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##################################################### |
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# Makefile for libmdtools (bundled with OOPSE) # |
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##################################################### |
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# You should not change anything here. # |
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##################################################### |
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|
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# No make rules by default |
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.SUFFIXES : .c .cpp .F90 .hpp .h $(O) |
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|
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# Extension of object files |
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O=@OBJEXT@ |
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|
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# Extension of executables |
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EXE=@EXEEXT@ |
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|
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# Bourn shell |
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SHELL=/bin/sh |
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|
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# Path prefix for installation links |
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PREFIX=@prefix@ |
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|
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# List of subdirectories |
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SUBDIRS=@SUBDIRS@ |
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|
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# Location of the oopse home |
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OOPSE_HOME=@OOPSE_HOME@ |
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|
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FORCE_PARAM_DIR=@OOPSE_HOME@/share/forceFields/ |
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SAMPLE_SIM_DIR=@OOPSE_HOME@/share/samples/ |
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|
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# SPRNG library path |
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SPRNG_LIBDIR=@SPRNG_LIBDIR@ |
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|
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# SPRNG library |
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SPRNG_LIB=@SPRNG_LIB@ |
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|
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# SPRNG include path |
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SPRNG_INC=@SPRNG_INC@ |
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|
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# MPICH library path |
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MPI_LIBDIR=@MPI_LIBDIR@ |
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|
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# MPICH library |
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MPI_LIB=@MPI_LIB@ |
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|
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# MPICH include path |
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MPI_INC=@MPI_INC@ |
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|
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# MODDIRFLAG |
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MODDIRFLAG=@MODDIRFLAG@ |
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|
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# Compiler dependent Fortran module |
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FLIBS_EXTRA = @F90LIBS@ |
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|
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# Location of yacc (or its substitution) |
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YACC=@YACC@ |
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|
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#location of lex |
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LEX=@LEX@ |
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|
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# C compiler |
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CC=@CC@ |
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|
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# C++ compiler |
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|
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CXX=@CXX@ |
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|
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# F90 compiler |
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F90=@F90@ |
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|
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# ar |
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AR=@AR@ |
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|
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# ranlib |
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RANLIB=@RANLIB@ |
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|
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# rm |
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RM=rm -f |
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|
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# soft link |
