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Quantum Espresso batch file.

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Quantum Espresso batch file.
quantum espresso batch
Answer
12/17/13 2:53 AM
Dear users:

I am now using Gordon to do my calculations. I successfully compiled QE on it and could run jobs with command "mpirun PATH/pw.x -np 1 -in file.in > file.out".

However, I cannot run the jobs through batch script and I do not know why. Could anyone please help me out here?

The error is:
error while loading shared libraries: libfftw3.so.3: cannot open shared object file: No such file or directory

I tried to locate libfftw3.so.3 but could not find anything. And other libfftw3 files are in MVAPICH2 library which I did not use at all.

My batch file:

#!/bin/bash
#PBS -q normal
#PBS -l nodes=1:ppn=2:native
#PBS -l walltime=48:00:00
#PBS -N TEST
#PBS -o qe.mpi.log
#PBS -e qe.mpi.err
#PBS -A XXXXX
#PBS -M XXX@XXX.XXX
#PBS -m abe
#PBS -V
######################################################

module load mpich2_ib

/bin/mkdir -p /oasis/scratch/$USER/temp_project/${PBS_O_WORKDIR##*$USER/}
/bin/cp -prL $PBS_O_WORKDIR/* /oasis/scratch/$USER/temp_project/${PBS_O_WORKDIR##*$USER/}/.
cd /oasis/scratch/$USER/temp_project/${PBS_O_WORKDIR##*$USER/}

mpirun PATH/pw.x -np 1 -in file.in > file.out
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