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/kdm/lightnir/PARAM
8 set BIN = /users/kdm/adaml/UNRES/bin
13 setenv SCRATCHDIR /tmp/`whoami`
16 # Przygotowanie i wyczyszczenie poletka
18 if ( ! -d $SCRATCHDIR ) then
23 setenv PREFIX 1LE1_wham
26 # Is the specified potential in the list of valid force fields?
28 if (($POT != "LJ") && ($POT != "LJK") && ($POT != "BP") && ($POT != "GB") \
29 && ($POT != "GBV") ) then
30 echo "Unknown potential type $POT"
34 # 5/17/97 parameter file assignment was changed from link to SETENV statements
36 setenv BONDPAR $DD/bond_AM1.parm
37 setenv THETPAR $DD/theta_abinitio.parm
38 setenv ROTPAR $DD/rotamers_AM1_aura.10022007.parm
39 setenv TORPAR $DD/torsion_631Gdp.parm
40 setenv TORDPAR $DD/torsion_double_631Gdp.parm
41 setenv ELEPAR $DD/electr_631Gdp.parm
42 setenv SIDEPAR $DD/scinter_${POT}.parm
43 setenv FOURIER $DD/fourier_opt.parm.1igd_hc_iter3_3
44 setenv SCPPAR $DD/scp.parm
45 setenv SCCORPAR $DD/rotcorr_AM1.parm
46 setenv PATTERN $DD/patterns.cart
47 # Define contact function for classification
49 if (${CONTFUNC} == "GB") then
50 setenv SIDEP ${DD}/contact.3.parm
51 else if (${CONTFUNC} == "SCDIST") then
52 setenv SIDEP ${DD}/cend.3.45.parm
53 else if (${CONTFUNC} == "CEN") then
54 setenv SIDEP ${DD}/cen.parm
55 else if (${CONTFUNC} == "ODC") then
56 setenv SIDEP ${DD}/odc.parm
57 else if (${CONTFUNC} != "SIG") then
58 echo "Unknown sidechain contact function ${CONTFUNC}"
62 # Set parallel environment, depending on job type (interactive or batch).
67 $BIN/wham_multparm-hamrep-sep $*