#PBS -N 1AFO_70box
#PBS -q dell
#PBS -l nodes=2:ppn=20
#PBS -l walltime=48:00:00

setenv MPIRUN "/users/software/mpich2-1.4.1p1_intel/bin/mpirun "
setenv NPROCS `cat $PBS_NODEFILE | wc -l`

cd $PBS_O_WORKDIR
setenv FGPROCS 1
setenv POT GB
setenv PREFIX 2y3k_ext
setenv OUT1FILE YES
#--------------------------------------------------------
#setenv UNRES_BIN /users2/vetinari/unres_devel/unres/build/bin/unresMD-M_ifort_MPICH_E0LL2Y.exe

#/users2/vetinari/unres_ifort_MPICH_E0LL2Y.exe

#setenv UNRES_BIN /users2/vetinari/Magda/kompleks3_MD2/unresMD-M_ifort_MPICH_E0LL2Y.exe
#setenv UNRES_BIN /users2/czarek/UNRES/bin_prerelease/unresMD-mult_mpif90_MPI_E0LL2Y.exe
setenv LD_LIBRARY_PATH /users/software/mpich2-1.4.1p1_intel/lib:$LD_LIBRARY_PATH
#-----------------------------------------------------------------------------
setenv UNRES_BIN /users2/adasko/unres4/unres4/build_UCMG/bin/unresMD_ifort_MPI_NEWCORR.exe
#----------------------------------------------------------------------
setenv DD /users2/adasko/unres4/unres4/PARAM/
#setenv DD /users/aks255/newUNRES/unres/PARAM
#module swap PrgEnv-cray/5.2.82 PrgEnv-intel
setenv POT GB
setenv BONDPAR $DD/bond_AM1_ext_dum.parm
setenv THETPARPDB $DD/thetaml_ext.5parm
setenv ROTPAR $DD/rotamers_AM1_aura_ext.10022007.parm
setenv ROTPARPDB $DD/scgauss_ext.parm
setenv TORPAR ${DD}/torsion_abinitio.parm-2d-all-DL-03-02-2cos
setenv TORDPAR $DD/pot_tord_G631_DIL_ext.parm
setenv ELEPAR $DD/electr_631Gdp_ext.parm
setenv LIPTRANPAR $DD/Lip_tran_initial_ext.parm
setenv SCCORPAR $DD/sccor_am1_pawel_ext.dat
setenv SCPPAR $DD/scp_ext.parm
setenv PATTERN $DD/patterns.cart
setenv THETPAR ${DD}/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
setenv FOURIER ${DD}/fourier_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
setenv SIDEPAR ${DD}/scinter_GB_ext_lip.parm
#setenv SIDEPAR $DD/scparm.adam_10_11_2018_Debay
#setenv SIDEPAR $DD/scinter_${POT}_ext_lip.parm
#setenv SIDEPAR $DD/scparm.adam_30_10_2013
#setenv SIDEPAR ${DD}/sc_GB_opt_iter1_7p_old-ext_lip.parm
#setenv SIDEPAR $DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
#setenv FOURIER fourier_opt.parm.1e0l_1enh_PAR5-Sq2-14-ufree_q14sig_shan1e9-a03
#setenv SCCORPAR /users/pk376/unres-git2/unres/PARAM/sccor_am1_pawel_ext.dat
#setenv TUBEPAR $DD/tube_carbonano2.parm
#setenv TUBEPAR $DD/tubecarb
setenv TUBEPAR $DD/TiO2_fin.parm
setenv BONDPAR_NUCL $DD/bond_06302011.parm
setenv THETPAR_NUCL $DD/angle_06292011.parm
setenv ROTPAR_NUCL $DD/rotamers_06292011.parm
setenv TORPAR_NUCL $DD/torsion_06292011.parm
setenv TORDPAR_NUCL $DD/torsion_d.parm
setenv SCPPAR_NUCL $DD/psb.parm
setenv SIDEPAR_NUCL $DD/base-GB-Yi-20110420-corr.parm
setenv IONPAR $DD/cation_param.parm
setenv SIDEPAR_SCBASE $DD/DNA-PROT_scbase.parm
setenv PEPPAR_PEPBASE $DD/DNA-PROT_pepbase.parm
setenv SCPAR_PHOSPH   $DD/DNA-PROT_scpho.parm
setenv PEPPAR_PHOSPH   $DD/DNA-PROT_peppho.parm

#setenv PRINT_PARM NO

#----------------------------------------------------------------------------
$MPIRUN -rmk pbs $UNRES_BIN