Firefly and PC GAMESS-related discussion club

 
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Alex Granovsky
gran@classic.chem.msu.su

Note, there are two different mpich2-linked distribution on our server,
the one for older mpich2 installations and the second which is
compatible with the newer ones.

The binary in the RC distributions was compiled to work on the old
installations.

To run Firefly, you should have execute and read permissions
set on the firefly binary. That is: chmod a+rx ./firefly801

Next, check that all references to shared libraries are properly resolved:

 ldd ./firefly801

Hope this helps.

Kind regards,
Alex Granovsky




On Tue Jan 28 '14 9:36pm, Mikhail Pozharov wrote
------------------------------------------------
>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.
>