Turbomole
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