X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=examples%2Funres%2FCSA%2F4P%2Fstart.mat;h=e4e4073328d96250daa5a8b4f9d0b9eaaf438f3a;hb=2e05a10431d08dca03d294fb3f587bf73fd226e6;hp=297cfd8777cf05841d86630107cc964bcc785db8;hpb=973e30c3fc3444f4e49450c68a510ce149896509;p=unres.git

diff --git a/examples/unres/CSA/4P/start.mat b/examples/unres/CSA/4P/start.mat
index 297cfd8..e4e4073 100755
--- a/examples/unres/CSA/4P/start.mat
+++ b/examples/unres/CSA/4P/start.mat
@@ -1,11 +1,36 @@
 #PBS -N global_1l2y_csa
 #PBS -q special
-#PBS -l nodes=8:ppn=4
+#PBS -l nodes=2:ppn=4
 #PBS -l walltime=168:00:00
 
-setenv MPIRUN "/users/local/mpi64/mpich-1.2.7p1/bin/mpirun "
+setenv MPIRUN "/users/software/mpich2-1.4.1p1_intel/bin/mpirun "
 setenv NPROCS `cat $PBS_NODEFILE | wc -l`
 
 cd $PBS_O_WORKDIR
-$MPIRUN -machinefile $PBS_NODEFILE -np $NPROCS unres.csh
+
+setenv FGPROCS 1
+setenv POT GB
+setenv PREFIX 1l2y_csa
+setenv OUT1FILE NO
+#-----------------------------------------------------------------------------
+setenv UNRES_BIN /users2/adasko/unres/build/bin/unresCSA_ifort_4P.exe
+setenv LD_LIBRARY_PATH /users/software/mpich2-1.4.1p1_intel/lib:$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 SCCORPAR $DD/sccor_am1_pawel.dat
+setenv SCPPAR $DD/scp.parm
+setenv PATTERN $DD/patterns.cart
+setenv PRINT_PARM NO
+#-----------------------------------------------------------------------------
+
+$MPIRUN -rmk pbs $UNRES_BIN