X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2FCMakeLists.txt;h=d9139bbab9e2a7525ac701758ffa9426bcfacaca;hb=5786bb7257b28db7c6c6728c175346010aa7682c;hp=5f4d2735f54d840a2d15525693775e075b1694aa;hpb=d3c4b8d75beab47498f71c6b7ec013c021a163cc;p=unres.git

diff --git a/source/unres/src_MD/CMakeLists.txt b/source/unres/src_MD/CMakeLists.txt
index 5f4d273..d9139bb 100644
--- a/source/unres/src_MD/CMakeLists.txt
+++ b/source/unres/src_MD/CMakeLists.txt
@@ -117,7 +117,6 @@ set(UNRES_MD_PP_SRC
 	MP.F 
 	MREMD.F 
 	parmread.F 
-	prng_32.F 
 	q_measure1.F 
 	q_measure3.F 
 	q_measure.F
@@ -176,14 +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")
 
 #=========================================
@@ -215,7 +214,9 @@ if (UNRES_WITH_MPI)
   set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI") 
 endif(UNRES_WITH_MPI)
 
+#=========================================
 # Apply preprocesor flags to *.F files
+#=========================================
 set_property(SOURCE ${UNRES_MD_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )  
 
 
@@ -297,7 +298,7 @@ target_link_libraries( UNRES_BIN-MD xdrf )
 #  test_single_ala.sh
 #=========================================
 
-FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh
+FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
 "#!/bin/sh
 export POT=GB
 export PREFIX=ala10
@@ -320,15 +321,25 @@ export PATTERN=$DD/patterns.cart
 $UNRES_BIN
 ")
 
+#
+# File permissions workaround
+#
+FILE(	COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh 
+	DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
+	FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
+)
+
+
+
 #=========================================
 #  ala10.inp
 #=========================================
 
 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 MDPDB
+reset_moment=1000 reset_vel=1000
 WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873            &
 WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000        &
 WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000    &
@@ -352,9 +363,13 @@ XAAAAAAAAAAX
 # Add tests
 
 if(NOT UNRES_WITH_MPI)
-
+                  
   add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
 
+else(NOT UNRES_WITH_MPI)
+
+
+  add_test(NAME UNRES_MD_MPI_Ala10 COMMAND mpiexec -boot ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
 
 endif(NOT UNRES_WITH_MPI)