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LN_S=@LN_S@ |
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|
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# BSD install |
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INSTALL=@INSTALL@ |
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INSTALL_PROGRAM=@INSTALL_PROGRAM@ |
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INSTALL_DATA=@INSTALL_DATA@ |
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MKINSTALLDIRS=@MKINSTALLDIRS@ |
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|
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# CPP flags |
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CPPFLAGS=@CPPFLAGS@ |
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|
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# C flags |
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CFLAGS_C=@CFLAGS@ |
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|
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# C++ flags |
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CXXFLAGS_C=@CXXFLAGS@ |
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|
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# C++ template flags |
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OOPSE_TEMPLATE_FLAGS=@OOPSE_TEMPLATE_FLAGS@ |
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|
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# C++ namespace flags |
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EXTRA_CC_FLAG=@EXTRA_CC_FLAG@ |
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|
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# Preprocessor flag for fortran |
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PREPFLAG=@PREPFLAG@ |
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|
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# Preprocessor define flag for fortran |
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PREPDEFFLAG=@PREPDEFFLAG@ |
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|
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# Fortran flags |
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FFLAGS_C=@FFLAGS@ |
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|
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# Fortran90 flags |
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F90FLAGS_C=@F90FLAGS@ |
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|
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# LDFLAGS |
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LDFLAGS=@LDFLAGS@ |
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|
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# First do compile-time flags: |
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|
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DECLARE=-DFRC_PATH="$(FORCE_PARAM_DIR)" |
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MPI_DECLARE=-DIS_MPI |
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|
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# include paths starting with "." are all relative to the SUBDIRS!!! |
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|
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INCLUDES= -I.. -I../../libBASS $(SPRNG_INC) |
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MPI_INCLUDES= -I$(MPI_INC) |
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F90_INCLUDES= -I/usr/local/include |
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|
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CFLAGS=$(CFLAGS_C) $(INCLUDES) $(DECLARE) $(MPI_INCLUDES) $(FUNCWRAP) |
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CXXFLAGS=$(CXXFLAGS_C) $(OOPSE_TEMPLATE_FLAGS) $(EXTRA_CC_FLAG) $(INCLUDES) $(DECLARE) $(FUNCWRAP) |
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FFLAGS=$(PREPFLAG) $(FFLAGS_C) |
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F90FLAGS=$(PREPFLAG) $(F90FLAGS_C) $(F90_INCLUDES) |
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DEPFLAGS=$(CFLAGS_C) -I. -I../libBASS $(SPRNG_INC) $(MPI_INCLUDES) |
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|
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MPI_CFLAGS=$(CFLAGS) $(MPI_INCLUDES) $(MPI_DECLARE) |
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MPI_CXXFLAGS=$(CXXFLAGS) $(MPI_INCLUDES) $(MPI_DECLARE) |
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MPI_F90FLAGS=$(F90FLAGS) $(PREPDEFFLAG)$(MPI_DECLARE) $(MPI_INCLUDES) |
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|
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SRC_DIR := .. |
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|
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# Then do the compile rules: |
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|
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obj/%.o: %.F90 |
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cd obj; $(F90) $(F90FLAGS) -c $(SRC_DIR)/$< |
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|
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MPIobj/%.o: %.F90 |
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cd MPIobj; $(F90) $(MPI_F90FLAGS) -c $(SRC_DIR)/$< |
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|
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obj/%.o: %.cpp |
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cd obj; $(CXX) $(CXXFLAGS) -c $(SRC_DIR)/$< |
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|
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MPIobj/%.o: %.cpp |
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cd MPIobj; $(CXX) $(MPI_CXXFLAGS) -c $(SRC_DIR)/$< |
