#!/bin/bash

# submit script with: sbatch filename

#SBATCH -n 50				# number of processor core(tasks)
#SBATCH --ntasks-per-node=1		# tasks pre nodes
#SBATCH --mem-per-cpu=1G		# memory per CPU core
#SBATCH --time=1-00:00:00		# wall time
###SBATCH --exclusive 			# Want the node exlusively
#SBATCH -J sxwindow			# Job name
#SBATCH --output=%jsxcter-all.out
#SBATCH --error=%j.err
#SBATCH --mail-user=eladbi@gmail.com   # email address
#SBATCH --mail-type=ALL

echo "Starting at `date`"
echo "Job name: $SLURM_JOB_NAME JobID: $SLURM_JOB_ID"
echo "Running on hosts: $SLURM_NODELIST"
echo "Running on $SLURM_NNODES nodes."
echo "Running on $SLURM_NPROCS processors."
echo "Current working directory is `pwd`"	

export EMAN2DIR=/usr/local/structbio/EMAN2
export OPENMPI2DIR=/usr/local/structbio/openmpi/1.6.4
export PATH=${OPENMPI2DIR}/bin:${EMAN2DIR}/bin:${PATH}

export LD_LIBRARY_PATH=${OPENMPI2DIR}/lib:${EMAN2DIR}/lib${LD_LIBRARY_PATH:+:$L$}
export PYTHONPATH=${EMAN2DIR}/lib:${EMAN2DIR}/bin${PYTHON_PATH:+:$PYTHON_PATH}

which mpirun
which sxcter.py
which sx.py

set -v
mpirun -np 50 sxcter.py '/dors/ohilab/home/binshtem/accre/data/Micrographs2/sILSTAP_*.mrc' outdir_cter --wn=512 --apix=1.24665895 --Cs=2.2 --voltage=300 --ac=10
set +v

echo "Program finished with exit code $? at: `date`"