin/bash
#$ -cwd
#$ -pe cq4m4_mpi 8
#$ -R y
#$ -masterq cq4m4.q

#Setup Turbomole environment

export PARNODES=8
export PARA_ARCH=MPI
export HOSTS_FILE=$TMPDIR/machines 

export TURBODIR=/opt/COSMOlogic/TURBOMOLE_6.1
export TURBOTMPDIR=/scratch/
export PATH=$TURBODIR/scripts:$PATH
export PATH=$TURBODIR/bin/`sysname`:$PATH 

# Run Calculation

jobex -ri -c 100 > jobex.out