#PBS -N global_1l2y_csa
#PBS -q special
#PBS -l nodes=8:ppn=4
#PBS -l walltime=168:00:00

setenv MPIRUN "/users/software/mpich2-1.4.1p1_gnu/bin/mpirun "
setenv NPROCS `cat $PBS_NODEFILE | wc -l`

cd $PBS_O_WORKDIR

setenv FGPROCS 1
setenv POT GB
setenv PREFIX 1l2y_csa
setenv OUT1FILE NO
#-----------------------------------------------------------------------------
setenv UNRES_BIN /users2/czarek/UNRES/GIT/unres/bin/unres/CSA/unres_csa_gfort_MPICH_4P.exe
setenv LD_LIBRARY_PATH /users/software/mpich2-1.4.1p1_gnu/lib:$LD_LIBRARY_PATH
#-----------------------------------------------------------------------------
setenv DD /users2/czarek/UNRES/GIT/unres/PARAM 
setenv BONDPAR $DD/bond.parm
setenv THETPAR $DD/thetaml.5parm
setenv ROTPAR $DD/scgauss.parm
setenv TORPAR $DD/torsion_631Gdp.parm
setenv TORDPAR $DD/torsion_double_631Gdp.parm
setenv ELEPAR $DD/electr_631Gdp.parm
setenv SIDEPAR $DD/sc_GB_opt.4P5_iter33_3r
setenv FOURIER $DD/fourier_opt.parm.1igd_hc_iter3_3
setenv SCCORPAR $DD/rotcorr_AM1.parm
setenv SCPPAR $DD/scp.parm
setenv PATTERN $DD/patterns.cart
setenv PRINT_PARM NO
#-----------------------------------------------------------------------------

$MPIRUN -rmk pbs $UNRES_BIN