Naprawienie wham'a oraz wprowadzenie SCcorr do CSA

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

diff --git a/examples/unres/CSA/4P/start.mat b/examples/unres/CSA/4P/start.mat
index bb5b966..e4e4073 100755 (executable)
--- a/examples/unres/CSA/4P/start.mat
+++ b/examples/unres/CSA/4P/start.mat
@@ -1,9 +1,9 @@
 #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/software/mpich2-1.4.1p1_gnu/bin/mpirun "
+setenv MPIRUN "/users/software/mpich2-1.4.1p1_intel/bin/mpirun "
 setenv NPROCS `cat $PBS_NODEFILE | wc -l`
 
 cd $PBS_O_WORKDIR
@@ -13,8 +13,8 @@ setenv POT GB
 setenv PREFIX 1l2y_csa
 setenv OUT1FILE NO
 #-----------------------------------------------------------------------------
-setenv UNRES_BIN /users2/czarek/UNRES/GIT/unres/bin/unres/CSA/unres_csa_gfort_MPICH_4P.exe
-setenv LD_LIBRARY_PATH /users/software/mpich2-1.4.1p1_gnu/lib:$LD_LIBRARY_PATH
+setenv 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
@@ -25,7 +25,8 @@ 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/rotcorr_AM1.parm
+setenv SCCORPAR $DD/sccor_am1_pawel.dat
 setenv SCPPAR $DD/scp.parm
 setenv PATTERN $DD/patterns.cart
 setenv PRINT_PARM NO