#!/bin/tcsh
#
# Blue Waters batch queue script
#
### set the number of nodes
### set the number of PEs per node
#PBS -l nodes=8:ppn=2:xk
### set the wallclock time
#PBS -l walltime=02:00:00
### set the job name
#PBS -N stark
### set the job stdout and stderr
#PBS -e $PBS_JOBID.err
#PBS -o $PBS_JOBID.out
### set email notification
##PBS -m bea
##PBS -M jchodera@gmail.com

#
# set echo               # echo commands before execution; use for debugging
#

# AMBER GIT
setenv GITHOME /projects/sciteam/jn6/GIT
setenv AMBERHOME ${GITHOME}/amber-pgi # use for AmberTools only
setenv PATH ${AMBERHOME}/bin:${PATH}

# Set up paths.
source $CHODERALAB/epd/epd.csh
source $CHODERALAB/openmm/openmm.csh
source $CHODERALAB/mpi4py/mpi4py.csh
source $CHODERALAB/modeller/modeller.csh


# Allow multiple processes access to GPUs.
setenv CRAY_CUDA_PROXY 1

# Work directory
setenv STARKHOME /mnt/b/projects/sciteam/jn6/choderalab/yank/proof-of-concept/kinases/simulations/Src-bosutinib/stark
cd $STARKHOME

# Launch MPI-enabled Stark simulation code.
aprun -n 16 -N 2 python stark_mutations.py