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|
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obj/%.o: %.c |
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cd obj; $(CC) $(CFLAGS) -c $(SRC_DIR)/$< |
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|
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MPIobj/%.o: %.c |
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cd MPIobj; $(CC) $(MPI_CFLAGS) -c $(SRC_DIR)/$< |
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|
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# Then list what we have to compile |
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|
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C_FILES = \ |
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$(DIR)/mpiForceField.c \ |
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$(DIR)/fInfo.c |
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|
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CXX_FILES = \ |
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$(DIR)/Atom.cpp \ |
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$(DIR)/Bend.cpp \ |
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$(DIR)/BendExtensions.cpp \ |
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$(DIR)/Bond.cpp \ |
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$(DIR)/BondExtensions.cpp \ |
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$(DIR)/DirectionalAtom.cpp \ |
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$(DIR)/DumpWriter.cpp \ |
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$(DIR)/DumpReader.cpp \ |
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$(DIR)/Exclude.cpp \ |
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$(DIR)/InitializeFromFile.cpp \ |
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$(DIR)/LJFF.cpp \ |
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$(DIR)/EAM_FF.cpp \ |
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$(DIR)/WATER.cpp \ |
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$(DIR)/SimInfo.cpp \ |
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$(DIR)/SimSetup.cpp \ |
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$(DIR)/StatWriter.cpp \ |
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$(DIR)/Integrator.cpp \ |
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$(DIR)/Thermo.cpp \ |
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$(DIR)/GhostBend.cpp \ |
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$(DIR)/Torsion.cpp \ |
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$(DIR)/TorsionExtensions.cpp \ |
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$(DIR)/DUFF.cpp \ |
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$(DIR)/randomSPRNG.cpp \ |
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$(DIR)/fortranWrappers.cpp \ |
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$(DIR)/ForceFields.cpp \ |
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$(DIR)/Molecule.cpp \ |
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$(DIR)/NPTf.cpp \ |
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$(DIR)/NPTi.cpp \ |
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$(DIR)/NPTxyz.cpp \ |
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$(DIR)/NVT.cpp \ |
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$(DIR)/SimState.cpp \ |
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$(DIR)/ZConstraint.cpp \ |
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$(DIR)/ZConsWriter.cpp \ |
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$(DIR)/mdProfile.cpp \ |
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$(DIR)/GenericData.cpp \ |
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$(DIR)/mpiSimulation.cpp \ |
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$(DIR)/NLModel0.cpp \ |
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$(DIR)/NLModel1.cpp \ |
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$(DIR)/Constraint.cpp \ |
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$(DIR)/SimpleBoundCons.cpp \ |
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$(DIR)/LinearCons.cpp \ |
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$(DIR)/NonlinearCons.cpp \ |
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$(DIR)/ConstraintList.cpp \ |
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$(DIR)/Minimizer1D.cpp \ |
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$(DIR)/ConjugateMinimizer.cpp \ |
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$(DIR)/Utility.cpp \ |
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$(DIR)/OOPSEMinimizerBase.cpp |
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|
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F90_FILES= \ |
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$(DIR)/definitions_module.F90 \ |
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$(DIR)/status_module.F90 \ |
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$(DIR)/atype_module.F90 \ |
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$(DIR)/calc_dipole_dipole.F90 \ |
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$(DIR)/calc_charge_charge.F90 \ |
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$(DIR)/calc_reaction_field.F90 \ |
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$(DIR)/calc_LJ_FF.F90 \ |
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$(DIR)/calc_eam.F90 \ |
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$(DIR)/calc_sticky_pair.F90 \ |
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$(DIR)/do_Forces.F90 \ |
