X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2FCMakeLists.txt;h=d9139bbab9e2a7525ac701758ffa9426bcfacaca;hb=173689c4abeaff1b8dd9181b5c327b6099c7916f;hp=568af70789181dc1ba1f1501e1705ef221991e52;hpb=a2a2bbec401db09646854021b531a1a29ecc0504;p=unres.git

diff --git a/source/unres/src_MD/CMakeLists.txt b/source/unres/src_MD/CMakeLists.txt
index 568af70..d9139bb 100644
--- a/source/unres/src_MD/CMakeLists.txt
+++ b/source/unres/src_MD/CMakeLists.txt
@@ -175,14 +175,14 @@ set_property(SOURCE ${UNRES_MD_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
 #=========================================
 if(UNRES_MD_FF STREQUAL "GAB" )
   # set preprocesor flags   
-  set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
+  set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
 
 #=========================================
 #  Settings for E0LL2Y force field
 #=========================================
 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
   # set preprocesor flags   
-  set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" )
+  set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DSCCORPDB" )
 endif(UNRES_MD_FF STREQUAL "GAB")
 
 #=========================================
@@ -337,7 +337,7 @@ FILE(	COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
 
 file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
 "ala10 unblocked
-SEED=-1111333 MD ONE_LETTER rescale_mode=2 PDBOUT
+SEED=-1111333 MD ONE_LETTER rescale_mode=2 
 nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0          &
 reset_moment=1000 reset_vel=1000
 WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873            &
@@ -369,7 +369,7 @@ if(NOT UNRES_WITH_MPI)
 else(NOT UNRES_WITH_MPI)
 
 
-  add_test(NAME UNRES_MD_MPI_Ala10 COMMAND mpirun -np 1 ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
+  add_test(NAME UNRES_MD_MPI_Ala10 COMMAND mpiexec -boot ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
 
 endif(NOT UNRES_WITH_MPI)