SlurmTutorials/runbatch_pbe at main · mandal13/SlurmTutorials · GitHub

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#!/bin/bash -l
### running on 2 nodes with 20 cores per node = 2*20 = 40 mpi tasks
#SBATCH --job-name=fe-ii-1
##SBATCH --output=test-pw.o%j
#SBATCH --partition=work
##SBATCH --partition=devel
#SBATCH --nodes=8
#SBATCH --cpus-per-task=1
#SBATCH --ntasks-per-node=20
#SBATCH --time=24:00:00
#SBATCH --export=NONE
##SBATCH --get-user-env
##SBATCH --exclude=m[0108-0109,0147]
##SBATCH -w, --nodelist=m[0101-0104]
echo "Starting: $(date)"
unset SLURM_EXPORT_ENV

module purge
module load intel64/19.0up05

export CPMD="/bin/cpmd.x"
cd $SLURM_SUBMIT_DIR

export PP_LIBRARY_PATH="/PP/"

cd $SLURM_SUBMIT_DIR

input2=job_II.in
input3=job_III.in
output=OUT

: '
Directory Struture

ET_0001/
├── Fe_II
│   ├── GEOMETRY
│   ├── GEOMETRY.xyz
│   ├── job_II.in
│   ├── LATEST
│   └── OUT
└── Fe_III
    ├── GEOMETRY
    ├── GEOMETRY.xyz
    ├── job_III.in
    ├── LATEST
    └── OUT
ET_0002/
├── Fe_II
│   ├── GEOMETRY
│   ├── GEOMETRY.xyz
│   ├── job_II.in
│   ├── LATEST
│   └── OUT
└── Fe_III
    ├── GEOMETRY
    ├── GEOMETRY.xyz
    ├── job_III.in
    ├── LATEST
    └── OUT
'


   for i in `seq 1 100`
   do
     x=$i
     echo $x | awk '{ printf "%.4d\n", $1 }'
     x=$(echo $x | awk '{ printf "%.4d\n", $1 }')

     cd ET_${x}/Fe_II
     cp ../../RESTART_II RESTART
     mpirun   $CPMD ${input2} $PP_LIBRARY_PATH >> ${output}
     rm RESTART*

     cd ../Fe_III
     cp ../../RESTART_III RESTART
     mpirun   $CPMD ${input3} $PP_LIBRARY_PATH >> ${output}
     rm RESTART*

     cd ../../

   done