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$(DIR)/vector_class.F90 \ |
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$(DIR)/simulation_module.F90 \ |
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$(DIR)/wrappers.F90 \ |
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$(DIR)/neighborLists.F90 \ |
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$(DIR)/calc_gb.F90 \ |
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$(DIR)/force_globals.F90 \ |
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$(DIR)/mpiSimulation_module.F90 \ |
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$(DIR)/notifyCutoffs.F90 \ |
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$(DIR)/timing.F90 \ |
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$(DIR)/oopseMPI_module.F90 |
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|
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DIR:=. |
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C_SRCS := $(C_FILES) |
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CXX_SRCS := $(CXX_FILES) |
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F90_SRCS := $(F90_FILES) |
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SRCS := $(C_SRCS) $(CXX_SRCS) $(F90_SRCS) |
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|
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DIR:=obj |
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C_OBJS := $(C_FILES:.c=.o) |
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CXX_OBJS := $(CXX_FILES:.cpp=.o) |
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F90_OBJS := $(F90_FILES:.F90=.o) |
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OBJS := $(C_OBJS) $(CXX_OBJS) $(F90_OBJS) |
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|
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DIR:=MPIobj |
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C_MPIOBJS := $(C_FILES:.c=.o) |
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CXX_MPIOBJS := $(CXX_FILES:.cpp=.o) |
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F90_MPIOBJS := $(F90_FILES:.F90=.o) |
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MPIOBJS := $(C_MPIOBJS) $(CXX_MPIOBJS) $(F90_MPIOBJS) |
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|
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LIBSUBDIRS = \ |
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obj \ |
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MPIobj |
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|
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# Possible make targets: |
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|
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all: libmdtools.a libmdtools_MPI.a |
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|
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libmdtools.a: $(OBJS) |
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$(RM) $@ |
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$(AR) cr $@ $(OBJS) |
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$(RANLIB) $@ |
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|
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libmdtools_MPI.a: $(MPIOBJS) |
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$(RM) $@ |
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$(AR) cr $@ $(MPIOBJS) |
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$(RANLIB) $@ |
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|
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.PHONY : clean |
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|
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clean : dummy |
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for i in $(LIBSUBDIRS); do \ |
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(cd $$i; $(RM) *.o *.mod) || exit 1; \ |
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done |
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$(RM) libmdtools.a libmdtools_MPI.a *.o *.mod *~ Make.temp Make.ftemp |
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|
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distclean : dummy |
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for i in $(LIBSUBDIRS); do \ |
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(cd $$i; $(RM) *.o *.mod) || exit 1; \ |
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done |
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$(RM) libmdtools.a libmdtools_MPI.a *.o *.mod *~ Make.temp Make.ftemp |
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|
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depend : Make.dep |
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|
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Make.dep : |
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echo "Only C dependencies are made automagically!" |
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echo "# DO NOT DELETE THIS LINE - used by make depend" > Make.dep |
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$(CC) $(DEPFLAGS) -MM $(C_SRCS) \ |
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| sed 's/\.o:/\$$(O)\ :/g' > Make.temp |
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$(CXX) $(DEPFLAGS) -MM $(CXX_SRCS) \ |
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| sed 's/\.o:/\$$(O)\ :/g' >> Make.temp |
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cat Make.temp | sed 's/^[a-zA-Z0-9]/obj\/&/g' >> Make.dep |
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cat Make.temp | sed 's/^[a-zA-Z0-9]/MPIobj\/&/g' >> Make.dep |
