X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=examples%2FUNRES-Dock%2Foutput%2Fstart_cluster.mat;fp=examples%2FUNRES-Dock%2Foutput%2Fstart_cluster.mat;h=ebb93ca7b7febe4841950a8d9634b4a9f7f05406;hb=018446aca1e32faf80f41e818acbfc61e5d872c9;hp=0000000000000000000000000000000000000000;hpb=88d4f45c783f3644ff7ae49572b7b609ef3c9617;p=unres.git

diff --git a/examples/UNRES-Dock/output/start_cluster.mat b/examples/UNRES-Dock/output/start_cluster.mat
new file mode 100644
index 0000000..ebb93ca
--- /dev/null
+++ b/examples/UNRES-Dock/output/start_cluster.mat
@@ -0,0 +1,47 @@
+#PBS -N test
+#PBS -q dell
+#PBS -l nodes=1:ppn=12
+#PBS -l walltime=1:00:00
+
+setenv MPIRUN "/users/software/mpich2-1.4.1p1_intel/bin/mpirun "
+setenv NPROCS `cat $PBS_NODEFILE | wc -l`
+
+cd $PBS_O_WORKDIR
+
+setenv POT GB
+setenv INPUT cluster
+setenv INTIN wham
+setenv OUTPUT dimer
+setenv PDB CART
+setenv COORD CX
+setenv PRINTCOOR PRINT_PDB
+#--------------------------------------------------------
+setenv CLUSTER_BIN /users2/vetinari/unres_hom_m/unres/build/bin/cluster_wham-mult_ifort_MPI_E0LL2Y.exe
+
+
+setenv LD_LIBRARY_PATH /users/software/mpich2-1.4.1p1_intel/lib:$LD_LIBRARY_PATH
+#-----------------------------------------------------------------------------
+setenv DD /users2/vetinari/unres_hom_m/unres/PARAM
+setenv BONDPAR $DD/bond_AM1_ext_dum.parm
+setenv THETPAR $DD/pot_theta_G631_DIL_ext.parm
+setenv THETPARPDB $DD/thetaml_ext.5parm
+setenv ROTPAR $DD/rotamers_AM1_aura_ext.10022007.parm
+setenv ROTPARPDB $DD/scgauss_ext.parm
+setenv TORPAR $DD/tor_opt_iter1_7p_old-ext.parm
+setenv TORDPAR $DD/pot_tord_G631_DIL_ext.parm
+setenv ELEPAR $DD/electr_631Gdp_ext.parm
+setenv SIDEPAR ${DD}/sc_GB_opt_iter1_7p_old-ext_lip.parm
+setenv FOURIER $DD/fourier_opt_iter1_7p_old-ext.parm
+setenv SCPPAR $DD/scp_ext.parm
+setenv SCCORPAR $DD/sccor_am1_pawel_ext.dat
+setenv LIPTRANPAR $DD/Lip_tran_initial_ext.parm
+setenv PATTERN $DD/patterns.cart
+#setenv PRINT_PARM NO
+setenv CONTFUNC GB
+setenv SIDEP $DD/contact_ext.3.parm
+setenv SCRATCHDIR .
+
+
+#----------------------------------------------------------------------------
+$MPIRUN -rmk pbs $CLUSTER_BIN
+