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CNMS
CNMS_Computing_Resources
Commits
6fc18c45
Commit
6fc18c45
authored
Nov 13, 2019
by
Doak, Peter W
Browse files
working slurm script, seems brittle
parent
af3f0fe0
Changes
1
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CADES/VASP/vasp_job.slurm
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6fc18c45
#!/bin/bash
#PBS -S /bin/bash
#PBS -m be
#PBS -M youremail@ornl.gov
#PBS -N sample_job
#PBS -q batch
#PBS -l nodes=2:ppn=32:hw32
#PBS -l walltime=00:30:00
#PBS -l naccesspolicy=singlejob
#PBS -A cnms
#PBS -W group_list=cades-cnms
#PBS -l qos=std
#!/bin/bash -l
#SBATCH -J test2
#SBATCH --nodes 2
#SBATCH --ntasks-per-node 32
#SBATCH --cpus-per-task 1
#SBATCH --exclusive
#SBATCH --mem=100g
#SBATCH -p batch
#SBATCH -A cnms
#SBATCH -t 00:30:00
#VASP runs including significant communication especially for SCALAPACK run
#slower than they should. Refrain from using more than ~1 cpu per atom
#past 64 or 128 cores LSCALAPACK=.FALSE.
module purge
module load
env
/cades-cnms
module load vasp/5.4.4_opt
export
OMP_NUM_THREADS
=
1
echo
$SLURM_JOB_NODELIST
cd
$PBS_O_WORKDIR
echo
`
ldd
$VASP
`
#this can be useful to see from outside shells
cat
$PBS_NODEFILE
>
pbs_nodefile
SLURM_CPU_BIND
=
VERBOSE
MACHINEFILE
=
"nodes.
$SLURM_JOB_ID
"
srun
-l
/bin/hostname |
sort
-n
|
awk
'{print $2}'
|
sed
-e
's/.ornl.gov//'
>
$MACHINEFILE
#VASP runs including significant communication especially for SCALAPACK run
#slower than they should. Refrain from using more than ~1 cpu per atom
#past 64 or 128 cores LSCALAPACK=.FALSE.
module load
env
/cades-cnms
module load vasp/5.4.1
echo
$SLURM_NTASKS
mpirun
-v
--report-bindings
${
VASP_MPI_FLAGS
}
$VASP
2>&1
>
vasp_out
mpirun
-hostfile
$MACHINEFILE
-v
--report-bindings
${
VASP_MPI_FLAGS
}
$VASP
2>&1
>
vasp_out
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