#!/bin/bash
#set -x
########################################################################
# SUN Grid Engine job wrapper
# parallel job on opteron queue
########################################################################
#$ -N ncg_oca 
#$ -pe mpi2 4-12 
#$ -q wp08
#$ -j y
#$ -M pezzoli@physics.rutgers.edu
#$ -m n
#$ -v WIEN_DMFT_ROOT,LD_LIBRARY_PATH
########################################################################
# DON'T remove the following line!
source $TMPDIR/sge_init.sh
########################################################################
export SMPD_OPTION_NO_DYNAMIC_HOSTS=1


########################################################################
# WIEN2K
#

function w2k {
    export PATH=/home/pezzoli/wien2k:$PATH

    # Create subdirectory with same name as job = input filename = case name
    # and move all files into subdir.
    echo $JOBNAME
    mkdir $JOBNAME
    cp * $JOBNAME
    cd $JOBNAME

    # create .machines file for WIEN2k
    echo '#' > .machines
    for nodes in `cat $TMPDIR/machines`
    do
      echo "1: " "$nodes " >> .machines
    done

    # in case we forgot, clean up old run (-s for no interactive prompt)
    clean_lapw -s

    # run WIEN2k with k-point parallelization
    run -p -so -in1new 3
    x qtl -p -so

    # now run one cycle to get non-parallelized files
    clean_lapw -s
    run -i 1 -so

    # move all files back into main dir, and delete subdir
    mv * ..
    cd ..
    rm -r $JOBNAME
}


########################################################################
# DMFT
#
function initdmft {
    export WIEN_DMFT_ROOT=/home/pezzoli/dmft_w2k/bin
    export PATH=$PATH:$WIEN_DMFT_ROOT
    export SCRATCH="."
    export SMPD_OPTION_NO_DYNAMIC_HOSTS=1
    # export PYTHONPATH=/home/chuckyee/dmft_w2k/bin

     echo "/opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t:/opt/intel/Compiler/11.1/072/lib/intel64 -env SMPD_OPTION_NO_DYNAMIC_HOSTS 1 -port $port -np $NSLOTS -machinefile $TMPDIR/machines" > mpi_prefix.dat
}

function dmft {

    initdmft
    echo
    echo "RUNNING DMFT"
    echo

    run_dmft.py > wnohup.dat 2>&1
}


########################################################################
# MAIN
#

JOBNAME="ncg"   # must be equal to case name

source /opt/intel/Compiler/11.1/072/bin/ifortvars.sh intel64

export WIENROOT=/home/pezzoli/wien2k
export PATH=$PATH:$WIENROOT


#w2k
run_lapw -so -s lapw0 -e lcore -f ncg >lnohup.dat 2>&1

dmft