abacus4

Version 6.0.2 of Turbomole is installed.

The documentation is available in pdf- and html-formats in the directory /opt/turbomole/6.0.2/TURBOMOLE/DOC/

The following should be used as the basis for a start script:

#!/usr/bin/sh
#########################################################################
#@ class           = short
#@ job_type        = parallel
#@ environment     = COPY_ALL
#@ output = /work/$(user)/MY_LOG_DIR/T/ll$(jobid).stout
#@ error = /work/$(user)/MY_LOG_DIR/T/ll$(jobid).sterr
#@ resources       = ConsumableCpus(1) ConsumableMemory(2000)
#@ tasks_per_node  = 3
#@ queue
#########################################################################

######## set path to binaries and scripts
#export TURBODIR=/scratch/turbomol/TURBOMOLE
export TURBODIR=/opt/turbomole/6.0.2/TURBOMOLE
export PATH=$TURBODIR/scripts:$PATH
export PARA_ARCH=MPI
export PATH=$TURBODIR/bin/`sysname`/:$PATH
export PARNODES=2

######## Your own input data in /work/$USER
cd MY_PROJECT/SUB_PROJECT

######## prepare dirs
STARTDIR=`pwd`
mkdir /scratch/$USER/$LOADL_JOB_NAME
export TURBOTMPDIR=/scratch/$USER/$LOADL_JOB_NAME
cpc /scratch/$USER/$LOADL_JOB_NAME
cd /scratch/$USER/$LOADL_JOB_NAME

######## here goes your command
dscf > $STARTDIR/dscf.out

######## now stuff is copied back
cp -r ./ $STARTDIR