switched to CMake FindMPI module in all source files that use MPI

[unres.git] / source / unres / src_MD / CMakeLists.txt

diff --git a/source/unres/src_MD/CMakeLists.txt b/source/unres/src_MD/CMakeLists.txt
index b041904..f0f1123 100644 (file)
--- a/source/unres/src_MD/CMakeLists.txt
+++ b/source/unres/src_MD/CMakeLists.txt
@@ -59,6 +59,7 @@ set(UNRES_MD_SRC0
        parmread.F 
        pinorm.f 
        printmat.f 
+       prng_32.F
        q_measure.F 
        randgens.f 
        rattle.F 
@@ -78,17 +79,9 @@ set(UNRES_MD_SRC0
        timing.F
        thread.F 
        unres.F
+       ssMD.F
 )
 
-if(Fortran_COMPILER_NAME STREQUAL "ifort")
-  set(UNRES_MD_SRC0 ${UNRES_MD_SRC0} prng.f ) 
-elseif(Fortran_COMPILER_NAME STREQUAL "mpif90")
-  set(UNRES_MD_SRC0 ${UNRES_MD_SRC0} prng.f )
-else()
-  set(UNRES_MD_SRC0 ${UNRES_MD_SRC0} prng_32.F )
-endif (Fortran_COMPILER_NAME STREQUAL "ifort")
-
-
 set(UNRES_MD_SRC3 
        energy_p_new_barrier.F 
        energy_p_new-sep_barrier.F 
@@ -119,6 +112,7 @@ set(UNRES_MD_PP_SRC
        MP.F 
        MREMD.F 
        parmread.F 
+       prng_32.F
        q_measure1.F 
        q_measure3.F 
        q_measure.F
@@ -136,11 +130,6 @@ set(UNRES_MD_PP_SRC
        proc_proc.c 
 ) 
 
-
-if(NOT Fortran_COMPILER_NAME STREQUAL "ifort")
-  set(UNRES_MD_PP_SRC ${UNRES_MD_PP_SRC} prng_32.F) 
-endif(NOT Fortran_COMPILER_NAME STREQUAL "ifort")
-
 #================================================
 # Set comipiler flags for different sourcefiles  
 #================================================
@@ -161,10 +150,10 @@ endif (Fortran_COMPILER_NAME STREQUAL "ifort")
 
 # Add MPI compiler flags
 if(UNRES_WITH_MPI)
-  set(FFLAGS0 "${FFLAGS0} -I${MPIF_INCLUDE_DIRECTORIES}")
-  set(FFLAGS1 "${FFLAGS1} -I${MPIF_INCLUDE_DIRECTORIES}")
-  set(FFLAGS2 "${FFLAGS2} -I${MPIF_INCLUDE_DIRECTORIES}")
-  set(FFLAGS3 "${FFLAGS3} -I${MPIF_INCLUDE_DIRECTORIES}")
+  set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}")
+  set(FFLAGS1 "${FFLAGS1} -I${MPI_Fortran_INCLUDE_PATH}")
+  set(FFLAGS2 "${FFLAGS2} -I${MPI_Fortran_INCLUDE_PATH}")
+  set(FFLAGS3 "${FFLAGS3} -I${MPI_Fortran_INCLUDE_PATH}")
 endif(UNRES_WITH_MPI)
 
 set_property(SOURCE ${UNRES_MD_SRC0} APPEND PROPERTY COMPILE_FLAGS ${FFLAGS0} )
@@ -217,6 +206,13 @@ if (UNRES_WITH_MPI)
 endif(UNRES_WITH_MPI)
 
 #=========================================
+# Add 64-bit specific preprocessor flags
+#=========================================
+if (architektura STREQUAL "64")
+  set(CPPFLAGS "${CPPFLAGS} -DAMD64")
+endif (architektura STREQUAL "64")
+
+#=========================================
 # Apply preprocesor flags to *.F files
 #=========================================
 set_property(SOURCE ${UNRES_MD_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )  
@@ -285,7 +281,7 @@ set_target_properties(UNRES_BIN-MD PROPERTIES OUTPUT_NAME ${UNRES_BIN})
 #=========================================
 # link MPI library (libmpich.a)  
 if(UNRES_WITH_MPI)
-  target_link_libraries( UNRES_BIN-MD ${MPIF_LIBRARIES} )
+  target_link_libraries( UNRES_BIN-MD ${MPI_Fortran_LIBRARIES} )
 endif(UNRES_WITH_MPI)
 # link libxdrf.a 
 #message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
@@ -333,7 +329,7 @@ export ELEPAR=$DD/electr_631Gdp.parm
 export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
 export SCPPAR=$DD/scp.parm
-export SCCORPAR=$DD/rotcorr_AM1.parm
+export SCCORPAR=$DD/sccor_pdb_shelly.dat
 export PATTERN=$DD/patterns.cart
 #-----------------------------------------------------------------------------
 $UNRES_BIN