Dear Amber Community,
I am trying to run E-REMD on GPUs at an HPC. The job appears to be running from the perspective of the slurm queuing system, but when I check the activity on the GPUs, there are no running processes. I’m wondering if anyone might have a suggestion for settings I should check. My input files are given below.
Submission Script:
#!/bin/bash
#SBATCH -J prodWT
#SBATCH -p gpu
#SBATCH --gpus=8
#SBATCH --ntasks=8
#SBATCH --gpus-per-task=1
#SBATCH --cpus-per-task=1
#SBATCH -t 01:00:00
module purge
module load Amber/20-foss-2018b
mpirun -np 8 pmemd.cuda_SPFP.MPI -ng 8 -groupfile groupfile
groupfile
# Replica 001
-O -rem 5 -remlog rem.log -remtype rem.info -i prod_1.rep.001 -p 2mz9-WT-WAT7937.new.prmtop -c ../cMD/equil_1.rst7 -x prod_1.mdcrd.001 -inf prod_1.mdinfo.001 -o prod_1.out.001 -r prod_1.rst7.001 -cpin 2mz9-WT-WAT7937.cpin -cpout 2mz9-WT-WAT7937.cpout.001 -cprestrt 2mz9-WT-WAT7937.cprestart.001 -cein 2mz9-WT-WAT7937.cein -ceout 2mz9-WT-WAT7937.ceout.001 -cerestrt 2mz9-WT-WAT7937.cerestart.001
# Replica 002
…
Best,
Matthew
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Received on Thu Mar 04 2021 - 19:30:02 PST
