| 46 |
|
# MPICH include path |
| 47 |
|
MPI_INC=@MPI_INC@ |
| 48 |
|
|
| 49 |
< |
# MPI F90 Module path |
| 50 |
< |
MPI_F90_MODS=@MPI_F90_MODS@ |
| 49 |
> |
# MODDIRFLAG |
| 50 |
> |
MODDIRFLAG=@MODDIRFLAG@ |
| 51 |
|
|
| 52 |
|
# Compiler dependent Fortran module |
| 53 |
|
FLIBS_EXTRA = @F90LIBS@ |
| 95 |
|
# C++ flags |
| 96 |
|
CXXFLAGS_C=@CXXFLAGS@ |
| 97 |
|
|
| 98 |
+ |
# C++ template flags |
| 99 |
+ |
OOPSE_TEMPLATE_FLAGS=@OOPSE_TEMPLATE_FLAGS@ |
| 100 |
+ |
|
| 101 |
+ |
# C++ namespace flags |
| 102 |
+ |
EXTRA_CC_FLAG=@EXTRA_CC_FLAG@ |
| 103 |
+ |
|
| 104 |
|
# Preprocessor flag for fortran |
| 105 |
|
PREPFLAG=@PREPFLAG@ |
| 106 |
|
|
| 108 |
|
PREPDEFFLAG=@PREPDEFFLAG@ |
| 109 |
|
|
| 110 |
|
# Fortran flags |
| 111 |
< |
FFLAGS_C=@F90FLAGS@ |
| 111 |
> |
FFLAGS_C=@FFLAGS@ |
| 112 |
|
|
| 113 |
+ |
# Fortran90 flags |
| 114 |
+ |
F90FLAGS_C=@F90FLAGS@ |
| 115 |
+ |
|
| 116 |
|
# LDFLAGS |
| 117 |
|
LDFLAGS=@LDFLAGS@ |
| 118 |
|
|
| 124 |
|
# include paths starting with "." are all relative to the SUBDIRS!!! |
| 125 |
|
|
| 126 |
|
INCLUDES= -I.. -I../../libBASS $(SPRNG_INC) |
| 127 |
< |
MPI_INCLUDES= -I$(MPI_INC) $(MPI_F90_MODS) |
| 127 |
> |
MPI_INCLUDES= -I$(MPI_INC) |
| 128 |
> |
F90_INCLUDES= -I/usr/local/include |
| 129 |
|
|
| 130 |
|
CFLAGS=$(CFLAGS_C) $(INCLUDES) $(DECLARE) $(MPI_INCLUDES) $(FUNCWRAP) |
| 131 |
< |
CXXFLAGS=$(CXXFLAGS_C) $(INCLUDES) $(DECLARE) $(FUNCWRAP) |
| 131 |
> |
CXXFLAGS=$(CXXFLAGS_C) $(OOPSE_TEMPLATE_FLAGS) $(EXTRA_CC_FLAG) $(INCLUDES) $(DECLARE) $(FUNCWRAP) |
| 132 |
|
FFLAGS=$(PREPFLAG) $(FFLAGS_C) |
| 133 |
+ |
F90FLAGS=$(PREPFLAG) $(F90FLAGS_C) $(F90_INCLUDES) |
| 134 |
|
DEPFLAGS=$(CFLAGS_C) -I. -I../libBASS $(SPRNG_INC) $(MPI_INCLUDES) |
| 135 |
|
|
| 136 |
|
MPI_CFLAGS=$(CFLAGS) $(MPI_INCLUDES) $(MPI_DECLARE) |
| 137 |
|
MPI_CXXFLAGS=$(CXXFLAGS) $(MPI_INCLUDES) $(MPI_DECLARE) |
| 138 |
< |
MPI_FFLAGS=$(FFLAGS) $(PREPDEFFLAG)$(MPI_DECLARE) $(MPI_INCLUDES) |
| 138 |
> |
MPI_F90FLAGS=$(F90FLAGS) $(PREPDEFFLAG)$(MPI_DECLARE) $(MPI_INCLUDES) |
| 139 |
|
|
| 140 |
< |
SRC_DIR := $(PWD) |
| 140 |
> |
SRC_DIR := .. |
| 141 |
|
|
| 142 |
|
# Then do the compile rules: |
| 143 |
|
|
| 144 |
|
obj/%.o: %.F90 |
| 145 |
< |
cd obj; $(F90) $(FFLAGS) -c $(SRC_DIR)/$< |
