#!/bin/bash
#PBS -N graphne
#PBS -l select=1:ncpus=4:mem=12000mb:scratch_local=6000mb
#PBS -l walltime=1:00:00
#PBS -j oe
module add vasp/5.4.4
hostname
cd $SCRATCHDIR
DATADIR="/storage/praha1/home/jemal/try_vasp"
cp -r $DATADIR/* .
mpirun -np 4 vp
This is the error.
Loading vasp/5.4.4
Loading requirement: intel-parallel-studio/cluster.2020.0-intel-20.0.0-z7xj76p
zia5.cerit-sc.cz
Number of atom types: 2
Multiplicities of these types: C H
Total number of atoms: 0
Number of atom types: 2
Multiplicities of these types: C H
Total number of atoms: 0
Number of atom types: 2
Multiplicities of these types: C H
Total number of atoms: 0
Number of atom types: 2
Multiplicities of these types: C H
Total number of atoms: 0
grep: OUTCAR: No such file or directory
grep: OUTCAR: No such file or directory
grep: OUTCAR: No such file or directory
grep: OUTCAR: No such file or directory
I've never used VASP, but two things look suspicious to me:
1. You get the error 4 times, for what is supposed to be a 4-process parallel calculation. Is it possible that the version of VASP you're using is a serial version, so that MPI is launching 4 identical independent calculations instead of a 4-process parallel version?
2. I thought the OUTCAR was an output file from VASP, so you would not usually expect it to exist when the calculation starts. Are you trying to restart an earlier calculation?
I'm also not clear how you can have "Number of atom types: 2" but "Total number of atoms: 0", but perhaps I've misunderstood what this output means.
Sorry I can't help more, I develop different DFT software so I don't know much at all about VASP.
All the best,
Phil Hasnip
(CASTEP developer)
hi Rom Hani , it tells that there are zero atoms in your system. Plz check you POSCAR, which is not recognized by VASP.
Best,
Dr. Wang
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