#!/bin/bash
#set -x
########################################################################
# SUN Grid Engine job wrapper
# parallel job on opteron queue
########################################################################
#$ -N MgFeGe-LDA
#$ -pe mpi2 8 
#$ -q wsp64m
#$ -j y
#$ -M yinzping@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 WIEN_DMFT_ROOT=/home/yinzping/dmft_w2k_111/bin
export PYTHONPATH=/home/yinzping/dmft_w2k_111/bin
export SCRATCH="."
export WIENROOT=/home/yinzping/wien2k_10
export SMPD_OPTION_NO_DYNAMIC_HOSTS=1

#export SMPD_OPTION_NO_DYNAMIC_HOSTS=1
export OMP_NUM_THREADS=32
source  /opt/intel/Compiler/11.1/072/mkl/tools/environment/mklvarsem64t.sh
source /opt/intel/Compiler/11.1/072/bin/ifortvars.sh
#export LD_LIBRARY_PATH=/opt/intel/Compiler/11.1/072/lib/intel64:/opt/intel/mkl/11.1/lib/em64t/


#source /etc/profile.d/ifortvars.sh


#source /opt/intel/mkl/9.0/tools/environment/mklvarsem64t.sh
#source ~/.bashrc

#echo "/opt/mpich2/intel/10.1/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  -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 

#echo 'phrase=pass' >> /home/yinzping/.smpd
mkdir MgFeGe
mv * MgFeGe
cd MgFeGe

/home/yinzping/wien2k_10/run_lapw -cc 0.0001 -ec 0.00001  -i 100 > wnohup.dat 2>&1

rm *.vector* *.broyd*