| 145 |
> |
cd obj; $(F90) $(F90FLAGS) -c $(SRC_DIR)/$< |
| 146 |
|
|
| 147 |
|
MPIobj/%.o: %.F90 |
| 148 |
< |
cd MPIobj; $(F90) $(MPI_FFLAGS) -c $(SRC_DIR)/$< |
| 148 |
> |
cd MPIobj; $(F90) $(MPI_F90FLAGS) -c $(SRC_DIR)/$< |
| 149 |
|
|
| 150 |
|
obj/%.o: %.cpp |
| 151 |
|
cd obj; $(CXX) $(CXXFLAGS) -c $(SRC_DIR)/$< |
| 173 |
|
$(DIR)/BondExtensions.cpp \ |
| 174 |
|
$(DIR)/DirectionalAtom.cpp \ |
| 175 |
|
$(DIR)/DumpWriter.cpp \ |
| 176 |
+ |
$(DIR)/DumpReader.cpp \ |
| 177 |
|
$(DIR)/Exclude.cpp \ |
| 178 |
|
$(DIR)/InitializeFromFile.cpp \ |
| 179 |
|
$(DIR)/LJFF.cpp \ |
| 180 |
|
$(DIR)/EAM_FF.cpp \ |
| 181 |
+ |
$(DIR)/WATER.cpp \ |
| 182 |
|
$(DIR)/SimInfo.cpp \ |
| 183 |
|
$(DIR)/SimSetup.cpp \ |
| 184 |
|
$(DIR)/StatWriter.cpp \ |
| 191 |
|
$(DIR)/randomSPRNG.cpp \ |
| 192 |
|
$(DIR)/fortranWrappers.cpp \ |
| 193 |
|
$(DIR)/ForceFields.cpp \ |
| 181 |
– |
$(DIR)/mpiSimulation.cpp \ |
| 194 |
|
$(DIR)/Molecule.cpp \ |
| 195 |
|
$(DIR)/NPTf.cpp \ |
| 196 |
|
$(DIR)/NPTi.cpp \ |
| 197 |
< |
$(DIR)/NPTim.cpp \ |
| 186 |
< |
$(DIR)/NPTxym.cpp \ |
| 187 |
< |
$(DIR)/NPTzm.cpp \ |
| 197 |
> |
$(DIR)/NPTxyz.cpp \ |
| 198 |
|
$(DIR)/NVT.cpp \ |
| 189 |
– |
$(DIR)/NPTfm.cpp \ |
| 199 |
|
$(DIR)/SimState.cpp \ |
| 200 |
|
$(DIR)/ZConstraint.cpp \ |
| 201 |
|
$(DIR)/ZConsWriter.cpp \ |
| 202 |
< |
$(DIR)/GenericData.cpp |
| 202 |
> |
$(DIR)/mdProfile.cpp \ |
| 203 |
> |
$(DIR)/GenericData.cpp \ |
| 204 |
> |
$(DIR)/mpiSimulation.cpp \ |
| 205 |
> |
$(DIR)/Utility.cpp \ |
| 206 |
> |
$(DIR)/OOPSEMinimizer.cpp \ |
| 207 |
> |
$(DIR)/CGFamilyMinimizer.cpp \ |
| 208 |
> |
$(DIR)/PRCG.cpp \ |
| 209 |
> |
$(DIR)/SDMinimizer.cpp |
| 210 |
|
|
| 211 |
+ |
|
| 212 |
|
F90_FILES= \ |
| 213 |
|
$(DIR)/definitions_module.F90 \ |
| 214 |
|
$(DIR)/status_module.F90 \ |
| 215 |
|
$(DIR)/atype_module.F90 \ |
| 216 |
|
$(DIR)/calc_dipole_dipole.F90 \ |
| 217 |
+ |
$(DIR)/calc_charge_charge.F90 \ |
| 218 |
|
$(DIR)/calc_reaction_field.F90 \ |
| 219 |
|
$(DIR)/calc_LJ_FF.F90 \ |
| 220 |
|
$(DIR)/calc_eam.F90 \ |
| 227 |
|
$(DIR)/calc_gb.F90 \ |
| 228 |
|
$(DIR)/force_globals.F90 \ |
| 229 |
|
$(DIR)/mpiSimulation_module.F90 \ |
| 230 |
< |
$(DIR)/notifyCutoffs.F90 |
| 230 |
> |
$(DIR)/notifyCutoffs.F90 \ |
| 231 |
