Editing 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