#!/bin/sh
#PBS -N PGA
#PBS -q dque
#PBS -l nodes=58:ppn=2
#PBS -l walltime=24:00:00
#-----------------------------------------------------------------------------
export POT=GB
export PREFIX=1pga_small
#-----------------------------------------------------------------------------
#UNRES_BIN=/users/czarek/UNRES/NEW/bin/unres_Tc_procor_new.exe
UNRES_BIN=/users/adam/MEY_MD/bin/unres_MD_Tc-pgf90.exe
#-----------------------------------------------------------------------------
DD=/users/adam/UNRES/PARAM
export BONDPAR=$DD/bond.parm
export THETPAR=$DD/thetaml.5parm
export ROTPAR=$DD/scgauss.parm
export TORPAR=$DD/torsion_631Gdp.parm
export TORDPAR=$DD/torsion_double_631Gdp.parm
export ELEPAR=$DD/electr_631Gdp.parm
export SIDEPAR=sc_GB_opt.hep_e0l-sc_shan8-class3-gap1d
export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
export SCPPAR=$DD/scp.parm
export PATTERN=$DD/patterns.cart
#-----------------------------------------------------------------------------
MPIRUN="/usr/local/mpich_ssh/bin/mpirun -p4ssport 1234"
if [ -n "$PBS_NODEFILE" ]; then
  NPROCS=`cat $PBS_NODEFILE | wc -l`
  cd $PBS_O_WORKDIR
  $MPIRUN -machinefile $PBS_NODEFILE -np $NPROCS $UNRES_BIN
else
  $MPIRUN $* $UNRES_BIN
fi