#!/bin/sh
###TTM 2014-09-05
###each wrapper_exec_?mast_exec? should correspond to an 
###executable found on squid, compiled with cde, and located in 
###cde-package_?mast_exec?.tar.gz
###number of processors should be argument 1

###Step 0. Change squid to your squid.
mysquid="mayeshiba"

###Step 1. Get MPI. This step should be the same for all MPI programs.
curl -H "Pragma:" --fail --retry 30 --retry-delay 6 -o cde-package_mpiexec_vsquid.tar.gz http://proxy.chtc.wisc.edu/SQUID/$mysquid/cde-package_mpiexec_vsquid.tar.gz
tar -xzvf cde-package_mpiexec_vsquid.tar.gz
cderoot="cde-package_mpiexec_vasp/cde-root"
mvapichlib="/usr/mpi/intel/mvapich2-1.9/lib"
intellib="/scratch/custom_software/dell_pe_c6220/intel/composer_xe_2013.5.192/compiler/lib/intel64"
export LD_LIBRARY_PATH=$cderoot$mvapichlib:$cderoot$intellib:$LD_LIBRARY_PATH
mpiexec="cde-package_mpiexec_vasp/cde-root/usr/mpi/intel/mvapich2-1.9/bin/mpiexec"

###Step 2. Get the program. This step needs to be modified for the paths
###        of the actual program used.
pname="cde-package_vsquid.tar.gz"

curl -H "Pragma:" --fail --retry 30 --retry-delay 6 -o $pname http://proxy.chtc.wisc.edu/SQUID/$mysquid/$pname

tar -xzvf $pname

cdeexecprogram="cde-package_vasp/cde-exec"
programexec="/home/mayeshiba/vasp.5.3.3_20140904_cNEB_for_CHTC/std/vasp"

###Step 3. Run the program using mpiexec.
$mpiexec -np $1 $cdeexecprogram $programexec > vasp.out

###Step 4. Clean up.
rm cde-package_mpiexec_vsquid.tar.gz
rm $pname
exit 0
