fixes for unres/src_MIN build in ifort

diff --git a/CMakeLists.txt b/CMakeLists.txt
index 87e9524..ccb41f8 100644 (file)
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -55,6 +55,9 @@ option(UNRES_WITH_MPI "Choose whether or not to use MPI library" ON )
 # MPI stuff
 #=================================
 
+# Note for the future - use finde package to get MPI 
+#find_package(MPI)
+
 if(MPIF_LOCAL_DIR)
   find_library(MPIF_LIBRARY NAMES libmpich.a  NO_DEFAULT_PATH  PATHS  ${MPIF_LOCAL_DIR}/lib)
   find_path( MPIF_INCLUDE_DIRECTORIES  NAMES mpif.h  NO_DEFAULT_PATH  PATHS  ${MPIF_LOCAL_DIR}/include  )

diff --git a/source/unres/src_MIN/CMakeLists.txt b/source/unres/src_MIN/CMakeLists.txt
index 639a366..ddb6896 100644 (file)
--- a/source/unres/src_MIN/CMakeLists.txt
+++ b/source/unres/src_MIN/CMakeLists.txt
@@ -15,6 +15,7 @@ set(UNRES_MIN_SRC0
        checkder_p.F 
        convert.f 
        econstr_local.F
+       geomout_min.F
        initialize_p.F 
        intcartderiv.F
        intcor.f 
@@ -28,6 +29,7 @@ set(UNRES_MIN_SRC0
        pinorm.f 
        printmat.f 
        randgens.f 
+       readrtns_min.F
        rescode.f 
        rmdd.f 
        sumsld.f 
@@ -90,7 +92,7 @@ set(UNRES_MIN_PP_SRC
        ran.f
        rattle.F 
        readpdb.F 
-       readrtns_CSA.F 
+       readrtns_min.F
        regularize.F
        rmdd.f 
        rmsd.F 
@@ -110,16 +112,15 @@ set(UNRES_MIN_PP_SRC
 # Set comipiler flags for different sourcefiles  
 #================================================
 if (Fortran_COMPILER_NAME STREQUAL "ifort")
-  set(FFLAGS0 "-ip -w" ) 
+  find_package (Threads)
+  set(FFLAGS0 "-g -ip -w" ) 
   set(FFLAGS1 "-w -g -d2 -CA -CB" ) 
   set(FFLAGS2 "-w -g -00 ")
-  #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
-  set(FFLAGS3 "-w -ipo " )
+  set(FFLAGS3 "-g -w -ipo " )
 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
   set(FFLAGS0 " " ) 
-  set(FFLAGS1 "-g " ) 
-  set(FFLAGS2 " ")
-  #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
+  set(FFLAGS1 "-g -C" ) 
+  set(FFLAGS2 "-g -O0 ")
   set(FFLAGS3 "-O3" )
 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
 
@@ -164,7 +165,7 @@ set(UNRES_BIN "unres_min_${Fortran_COMPILER_NAME}.exe")
 #=========================================
 # Set full unres MIN sources
 #=========================================
-set(UNRES_MIN_SRCS ${UNRES_MIN_SRC0} ${UNRES_MIN_SRC3} cinfo.f )
+set(UNRES_MIN_SRCS ${UNRES_MIN_SRC0} ${UNRES_MIN_SRC1} ${UNRES_MIN_SRC2} ${UNRES_MIN_SRC3} cinfo.f )
 
 #=========================================
 # Build the binary
@@ -172,6 +173,10 @@ set(UNRES_MIN_SRCS ${UNRES_MIN_SRC0} ${UNRES_MIN_SRC3} cinfo.f )
 add_executable(UNRES_BIN-MIN ${UNRES_MIN_SRCS} )
 set_target_properties(UNRES_BIN-MIN PROPERTIES OUTPUT_NAME ${UNRES_BIN})
 
+if (Fortran_COMPILER_NAME STREQUAL "ifort")
+  target_link_libraries (UNRES_BIN-MIN ${CMAKE_THREAD_LIBS_INIT})
+endif (Fortran_COMPILER_NAME STREQUAL "ifort")
+
 #set_property(TARGET ${UNRES_BIN} PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin/unres/MD )
 
 #=========================================