Dear Arnim,
Hi. Thank you so much for you valuable comments. I tested them and they worked correctly on serial format. I have still some running problems by using scripts including these keywords. I read your comments in this case on previous topics of TM forum. As I found, I should use “-mfile” option or other possibility for running “numforce” in parallel mode at MPI machine (not SMP). As you mentioned before this job should be submitted in node’s cpu.
(
http://www.turboforum.com/index.php/topic,936.msg2633.html#msg2633). I could not find a complete script for running job (in parallel or non-parallel mode) because I do not have enough knowledge for writing scripts. I tested a lot of script such as the following one but they are not worked. It will be appreciated if you help me which script I should use for solving this problem.
Best Wishes
Zahra
#!/bin/bash
# pe request
#$ -pe mpi_NPROC NPROC
# our Job name
#$ -N INPUT
#$ -S /bin/bash
#$ -q all.q
#$ -V
#$ -cwd
WDIR=/work/${USER}/INPUT.$$
DIR=`pwd`
mkdir -p $WDIR
cp -fr * $WDIR
cd $WDIR
export PARA_ARCH=MPI
export TURBODIR=/opt/TURBOMOLE
export PATH=$PATH:$TURBODIR/bin/x86_64-unknown-linux-gnu_mpi:$TURBODIR/scripts:$TURBODIR/mpirun_scripts
export PARNODES=NPROC
#NumForce -machinefile $TMPDIR/machines -n $NSLOTS > NumForce.out
#NumForce -level cc2 -machinefile $TMPDIR/machines > NumForce.out
NumForce -level cc2 -mfile $TMPDIR/machines > NumForce.out
cp -fr * $DIR
cd $DIR
rm -fr $WDIR
exit