run_adaptive_v1.6.2.sh

#!/bin/bash

#SBATCH --job-name=JOB_NAME
#SBATCH --output=output_%j.out
#SBATCH --error=output_%j.err
#SBATCH --account=bsc72
#SBATCH --ntasks=128
#SBATCH --time=00-48:00:00
#SBATCH --cpus-per-task=1
#SBATCH -D .
#SBATCH --qos=gp_bscls

module purge

ml intel/2023.2.0
ml cmake/3.25.1
ml impi/2021.10.0
ml mkl/2023.2.0
ml boost/1.77.0-gcc
ml anaconda
ml bsc
ml transfer

export SRUN_CPUS_PER_TASK=${SLURM_CPUS_PER_TASK}
export SCHRODINGER="/gpfs/projects/bsc72/Programs/SCHRODINGER_ACADEMIC"
export SCHRODINGER_PYTHONPATH="/gpfs/projects/bsc72/Programs/SCHRODINGER_ACADEMIC/internal/lib/python2.7/site-packages"
export PELE="/gpfs/projects/bsc72/PELE++/mnv/1.8.0/bin/"
export PELE_EXEC="/gpfs/projects/bsc72/PELE++/mnv/1.8.0/bin/PELE-1.8_mpi_intel"

export SRUN=1  # this is to avoid having to set usesrun: true in input.yaml


source activate /gpfs/projects/bsc72/conda_envs/adaptive

python -m AdaptivePELE.adaptiveSamplin adaptive.conf