Merge branch 'prerelease-3.2.1' into czarek

[unres.git] / examples / unres / CSA / 4P / start.mat

diff --git a/examples/unres/CSA/4P/start.mat b/examples/unres/CSA/4P/start.mat
new file mode 100755 (executable)
index 0000000..bb5b966
--- /dev/null
+++ b/examples/unres/CSA/4P/start.mat
@@ -0,0 +1,35 @@
+#PBS -N global_1l2y_csa
+#PBS -q special
+#PBS -l nodes=8:ppn=4
+#PBS -l walltime=168:00:00
+
+setenv MPIRUN "/users/software/mpich2-1.4.1p1_gnu/bin/mpirun "
+setenv NPROCS `cat $PBS_NODEFILE | wc -l`
+
+cd $PBS_O_WORKDIR
+
+setenv FGPROCS 1
+setenv POT GB
+setenv PREFIX 1l2y_csa
+setenv OUT1FILE NO
+#-----------------------------------------------------------------------------
+setenv UNRES_BIN /users2/czarek/UNRES/GIT/unres/bin/unres/CSA/unres_csa_gfort_MPICH_4P.exe
+setenv LD_LIBRARY_PATH /users/software/mpich2-1.4.1p1_gnu/lib:$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 SCPPAR $DD/scp.parm
+setenv PATTERN $DD/patterns.cart
+setenv PRINT_PARM NO
+#-----------------------------------------------------------------------------
+
+$MPIRUN -rmk pbs $UNRES_BIN
+