5 export OUTPUT=1L2Y_clust
8 export PRINTCOOR=PRINT_PDB
9 #-----------------------------------------------------------------------------
10 CLUSTER_WHAM_BIN=/users2/adasko/unres4/unres4/bin/cluster_wham_ifort_MPI_GAB.exe
11 #-----------------------------------------------------------------------------
12 DD=/users2/adasko/unres4/unres4/PARAM
13 export BONDPAR=$DD/bond_AM1.parm
14 export THETPAR=$DD/theta_abinitio.parm
15 export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm
16 export TORPAR=$DD/torsion_631Gdp.parm
17 export TORDPAR=$DD/torsion_double_631Gdp.parm
18 export ELEPAR=$DD/electr_631Gdp.parm
19 export SIDEPAR=$DD/scinter_$POT.parm
20 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
21 export SCPPAR=$DD/scp.parm
22 export SCCORPAR=$DD/sccor_am1_pawel.dat
23 export THETPARPDB=$DD/thetaml.5parm
24 export ROTPARPDB=$DD/scgauss.parm
25 export PATTERN=$DD/patterns.cart
27 export SIDEP=$DD/contact.3.parm
29 #-----------------------------------------------------------------------------
30 echo CTEST_FULL_OUTPUT
31 mpiexec -np $2 $CLUSTER_WHAM_BIN
32 ./cluster_wham_check.sh $1