#!/bin/bash
##set -x
########################################################################
# SUN Grid Engine job wrapper
# parallel job on opteron queue
########################################################################
#$ -N knewFS5-beta60
##$ -pe mpi2 2-5
#$ -q wp02
#$ -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 /opt/intel/Compiler/11.1/072/bin/ifortvars.sh intel64
source /etc/profile.d/ifortvars_intel64.sh
source /opt/intel/Compiler/11.1/072/mkl/tools/environment/mklvarsem64t.sh


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

# Copy current imp.x subdirectory, if exists.
# rcp -r rupc06:$SGE_O_WORKDIR/imp.? $jobpath 


#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


rm wnohu*

echo "START"

gunzip *.gz

rm *.*.*
rm sig.inp?
rm sig.inp?*
sh clean.sh

#head -2 sig.inp > tmp
#less ancont/sig.inp >>tmp
mv sig.inp sig.inp_orig
#mv ancont/sig.inp .
scp  rupc05:$SGE_O_WORKDIR/ancont/sig.inp .
# $jobpath 
mv FeSi.indmfl FeSi.indmfl_orig
cp FeSi.indmfl_real 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



mkdir FeSi
cp * FeSi/
cd FeSi


echo "200000" >knew
echo "0" >>knew 
x kgen < knew

ssplit.py

#mv FeSi.in2 FeSi.in2_orig
#cp FeSi.in2_optic FeSi.in2

#mv params.dat params.dat_orig
#cp params.dat_1 params.dat

#cp FeSi.weight_90k FeSi.weight
#cp FeSi.weightaver_90k FeSi.weightaver



ls -lrt >ls1.dat


x lapw0
x lapw1 -c
./dmft dmft1.def
./dmft2 dmft2.def
x lcore

##./run_dmft.py -f FeSi > wnohup.dat 2>&1 

ls -lrt >ls2.dat

x_dmft.py dmftu
x opticc_jan



#./run_dmft.py -f FeSi > wnohup.dat 2>&1
#x lapw1 -c -band -f FeSi
#./x_dmft.py dmftp

mv * ..
cd ..
rm -r FeSi

echo "END"
rm *vector*
rm *mommat*
rm *mat_diag*


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