- #!/bin/bash
- #SBATCH --ntasks=2
- #SBATCH --cpus-per-task=6
- #SBATCH --gpus=p100:1
- #SBATCH --mem-per-cpu=2000 --time=1:0:0
- # Usage: sbatch $0 number_of_steps
- INPFILE=namd.in
-
- STEPS=$1
- TMPFILE=tf_${SLURM_JOBID}
- RUN_IN=run_${SLURM_JOBID}.in
- cp ${INPFILE} ${RUN_IN}
- echo numsteps $1 >> run_${SLURM_JOBID}.in
- ml StdEnv/2020 cuda/11.0 namd-ofi-smp/2.14
-
- echo ${SLURM_NODELIST} running on ${SLURM_CPUS_PER_TASK} cores
- cat /proc/cpuinfo | grep "model name" | uniq
-
- (( NUM_PES=$SLURM_CPUS_PER_TASK - 1 ))
- srun --mpi=pmi2 namd2 ++ppn $NUM_RES +idlepoll ${RUN_IN} > ${TMPFILE}
- #!/bin/bash
- #SBATCH --ntasks=1
- #SBATCH --cpus-per-task=6
- #SBATCH --gpus=p100:1
- #SBATCH --mem-per-cpu=2000 --time=1:0:0
- # Usage: sbatch $0 number_of_steps
- INPFILE=namd.in
- STEPS=$1
- TMPFILE=tf_${SLURM_JOBID}
- RUN_IN=run_${SLURM_JOBID}.in
- cp ${INPFILE} ${RUN_IN}
- echo numsteps $1 >> run_${SLURM_JOBID}.in
- ml StdEnv/2020 cuda/11.0 namd-ofi-smp/2.14
-
- echo ${SLURM_NODELIST} running on ${SLURM_CPUS_PER_TASK} cores
- cat /proc/cpuinfo | grep "model name" | uniq
-
- (( NUM_PES=$SLURM_CPUS_PER_TASK - 1 ))
- srun --mpi=pmi2 namd2 ++ppn $NUM_PES +idlepoll ${RUN_IN} > ${TMPFILE}