ID | Software | Module | Toolch | Arch | Data | Speed | CPU | CPUeff | CPUY | GPUY | T | C | N | GPU | NVLink | Site |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
46 | PMEMD.cuda.MPI | amber/20.12-20.15 | gofbc | avx2 | 6n4o | 8.71e+01 | EPYC 7413 | 63.2 | 0.0 | 0.063 | 2 | 1 | 1 | 2A100-SXM4 | Yes | Narval |
- #!/bin/bash
- #SBATCH --nodes=1 --ntasks=2 --gpus-per-node=a100:2
- #SBATCH --mem-per-cpu=2000 --time=1:0:0
- # Usage: sbatch $0
-
- INPFILE=pmemd_prod.in
- STEPS=40000
- TMPFILE=tf_${SLURM_NTASKS}
- LOGFILE=production_${SLURM_NTASKS}.log
- module --force purge
- ml StdEnv/2020 gcc/9.3.0 cuda/11.4 openmpi/4.0.3 amber/20.12-20.15
-
- # Print resource info
- echo ${SLURM_NODELIST} running on ${SLURM_NTASKS} tasks
- cat /proc/cpuinfo | grep "model name" | uniq
-
- srun pmemd.cuda_SPFP.MPI -O -i $INPFILE -o $LOGFILE -p prmtop.parm7 -c restart.rst7
- grep "NonSetup CPU time" $LOGFILE > $TMPFILE
-
- echo -n "ns/day:"
- awk -v steps=$STEPS "{ print 3.6*2.4*steps*0.01/$6 }" $TMPFILE
- Benchmark
- &cntrl
- imin=0,irest=1,ntx=5,
- nstlim=20000,dt=0.001,
- ntc=2,ntf=2,
- cut=8.0,
- ntpr=100, ntwx=1000,
- ntb=2, ntp=1, taup=2.0,
- ntt=3, gamma_ln=2.0, temp0=300.0,
- /
- &ewald
- nfft1=128,
- nfft2=128,
- nfft3=128,
- /