#!/bin/bash
# Submission script automatically created with runxtb.sh
#SBATCH --job-name='nap_quin_pept_enso'
#SBATCH --output='nap_quin_pept_enso.out'
#SBATCH --nodes=4 
#SBATCH --ntasks=4
#SBATCH --cpus-per-task=16
#SBATCH --mem-per-cpu=9000
#SBATCH --partition=day
#SBATCH --time=24:00:00
#SBATCH --mail-type=END,FAIL

### setup programs
## XTB
export OMP_NUM_THREADS=16
export MKL_NUM_THREADS=16
ulimit -s unlimited
export OMP_STACKSIZE=10000m
export XTBHOME=/home/mhs65/xtb-6.3.1/

## TM
##export PARA_ARCH=SMP
##source /home/path/TURBOMOLE.7.2.1/turbo721
##export PARNODES=4
##export TM_PAR_FORK=1

## ORCA4.2.1
ORCAPATH="/gpfs/loomis/apps/avx/software/ORCA/4.2.1-OpenMPI-2.1.2";
MPIPATH="/gpfs/loomis/apps/avx/software/OpenMPI/2.1.2-GCC-6.4.0-2.28-hdr";
MPILIB="/gpfs/loomis/apps/avx/software/OpenMPI/2.1.2-GCC-6.4.0-2.28-hdr/lib";
PATH=${ORCAPATH}:${MPIPATH}:$PATH
export LD_LIBRARY_PATH=${ORCAPATH}:${MPILIB}:$LD_LIBRARY_PATH

# PATH
PATH=/home/$USER/bin:$PATH
export PATH
### end programs + PATH


set -xv
export TMP_DIR=~/scratch60/enso
export DIR1=$PWD
mkdir -p $TMP_DIR/$(date '+%Y-%m-%d')
rsync -q --bwlimit=5000 $DIR1/* $TMP_DIR/$(date '+%Y-%m-%d')/
rsync -q --bwlimit=5000 $DIR1/.* $TMP_DIR/$(date '+%Y-%m-%d')/
rsync -rq --ignore-missing-args --bwlimit=5000 $DIR1/CONF* $TMP_DIR/$(date '+%Y-%m-%d')/
rsync -rq --ignore-missing-args --bwlimit=5000 $DIR1/NMR* $TMP_DIR/$(date '+%Y-%m-%d')/
cd $TMP_DIR/$(date '+%Y-%m-%d')
####################################################################################
#jobs start here (if you have no idea what this script does, only edit this part...)

export PYTHONUNBUFFERED=1
enso.py -run > enso.out 2> error.enso

#end of job      (....and stop editing here.)
#####################################################################################
#copy everything back that is smaller than 5 gbytes
rsync -rq --bwlimit=5000 --max-size=5G $TMP_DIR/$(date '+%Y-%m-%d')/* $DIR1/
rsync -q --bwlimit=5000 --max-size=5G $TMP_DIR/$(date '+%Y-%m-%d')/.* $DIR1/
rsync -rq --bwlimit=5000 --include="*/" --include="mos" --include="alpha" --include="beta" --exclude=* $TMP_DIR/$(date '+%Y-%m-%d')/* $DIR1/
cd $DIR1
rm -r $TMP_DIR/$(date '+%Y-%m-%d')