#!/bin/bash
##set -x
########################################################################
# SUN Grid Engine job wrapper
# parallel job on opteron queue
########################################################################
#$ -N SPEC30
##$ -pe mpi2 2-32
#$ -q wp04
#$ -j y
#$ -M jtomczak@physics.rutgers.edu
#$ -m e
#$ -v WIEN_DMFT_ROOT,LD_LIBRARY_PATH
########################################################################
# DON'T remove the following line!
source $TMPDIR/sge_init.sh
########################################################################
source ~/.bashrc

export WIENROOT=/home/users/jtomczak/wien2k
export PYTHONPATH=/home/users/jtomczak/dmft_w2k_111/bin
export WIEN_DMFT_ROOT=/home/users/jtomczak/dmft_w2k_111/bin
export SCRATCH="."

PATH=$PATH:$WIEN_DMFT_ROOT

export OMP_NUM_THREADS=1
export SMPD_OPTION_NO_DYNAMIC_HOSTS=1
source /etc/profile.d/ifortvars_intel64.sh
#source /opt/intel/mkl/11.1/tools/environment/mklvarsem64t.sh
#source /opt/intel/mkl/9.0/tools/environment/mklvarsem64t.sh

source /opt/intel/Compiler/11.1/072/mkl/tools/environment/mklvarsem64t.sh
#source /opt/intel/Compiler/11.1/072/mkl/tools/environment/mklvarsem64t.sh
#echo "/opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/9.0/lib/em64t -port $port  -np $NSLOTS -machinefile $TMPDIR/machines" > mpi_prefix.dat
##echo "/opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/11.1/lib/em64t -port $port  -np $NSLOTS -machinefile $TMPDIR/machines" > mpi_prefix.dat


jobpath=$(pwd)
echo "$jobpath" >> /home/users/jtomczak/jlist

# get real sig (QMC!)
scp rupc05:$SGE_O_WORKDIR/ancont/sig.inp .
###$HOME/$jobdir/

ssplit.py

sh clean.sh
rm mpi_prefix.dat
#echo "/opt/mpich2/intel/11.1/bin/mpiexec  -n $NSLOTS  -machinefile $TMPDIR/machines -port $port -env LD_LIBRARY_PATH /opt/intel/Compiler/11.1/072/mkl/lib/em64t -env OMP_NUM_THREADS 1" > mpi_prefix.dat

gunzip *.gz

if [ -e x_dmft.py ]; then
echo "using local x_dmft.py"
else
    echo "no x_dmft.py in directory "
rm FeSi.indmfl_real_ak # then run quits ...

fi

if [ -e FeSi.indmfl_real_ak ]; then


mv FeSi.indmfl FeSi.indmfl_orig
cp FeSi.indmfl_real_ak FeSi.indmfl



#/opt/mpich2/intel/11.1/bin/mpiexec -env LD_LIBRARY_PATH /opt/intel/mkl/11.1/lib/em64t -port $port  -n $NSLOTS -machinefile $TMPDIR/machines -env OMP_NUM_THREADS 1 ./dmft dmft1.def > cnohup.dat 2>&1



# First, run one LDA iteration, to get EF
# $WIENROOT/run_lapw -s lapw0 -e lcore -f R > lnohup.dat 2>&1
# Run dmft
# $WIEN_DMFT_ROOT/run_dmft.py -f M1 > wnohup.dat 2>&1

rm wnohu*

echo "START"
#./run_dmft.py -f FeSi > wnohup.dat 2>&1
x lapw1 -c -band -f FeSi
./x_dmft.py dmftp
echo "END"
rm *vector*

ls -l > ls.dat
ls -lt >lst.dat

else

echo "case.indmfl_real_ak missing"

fi
date >>history.dat