> |
$(DIR)/timing.F90 \ |
| 232 |
> |
$(DIR)/oopseMPI_module.F90 |
| 233 |
|
|
| 234 |
|
DIR:=. |
| 235 |
|
C_SRCS := $(C_FILES) |
| 369 |
|
obj/force_globals$(O) \ |
| 370 |
|
obj/vector_class$(O) |
| 371 |
|
|
| 372 |
+ |
obj/calc_charge_charge$(O): ./calc_charge_charge.F90 \ |
| 373 |
+ |
obj/definitions_module$(O) \ |
| 374 |
+ |
obj/atype_module$(O) \ |
| 375 |
+ |
obj/simulation_module$(O) \ |
| 376 |
+ |
obj/force_globals$(O) \ |
| 377 |
+ |
obj/vector_class$(O) |
| 378 |
+ |
|
| 379 |
|
obj/do_Forces$(O): ./do_Forces.F90 \ |
| 380 |
|
obj/definitions_module$(O) \ |
| 381 |
|
obj/atype_module$(O) \ |
| 407 |
|
obj/do_Forces$(O) \ |
| 408 |
|
obj/notifyCutoffs$(O) |
| 409 |
|
|
| 410 |
< |
|
| 410 |
> |
obj/timing$(O): ./timing.F90 \ |
| 411 |
> |
obj/do_Forces$(O) |
| 412 |
|
|
| 413 |
|
|
| 414 |
|
|
| 387 |
– |
|
| 415 |
|
#MPI dependencies: |
| 416 |
|
|
| 417 |
|
MPIobj/definitions_module$(O): ./definitions_module.F90 |
| 420 |
|
|
| 421 |
|
MPIobj/status_module$(O): ./status_module.F90 |
| 422 |
|
|
| 423 |
< |
MPIobj/mpiSimulation_module$(O): ./mpiSimulation_module.F90 |
| 423 |
> |
MPIobj/oopseMPI_module$(O): ./oopseMPI_module.F90 |
| 424 |
|
|
| 425 |
+ |
MPIobj/mpiSimulation_module$(O): ./mpiSimulation_module.F90 \ |
| 426 |
+ |
MPIobj/oopseMPI_module$(O) |
| 427 |
+ |
|
| 428 |
|
MPIobj/force_globals$(O): ./force_globals.F90 \ |
| 429 |
|
MPIobj/mpiSimulation_module$(O) \ |
| 430 |
|
MPIobj/definitions_module$(O) |
| 493 |
|
MPIobj/force_globals$(O) \ |
| 494 |
|
MPIobj/vector_class$(O) |
| 495 |
|
|
| 496 |
+ |
MPIobj/calc_charge_charge$(O): ./calc_charge_charge.F90 \ |
| 497 |
+ |
MPIobj/definitions_module$(O) \ |
| 498 |
+ |
MPIobj/atype_module$(O) \ |
| 499 |
+ |
MPIobj/simulation_module$(O) \ |
| 500 |
+ |
MPIobj/mpiSimulation_module$(O) \ |
| 501 |
+ |
MPIobj/force_globals$(O) \ |
| 502 |
+ |
MPIobj/vector_class$(O) |
| 503 |
+ |
|
| 504 |
|
MPIobj/do_Forces$(O): ./do_Forces.F90 \ |
| 505 |
|
MPIobj/definitions_module$(O) \ |
| 506 |
|
MPIobj/mpiSimulation_module$(O) \ |
| 534 |
|
MPIobj/do_Forces$(O) \ |
| 535 |
|
MPIobj/notifyCutoffs$(O) |
| 536 |
|
|
| 537 |
+ |
MPIobj/timing$(O): ./timing.F90 \ |
| 538 |
+ |
MPIobj/do_Forces$(O) \ |
| 539 |
+ |
MPIobj/mpiSimulation_module$(O) |
