#!/bin/bash

# submit script with: sbatch filename

#SBATCH -n 100				# number of processor core(tasks)
#SBATCH --ntasks-per-node=2		# tasks pre nodes
#SBATCH --mem-per-cpu=2G		# memory per CPU core
#SBATCH --time=0-03:00:00		# wall time (take +/- 30min for mircograph/cpu)
###SBATCH --exclusive 			# Want the node exlusively
#SBATCH -J ctf0001-0515			# Job name
#SBATCH --output=%j.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`"

setpkgs -a openmpi_1.8.4
setpkgs -a relion_1.4


set -v
mpirun -np 100 `which relion_run_ctffind_mpi` --i "micrographs_1_515.star" --o "micrographs_1_515_ctf.star" --ctfWin -1 --CS 2.2 --HT 300 --AmpCnst 0.1 --XMAG 39683 --DStep 5 --Box 512 --ResMin 100 --ResMax 4 --dFMin 5000 --dFMax 50000 --FStep 500 --dAst 0 --ctffind_exe /programs/i386-linux/ctf/20130307/bin/ctffind3.exe
set +v

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