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Problems with running Linux/MPICH2 version of Firefly 8.0.1

Mikhail Pozharov
pozharovmv@info.sgu.ru


Dear colleagues,
I was using Linux/MPICH2 version of Firefly 8.0.0 on our university cluster (OS for our cluster is Fedora Core Linux 13) before recent update, however, after version 8.0.1 came out, I can't use it anymore.
The previous version had a file called "firefly8.mpich2.ex" and I used a following script to run it:

/bin/bash
#PBS -N gamess
#PBS -o /home/pozharovmv/out
#PBS -e /home/pozharovmv/err
#PBS -l walltime=72:00:00
#PBS -q workq
#PBS -l nodes=1:ppn=8
# chmod +x /home/pozharovmv/firefly8/firefly8.mpich2.ex

PROCS=`wc -l < $PBS_NODEFILE`

cat $PBS_NODEFILE > cores.txt

mpiexec -machinefile $PBS_NODEFILE -np $PROCS /home/pozharovmv/firefly8_linux/firefly8.mpich2.ex -f -r -i /home/pozharovmv/5ClSal-6-311G.inp -o /home/pozharovmv/5ClSal-6-311G.out -ex /home/pozharovmv/firefly8_linux/

However, version 8.0.1 does not have firefly8.mpich2.ex, and the method provided at the site (using chmod a+x ./firefly801) did not help.
I am not very accustomed with Linux, so I'm afraid I'm making some obvious mistake.
Can you, please, tell me how should I modify the script properly?

Yours sincerely,
Mikhail Pozharov

P.S. I am sorry for putting script within the message, but I didn't find a way to attach a file.


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