calypso cannot call vasp

[Prutthipong Tsuppayakorn-aek]

Dear expert CALYSO,

I am writing with regard to running on high-performance computing (HPC). At this point, I used the calypso code combined with the vasp code, found that it cannot call vasp to run. In my assumption, I think that my script PBS might be wrong as follows below;

#!/bin/sh

#mpdboot

#PBS -N submit.sh

### Output files

#PBS -e parallel.err

#PBS -o parallel.log

### Mail to user

#PBS -m ae

####### walltime for running #####################

#PBS -q VASP

#PBS -l walltime=01:00:00

####### node and cpu (ppn) for running #####################

#PBS -l nodes=1:gold:ppn=8

#################################################

# This job's working directory

echo Working directory is $PBS_O_WORKDIR

cd $PBS_O_WORKDIR

echo Running on host `hostname`

echo Time is `date`

echo Directory is `pwd`

echo This jobs runs on the following processors:

echo `cat $PBS_NODEFILE`

cat $PBS_NODEFILE > $PBS_O_WORKDIR/nodes.txt

# Define number of processors

NPROCS=`wc -l < $PBS_NODEFILE`

echo This job has allocated $NPROCS nodes

# Load compiler and mpi environment

module load rocks-gnu-compiler

module load rocks-openmpi

# intel

export LD_LIBRARY_PATH=/share/apps/intel/compiler/2022.0.1/linux/compiler/lib/intel64_lin/:$LD_LIBRARY_PATH

cat $PBS_NODEFILE > machinefile

./calypso.x > caly.log

# Run vasp with mpi 

mpirun -np $NPROCS --mca btl_base_warn_component_unused 0 /share/apps/vasp/5.4.1/bin/vasp_std > vasp.log 2>/dev/null

Therefore, would you kindly suggest for me?

I look forward to hearing from you.

Best,

Prutthipong