Can you help with vasp/5.5.4-omc submission script?

Problems running VASP: crashes, internal errors, "wrong" results.

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nicola_zagni
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Can you help with vasp/5.5.4-omc submission script?

#1 Post by nicola_zagni » Wed Mar 11, 2020 1:45 pm

Can you help with vasp/5.5.4-omc submission script? I tried to submit jobs with same submission script as vasp 5.5.4 but it doesn't work and it sends me the error message:
Primary job terminated normally, but 1 process returned a non-zero exit code.. Per user-direction, the job has been aborted.
mpirun detected that one or more processes exited with non-zero status, thus causing the job to be terminated.
The first process to do so was:
Process name: [[2821,1],21]
Exit code: 29
Submission script I use for vasp/5.5.4-omc is
#$ -S /bin/bash
#$ -q parallel
#$ -l node_type=10Geth*
#$ -l nodes=2
source /etc/profile
module load vasp/5.4.4-omc
mkdir OUTPUT
cd OUTPUT
for x in INCAR KPOINTS POTCAR POSCAR; do ln -s ../$x .; done
mpirun -np 16 vasp_std
rm INCAR KPOINTS POTCAR POSCAR
echo "Job finished at"
date
################### Job Ended ###################
exit 0
The script is same as for "plain" vasp/5.4.4 except for:
module load vasp/5.4.4-omc AND
mpirun -np 16 vasp_std
since I googled it and they suggest for running non default modules to add number of processes, in this case -np 16 as we have 16 cores per node on our computer cluster.
However, 16 is number of cores/processes/nodes although not sure about it as I went through different interpretations. This matches the number of cores (32) I got in OUTCAR when working with vasp/5.4.4. or else it's -np 16 as it's meant to be number of cores/processes per node and I choose to work with l=nodes=2?

henrique_miranda
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Re: Can you help with vasp/5.5.4-omc submission script?

#2 Post by henrique_miranda » Thu Mar 19, 2020 10:53 am

The script is same as for "plain" vasp/5.4.4 except for:
module load vasp/5.4.4-omc AND
mpirun -np 16 vasp_std
Did you try using the same script except for:
module load vasp/5.4.4-omc ?

Notice that these type of issues depend on how the two different VASP versions were compiled.
If you did not make the compilation yourself then you should perhaps ask this question to you system administrators.

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