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# ../scripts/sfmakedepend -I $(MPI_F90_MODS) -d obj -f ./Make.ftemp -h *.F90 |
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# ../scripts/sfmakedepend -I $(MPI_F90_MODS) -d MPIobj -f ./Make.ftemp -h *.F90 |
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# cat Make.ftemp | sed 's/\.o:/\$$(O)\ :/g' >> Make.dep |
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$(RM) Make.ftemp Make.temp |
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|
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install : dummy |
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|
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links : dummy |
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|
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tests : dummy |
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|
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dummy : |
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|
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include Make.dep |
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|
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obj/definitions_module$(O): ./definitions_module.F90 |
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|
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obj/vector_class$(O): ./vector_class.F90 |
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|
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obj/status_module$(O): ./status_module.F90 |
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|
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obj/force_globals$(O): ./force_globals.F90 \ |
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obj/definitions_module$(O) |
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|
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obj/neighborLists$(O): ./neighborLists.F90 \ |
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obj/definitions_module$(O) |
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|
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obj/calc_sticky_pair$(O): ./calc_sticky_pair.F90 \ |
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obj/definitions_module$(O) \ |
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obj/simulation_module$(O) \ |
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obj/force_globals$(O) |
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|
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obj/calc_eam$(O): ./calc_eam.F90 \ |
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obj/definitions_module$(O) \ |
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obj/atype_module$(O) \ |
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obj/simulation_module$(O) \ |
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obj/vector_class$(O) \ |
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obj/force_globals$(O) \ |
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obj/status_module$(O) |
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|
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obj/calc_gb$(O): ./calc_gb.F90 \ |
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obj/definitions_module$(O) \ |
| 342 |
obj/simulation_module$(O) \ |
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obj/force_globals$(O) |
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|
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obj/atype_module$(O): ./atype_module.F90 \ |
| 346 |
obj/definitions_module$(O) \ |
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obj/vector_class$(O) |
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|
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obj/simulation_module$(O): ./simulation_module.F90 \ |
| 350 |
obj/definitions_module$(O) \ |
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obj/vector_class$(O) \ |
| 352 |
obj/force_globals$(O) \ |
| 353 |
obj/atype_module$(O) \ |
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obj/neighborLists$(O) |
| 355 |
|
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obj/calc_LJ_FF$(O): ./calc_LJ_FF.F90 \ |
| 357 |
obj/definitions_module$(O) \ |
| 358 |
obj/atype_module$(O) \ |
| 359 |
obj/simulation_module$(O) \ |
| 360 |
obj/vector_class$(O) \ |
| 361 |
obj/force_globals$(O) |
| 362 |
|
| 363 |
obj/calc_reaction_field$(O): ./calc_reaction_field.F90 \ |
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obj/definitions_module$(O) \ |
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obj/vector_class$(O) \ |
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obj/atype_module$(O) \ |
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obj/simulation_module$(O) \ |
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obj/force_globals$(O) |
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|
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obj/calc_dipole_dipole$(O): ./calc_dipole_dipole.F90 \ |
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obj/definitions_module$(O) \ |
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obj/atype_module$(O) \ |
| 373 |
obj/simulation_module$(O) \ |
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obj/force_globals$(O) \ |
| 375 |
obj/vector_class$(O) |
| 376 |
|
| 377 |
obj/calc_charge_charge$(O): ./calc_charge_charge.F90 \ |
| 378 |
obj/definitions_module$(O) \ |
| 379 |
obj/atype_module$(O) \ |
| 380 |
obj/simulation_module$(O) \ |
| 381 |
obj/force_globals$(O) \ |
| 382 |
obj/vector_class$(O) |
| 383 |
|
| 384 |
obj/do_Forces$(O): ./do_Forces.F90 \ |
| 385 |
obj/definitions_module$(O) \ |
| 386 |
obj/atype_module$(O) \ |
