Hello,
I have been running the propane IBI tutorial for propane. The IBI for
propane takes quite some time to run. Step_001 has taken more than an hour
to complete.
This is the slurm script I have used to run this job:
#!/bin/bash
#
#SBATCH --job-name=R1.5-CG # create a short name for your job
#SBATCH --qos=vshort # _quality of service_
#SBATCH --nodes=1 # node count
#SBATCH --ntasks-per-node=12 # number of tasks per node
#SBATCH --cpus-per-task=1 # cpu-cores per task (>1 if multi-threaded tasks)
#SBATCH --mem=10GB # total memory requested
##SBATCH --mem-per-cpu=4G # memory per cpu-core (4G per cpu-core is default)
#SBATCH --gres=gpu:1 # number of gpurs per node
#SBATCH --time=2:30:00 # total run time limit (HH:MM:SS)
#SBATCH --mail-type=all # send email on job start, end, and fail
module purge
module load intel/19.0/64/19.0.5.281 # for running gromacs
module load rh/devtoolset/7
module load intel-mkl/2019.5/5/64
module load cmake/3.x
# run the job
set -e
# keep track of the last executed command
trap 'last_command=$current_command; current_command=$BASH_COMMAND' DEBUG
# echo an error message before exiting
#trap 'echo "\"${last_command\" command filed with exit code $?." ' EXIT
bash run.sh
Is taking such a long time for a sample IBI run normal?
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