[Wien] Running Parallel Jobs

[jadhikari@clarku.edu]

Hello,
Thank you very much for the previous helps.

We are trying to run a job in a parallel mode for the first time.
But it never runs past the LAPW1 step.
Here is the PBS script-
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#!/bin/sh
#PBS -l nodes=2:ppn=2:myrinet
#PBS -j oe
cd /home/lsmith/rut
rm -f .machines
awk '{print "1:"$1}' $PBS_NODEFILE > .machines
echo "granularity:1" >> .machines
/usr/local/mpich/bin/mpirun -np 4 -machinefile $PBS_NODEFILE
/usr/opt/WIEN2k/run_lapw -p
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Error message-

Missing: program name
 LAPW0 END
 LAPW1 END
 LAPW1 END
 LAPW1 END
 LAPW1 END
 LAPW1 END

Also we got another error as follows-

--Cholesky INFO =           895
 'SECLR4' - POTRF (Scalapack/LAPACK) failed.

Is it the case.in1 error or the script error? We could not figure it out.
The nodes run for 3-4 minutes and then stop running. TESTPARA1 shows this
error.

Regards,
Subin Adhikari