| 387 |
obj/simulation_module$(O) \ |
| 388 |
obj/neighborLists$(O) \ |
| 389 |
obj/calc_LJ_FF$(O) \ |
| 390 |
obj/calc_sticky_pair$(O) \ |
| 391 |
obj/calc_dipole_dipole$(O) \ |
| 392 |
obj/calc_reaction_field$(O) \ |
| 393 |
obj/calc_gb$(O) \ |
| 394 |
obj/force_globals$(O) \ |
| 395 |
obj/vector_class$(O) |
| 396 |
|
| 397 |
obj/notifyCutoffs$(O): ./notifyCutoffs.F90 \ |
| 398 |
obj/definitions_module$(O) \ |
| 399 |
obj/atype_module$(O) \ |
| 400 |
obj/calc_LJ_FF$(O) \ |
| 401 |
obj/calc_eam$(O) \ |
| 402 |
obj/calc_dipole_dipole$(O) \ |
| 403 |
obj/calc_reaction_field$(O) \ |
| 404 |
obj/do_Forces$(O) |
| 405 |
|
| 406 |
obj/wrappers$(O): ./wrappers.F90 \ |
| 407 |
obj/definitions_module$(O) \ |
| 408 |
obj/atype_module$(O) \ |
| 409 |
obj/simulation_module$(O) \ |
| 410 |
obj/calc_sticky_pair$(O) \ |
| 411 |
obj/calc_gb$(O) \ |
| 412 |
obj/do_Forces$(O) \ |
| 413 |
obj/notifyCutoffs$(O) |
| 414 |
|
| 415 |
obj/timing$(O): ./timing.F90 \ |
| 416 |
obj/do_Forces$(O) |
| 417 |
|
| 418 |
|
| 419 |
|
| 420 |
#MPI dependencies: |
| 421 |
|
| 422 |
MPIobj/definitions_module$(O): ./definitions_module.F90 |
| 423 |
|
| 424 |
MPIobj/vector_class$(O): ./vector_class.F90 |
| 425 |
|
| 426 |
MPIobj/status_module$(O): ./status_module.F90 |
| 427 |
|
| 428 |
MPIobj/oopseMPI_module$(O): ./oopseMPI_module.F90 |
| 429 |
|
| 430 |
MPIobj/mpiSimulation_module$(O): ./mpiSimulation_module.F90 \ |
| 431 |
MPIobj/oopseMPI_module$(O) |
| 432 |
|
| 433 |
MPIobj/force_globals$(O): ./force_globals.F90 \ |
| 434 |
MPIobj/mpiSimulation_module$(O) \ |
| 435 |
MPIobj/definitions_module$(O) |
| 436 |
|
| 437 |
MPIobj/neighborLists$(O): ./neighborLists.F90 \ |
| 438 |
MPIobj/definitions_module$(O) \ |
| 439 |
MPIobj/mpiSimulation_module$(O) |
| 440 |
|
| 441 |
MPIobj/calc_sticky_pair$(O): ./calc_sticky_pair.F90 \ |
| 442 |
MPIobj/definitions_module$(O) \ |
| 443 |
MPIobj/simulation_module$(O) \ |
| 444 |
MPIobj/mpiSimulation_module$(O) \ |
| 445 |
MPIobj/force_globals$(O) |
| 446 |
|
| 447 |
MPIobj/calc_gb$(O): ./calc_gb.F90 \ |
| 448 |
MPIobj/definitions_module$(O) \ |
| 449 |
MPIobj/simulation_module$(O) \ |
| 450 |
MPIobj/mpiSimulation_module$(O) \ |
| 451 |
MPIobj/force_globals$(O) |
| 452 |
|
| 453 |
MPIobj/calc_eam$(O): ./calc_eam.F90 \ |
| 454 |
MPIobj/definitions_module$(O) \ |
| 455 |
MPIobj/atype_module$(O) \ |
| 456 |
MPIobj/simulation_module$(O) \ |
| 457 |
MPIobj/mpiSimulation_module$(O) \ |
| 458 |
MPIobj/vector_class$(O) \ |
| 459 |
MPIobj/force_globals$(O) \ |
| 460 |
MPIobj/status_module$(O) |
| 461 |
|
| 462 |
MPIobj/atype_module$(O): ./atype_module.F90 \ |
| 463 |
MPIobj/definitions_module$(O) \ |
| 464 |
MPIobj/vector_class$(O) |
| 465 |
|
| 466 |
MPIobj/simulation_module$(O): ./simulation_module.F90 \ |
| 467 |
MPIobj/definitions_module$(O) \ |
| 468 |
MPIobj/atype_module$(O) \ |
| 469 |
MPIobj/vector_class$(O) \ |
| 470 |
MPIobj/force_globals$(O) \ |
| 471 |
MPIobj/mpiSimulation_module$(O) \ |
| 472 |
MPIobj/atype_module$(O) \ |
| 473 |
MPIobj/neighborLists$(O) |
| 474 |
|
| 475 |
MPIobj/calc_LJ_FF$(O): ./calc_LJ_FF.F90 \ |
| 476 |
MPIobj/definitions_module$(O) \ |
| 477 |
MPIobj/atype_module$(O) \ |
| 478 |
MPIobj/simulation_module$(O) \ |
| 479 |
MPIobj/mpiSimulation_module$(O) \ |
| 480 |
MPIobj/atype_module$(O) \ |
| 481 |
MPIobj/vector_class$(O) \ |
| 482 |
MPIobj/force_globals$(O) |
| 483 |
|
| 484 |
MPIobj/calc_reaction_field$(O): ./calc_reaction_field.F90 \ |
| 485 |
MPIobj/definitions_module$(O) \ |
| 486 |
MPIobj/atype_module$(O) \ |
| 487 |
MPIobj/simulation_module$(O) \ |
| 488 |
MPIobj/mpiSimulation_module$(O) \ |
| 489 |
MPIobj/vector_class$(O) \ |
| 490 |
MPIobj/atype_module$(O) \ |
| 491 |
MPIobj/force_globals$(O) |
| 492 |
|
| 493 |
MPIobj/calc_dipole_dipole$(O): ./calc_dipole_dipole.F90 \ |
| 494 |
MPIobj/definitions_module$(O) \ |
| 495 |
MPIobj/atype_module$(O) \ |
| 496 |
MPIobj/simulation_module$(O) \ |
| 497 |
MPIobj/mpiSimulation_module$(O) \ |
| 498 |
MPIobj/force_globals$(O) \ |
| 499 |
MPIobj/vector_class$(O) |
| 500 |
|
| 501 |
MPIobj/calc_charge_charge$(O): ./calc_charge_charge.F90 \ |
| 502 |
MPIobj/definitions_module$(O) \ |
| 503 |
MPIobj/atype_module$(O) \ |
| 504 |
MPIobj/simulation_module$(O) \ |
| 505 |
MPIobj/mpiSimulation_module$(O) \ |
| 506 |
MPIobj/force_globals$(O) \ |
| 507 |
MPIobj/vector_class$(O) |
| 508 |
|
| 509 |
MPIobj/do_Forces$(O): ./do_Forces.F90 \ |
| 510 |
MPIobj/definitions_module$(O) \ |
| 511 |
MPIobj/mpiSimulation_module$(O) \ |
| 512 |
MPIobj/atype_module$(O) \ |
| 513 |
MPIobj/simulation_module$(O) \ |
| 514 |
MPIobj/neighborLists$(O) \ |
| 515 |
MPIobj/calc_LJ_FF$(O) \ |
| 516 |
MPIobj/calc_sticky_pair$(O) \ |
| 517 |
MPIobj/calc_dipole_dipole$(O) \ |
| 518 |
MPIobj/calc_reaction_field$(O) \ |
| 519 |
MPIobj/calc_gb$(O) \ |
| 520 |
MPIobj/force_globals$(O) \ |
| 521 |
MPIobj/vector_class$(O) |
| 522 |
|
| 523 |
MPIobj/notifyCutoffs$(O): ./notifyCutoffs.F90 \ |
| 524 |
MPIobj/definitions_module$(O) \ |
| 525 |
MPIobj/atype_module$(O) \ |
| 526 |
MPIobj/calc_LJ_FF$(O) \ |
| 527 |
MPIobj/calc_eam$(O) \ |
| 528 |
MPIobj/calc_dipole_dipole$(O) \ |
| 529 |
MPIobj/calc_reaction_field$(O) \ |
| 530 |
MPIobj/do_Forces$(O) |
| 531 |
|
| 532 |
MPIobj/wrappers$(O): ./wrappers.F90 \ |
| 533 |
MPIobj/definitions_module$(O) \ |
| 534 |
MPIobj/mpiSimulation_module$(O) \ |
| 535 |
MPIobj/atype_module$(O) \ |
| 536 |
MPIobj/simulation_module$(O) \ |
| 537 |
MPIobj/calc_sticky_pair$(O) \ |
| 538 |
MPIobj/calc_gb$(O) \ |
| 539 |
MPIobj/do_Forces$(O) \ |
| 540 |
MPIobj/notifyCutoffs$(O) |
| 541 |
|
| 542 |
MPIobj/timing$(O): ./timing.F90 \ |
| 543 |
MPIobj/do_Forces$(O) \ |
| 544 |
MPIobj/mpiSimulation_module$(O) |
