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