3 # Script to run the program zscorezi_MPI on linux with MPICH (parallel version).
5 echo "This job is running on host `hostname` "
7 set DD = /users/adam/UNRES/PARAM
8 set BIN = /users/adam/ZSCOREZ/bin
12 setenv SCRATCHDIR /tmp/`whoami`
15 # Przygotowanie i wyczyszczenie poletka
17 if ( ! -d $SCRATCHDIR ) then
22 setenv PREFIX 1LE1_wham
25 # Is the specified potential in the list of valid force fields?
27 if (($POT != "LJ") && ($POT != "LJK") && ($POT != "BP") && ($POT != "GB") \
28 && ($POT != "GBV") ) then
29 echo "Unknown potential type $POT"
33 # 5/17/97 parameter file assignment was changed from link to SETENV statements
35 setenv BONDPAR $DD/bond_AM1.parm
36 setenv THETPAR $DD/theta_abinitio.parm
37 setenv ROTPAR $DD/rotamers_AM1_aura.10022007.parm
38 setenv TORPAR $DD/torsion_631Gdp.parm
39 setenv TORDPAR $DD/torsion_double_631Gdp.parm
40 setenv ELEPAR $DD/electr_631Gdp.parm
41 setenv SIDEPAR $DD/scinter_${POT}.parm
42 setenv FOURIER $DD/fourier_opt.parm.1igd_hc_iter3_3
43 setenv SCPPAR $DD/scp.parm
44 setenv SCCORPAR $DD/rotcorr_AM1.parm
45 setenv PATTERN $DD/patterns.cart
46 # Define contact function for classification
48 if (${CONTFUNC} == "GB") then
49 setenv SIDEP ${DD}/contact.3.parm
50 else if (${CONTFUNC} == "SCDIST") then
51 setenv SIDEP ${DD}/cend.3.45.parm
52 else if (${CONTFUNC} == "CEN") then
53 setenv SIDEP ${DD}/cen.parm
54 else if (${CONTFUNC} == "ODC") then
55 setenv SIDEP ${DD}/odc.parm
56 else if (${CONTFUNC} != "SIG") then
57 echo "Unknown sidechain contact function ${CONTFUNC}"
61 # Set parallel environment, depending on job type (interactive or batch).
66 $BIN/wham_multparm-hamrep-sep $*