Dear Slurm Users,
I am experiencing a significant performance discrepancy when running
the same VASP job through the Slurm scheduler compared to running it
directly with mpirun. I am hoping for some insights or advice on how
to resolve this issue.
System Information:
Slurm Version: 21.08.5
OS: Ubuntu 22.04.4 LTS (Jammy)
Job Submission Script:
#!/usr/bin/env bash
#SBATCH -N 1
#SBATCH -D .
#SBATCH --output=%j.out
#SBATCH --error=%j.err
##SBATCH --time=2-00:00:00
#SBATCH --ntasks=36
#SBATCH --mem=64G
echo '#######################################################'
echo "date = $(date)"
echo "hostname = $(hostname -s)"
echo "pwd = $(pwd)"
echo "sbatch = $(which sbatch | xargs realpath -e)"
echo ""
echo "WORK_DIR = $WORK_DIR"
echo "SLURM_SUBMIT_DIR = $SLURM_SUBMIT_DIR"
echo "SLURM_JOB_NUM_NODES = $SLURM_JOB_NUM_NODES"
echo "SLURM_NTASKS = $SLURM_NTASKS"
echo "SLURM_NTASKS_PER_NODE = $SLURM_NTASKS_PER_NODE"
echo "SLURM_CPUS_PER_TASK = $SLURM_CPUS_PER_TASK"
echo "SLURM_JOBID = $SLURM_JOBID"
echo "SLURM_JOB_NODELIST = $SLURM_JOB_NODELIST"
echo "SLURM_NNODES = $SLURM_NNODES"
echo "SLURMTMPDIR = $SLURMTMPDIR"
echo '#######################################################'
echo ""
module purge > /dev/null 2>&1
module load vasp
ulimit -s unlimited
mpirun vasp_std
Performance Observation:
When running the job through Slurm:
werner@x13dai-t:~/Public/hpc/servers/benchmark/Cr72_3x3x3K_350eV_10DAV$
grep LOOP OUTCAR
LOOP: cpu time 14.4893: real time 14.5049
LOOP: cpu time 14.3538: real time 14.3621
LOOP: cpu time 14.3870: real time 14.3568
LOOP: cpu time 15.9722: real time 15.9018
LOOP: cpu time 16.4527: real time 16.4370
LOOP: cpu time 16.7918: real time 16.7781
LOOP: cpu time 16.9797: real time 16.9961
LOOP: cpu time 15.9762: real time 16.0124
LOOP: cpu time 16.8835: real time 16.9008
LOOP: cpu time 15.2828: real time 15.2921
LOOP+: cpu time 176.0917: real time 176.0755
When running the job directly with mpirun:
werner@x13dai-t:~/Public/hpc/servers/benchmark/Cr72_3x3x3K_350eV_10DAV$
mpirun -n 36 vasp_std
werner@x13dai-t:~/Public/hpc/servers/benchmark/Cr72_3x3x3K_350eV_10DAV$
grep LOOP OUTCAR
LOOP: cpu time 9.0072: real time 9.0074
LOOP: cpu time 9.0515: real time 9.0524
LOOP: cpu time 9.1896: real time 9.1907
LOOP: cpu time 10.1467: real time 10.1479
LOOP: cpu time 10.2691: real time 10.2705
LOOP: cpu time 10.4330: real time 10.4340
LOOP: cpu time 10.9049: real time 10.9055
LOOP: cpu time 9.9718: real time 9.9714
LOOP: cpu time 10.4511: real time 10.4470
LOOP: cpu time 9.4621: real time 9.4584
LOOP+: cpu time 110.0790: real time 110.0739
Could you provide any insights or suggestions on what might be causing
this performance issue? Are there any specific configurations or
settings in Slurm that I should check or adjust to align the
performance more closely with the direct mpirun execution?
Thank you for your time and assistance.
Best regards,
Zhao
--
Assoc. Prof. Hongsheng Zhao <hongyi.z...@gmail.com>
Theory and Simulation of Materials
Hebei Vocational University of Technology and Engineering
No. 473, Quannan West Street, Xindu District, Xingtai, Hebei province
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