UNRES-Dock example output

[unres.git] / examples / UNRES-Dock / start_unres_example.mat

diff --git a/examples/UNRES-Dock/start_unres_example.mat b/examples/UNRES-Dock/start_unres_example.mat
index b7a05e2..d1a86dd 100644 (file)
--- a/examples/UNRES-Dock/start_unres_example.mat
+++ b/examples/UNRES-Dock/start_unres_example.mat
@@ -1,6 +1,6 @@
 #PBS -N test
 #PBS -q dell
-#PBS -l nodes=4:ppn=12
+#PBS -l nodes=8:ppn=12
 #PBS -l walltime=48:00:00
 
 setenv MPIRUN "/users/software/mpich2-1.4.1p1_intel/bin/mpirun "
@@ -8,16 +8,16 @@ setenv NPROCS `cat $PBS_NODEFILE | wc -l`
 
 cd $PBS_O_WORKDIR
 
-setenv FGPROCS 2
+setenv FGPROCS 4
 setenv POT GB
 setenv PREFIX unres_dock
 setenv OUT1FILE YES
 #--------------------------------------------------------
-setenv UNRES_BIN /users2/vetinari/unres_hom_m/unres//bin/unresMD-mult_ifort_MPI_E0LL2Y.exe
+setenv UNRES_BIN UUU/build/bin/unresMD-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//unres/PARAM
+setenv DD UUU/PARAM
 setenv BONDPAR $DD/bond_AM1_ext_dum.parm
 setenv THETPAR $DD/pot_theta_G631_DIL_ext.parm
 setenv THETPARPDB $DD/thetaml_ext.5parm