[CP2K-user] CP2K Parallelisation with psmp exe.file

[lizzy bai]

Dear CP2K developers and Users

I try to run the cp2k job using multiple nodes with psmp exe. file. 
The job can not run although it can be submited to the multiple nodes.(The 
job script file as below)
It can be run if I only use one node with multiple cores.
Does anyone who knows what's going on here? 

Thank you very much for any suggestion.

#!/bin/bash
# pe request
#$ -pe mpi_20 40

# our Job name 
#$ -N aimd-md

#$ -S /bin/bash
#$ -q all.q at marge02,all.q at marge08
#$ -V
#$ -cwd

# needs in 
#   $NSLOTS          
#       the number of tasks to be used
#   $TMPDIR/machines 
#       a valid machiche file to be passed to mpirun 
#   enables $TMPDIR/rsh to catch rsh calls if available

echo "Got $NSLOTS slots."
cat $TMPDIR/machines

 MPI_HOME=/xxx/compilers_and_libraries_2019.1.144/linux/mpi/intel64
 MPI_EXEC=$MPI_HOME/bin/mpirun
 PROG=/xxx/cp2k-6.1/exe/Linux-x86-64-intel/*cp2k.psmp*

 cd $SGE_O_WORKDIR

 $MPI_EXEC -machinefile $TMPDIR/machines -n $NSLOTS $PROG -in xxx.inp


Best Wishes

Liyi
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