| 12 |
|
|
| 13 |
|
# First do compile-time flags: |
| 14 |
|
|
| 15 |
< |
DECLARES= -DFRC_PATH="$(OOPSE_HOME)/forcefields" |
| 15 |
> |
DECLARES= -DFRC_PATH="$(FORCE_PARAM_DIR)" |
| 16 |
|
MPI_DECLARES= -DIS_MPI |
| 17 |
|
|
| 18 |
|
# include paths starting with "." are all relative to the SUBDIRS!!! |
| 19 |
|
|
| 20 |
|
INCLUDES= -I.. -I../../libBASS -I$(SPRNG_INC) |
| 21 |
< |
MPI_INCLUDES= -I$(MPICH_INC) -I$(MPICH_INC)/mpi2c++ -I$(MPI_F90_MODS) |
| 21 |
> |
MPI_INCLUDES= -I$(MPICH_INC) -I$(MPI_F90_MODS) |
| 22 |
|
|
| 23 |
|
CFLAGS=$(CFLAGS_C) $(INCLUDES) $(DECLARES) $(MPI_INCLUDES) |
| 24 |
|
CXXFLAGS=$(CXXFLAGS_C) $(INCLUDES) $(DECLARES) |
| 54 |
|
C_FILES = $(DIR)/mpiForceField.c |
| 55 |
|
|
| 56 |
|
CXX_FILES = \ |
| 57 |
+ |
$(DIR)/Atom.cpp \ |
| 58 |
|
$(DIR)/Bend.cpp \ |
| 59 |
|
$(DIR)/BendExtensions.cpp \ |
| 60 |
|
$(DIR)/Bond.cpp \ |
| 61 |
|
$(DIR)/BondExtensions.cpp \ |
| 61 |
– |
$(DIR)/DipoleTestFF.cpp \ |
| 62 |
|
$(DIR)/DirectionalAtom.cpp \ |
| 63 |
|
$(DIR)/DumpWriter.cpp \ |
| 64 |
+ |
$(DIR)/Exclude.cpp \ |
| 65 |
+ |
$(DIR)/ExtendedSystem.cpp \ |
| 66 |
|
$(DIR)/InitializeFromFile.cpp \ |
| 67 |
< |
$(DIR)/LJ_FF.cpp \ |
| 67 |
> |
$(DIR)/LJFF.cpp \ |
| 68 |
|
$(DIR)/SimInfo.cpp \ |
| 69 |
|
$(DIR)/SimSetup.cpp \ |
| 70 |
|
$(DIR)/StatWriter.cpp \ |
| 71 |
< |
$(DIR)/Symplectic.cpp \ |
| 71 |
> |
$(DIR)/Integrator.cpp \ |
| 72 |
|
$(DIR)/Thermo.cpp \ |
| 73 |
|
$(DIR)/GhostBend.cpp \ |
| 74 |
|
$(DIR)/Torsion.cpp \ |
| 75 |
|
$(DIR)/TorsionExtensions.cpp \ |
| 76 |
< |
$(DIR)/TraPPE_ExFF.cpp \ |
| 75 |
< |
$(DIR)/TraPPEFF.cpp \ |
| 76 |
< |
$(DIR)/Verlet.cpp \ |
| 76 |
> |
$(DIR)/DUFF.cpp \ |
| 77 |
|
$(DIR)/randomSPRNG.cpp \ |
| 78 |
|
$(DIR)/fortranWrappers.cpp \ |
| 79 |
|
$(DIR)/ForceFields.cpp \ |
| 80 |
< |
$(DIR)/mpiSimulation.cpp |
| 80 |
> |
$(DIR)/mpiSimulation.cpp \ |
| 81 |
> |
$(DIR)/Molecule.cpp |
| 82 |
|
|
| 83 |
|
|
| 84 |
|
F90_FILES= \ |
| 102 |
|
C_SRCS := $(C_FILES) |
| 103 |
|
CXX_SRCS := $(CXX_FILES) |
| 104 |
|
F90_SRCS := $(F90_FILES) |
| 105 |
+ |
SRCS := $(C_SRCS) $(CXX_SRCS) $(F90_SRCS) |
| 106 |
|
|
| 107 |
|
DIR:=obj |
| 108 |
|
C_OBJS := $(C_FILES:.c=.o) |
| 146 |
|
for i in $(LIBSUBDIRS); do \ |
| 147 |
|
(cd $$i; $(RM) *.o *.mod) || exit 1; \ |
| 148 |
|
done |
| 149 |
< |
$(RM) libmdtools.a libmdtools_MPI.a *.o *.mod *~ Make.temp Make.ftemp |
| 149 |
> |
$(RM) libmdtools.a libmdtools_MPI.a *.o *.mod *~ Make.temp Make.ftemp Make.dep |
| 150 |
|
|
| 151 |
< |
Make.dep: depend |
| 151 |
> |
depend : Make.dep |
| 152 |
|
|
| 153 |
< |
depend : |
| 153 |
> |
Make.dep : $(SRCS) |
| 154 |
|
echo "Only C dependencies are made automagically!" |
| 155 |
|
echo "# DO NOT DELETE THIS LINE - used by make depend" > Make.dep |
| 156 |
|
$(CC) $(DEPFLAGS) -MM $(C_SRCS) $(CXX_SRCS) \ |
| 157 |
|
| sed 's/\.o:/\$$(O)\ :/g' > Make.temp |
| 158 |
|
cat Make.temp | sed 's/^/obj\//' >> Make.dep |
| 159 |
|
cat Make.temp | sed 's/^/MPIobj\//' >> Make.dep |
| 160 |
< |
# ../utils/sfmakedepend -I $(MPI_F90_MODS) -d obj -f ./Make.ftemp -h *.F90 |
| 161 |
< |
# ../utils/sfmakedepend -I $(MPI_F90_MODS) -d MPIobj -f ./Make.ftemp -h *.F90 |
| 160 |
> |
# ../scripts/sfmakedepend -I $(MPI_F90_MODS) -d obj -f ./Make.ftemp -h *.F90 |
| 161 |
> |
# ../scripts/sfmakedepend -I $(MPI_F90_MODS) -d MPIobj -f ./Make.ftemp -h *.F90 |
| 162 |
|
# cat Make.ftemp | sed 's/\.o:/\$$(O)\ :/g' >> Make.dep |
| 163 |
|
$(RM) Make.ftemp Make.temp |
| 164 |
|
|
| 172 |
|
|
| 173 |
|
include Make.dep |
| 174 |
|
|
| 175 |
< |
# known dependencies |
| 175 |
> |
obj/$(F_MACH_DEFS): ./Linux_ifc_machdep.F90 |
| 176 |
|
|
| 177 |
< |
obj/$(F_MACH_DEFS): Linux_ifc_machdep.F90 |
| 177 |
> |
obj/vector_class$(O): ./vector_class.F90 |
| 178 |
|
|
| 179 |
< |
obj/vector_class$(O): vector_class.F90 |
| 178 |
< |
|
| 179 |
< |
obj/force_globals$(O): force_globals.F90 \ |
| 179 |
> |
obj/force_globals$(O): ./force_globals.F90 \ |
| 180 |
|
obj/$(F_MACH_DEFS) |
| 181 |
|
|
| 182 |
< |
obj/neighborLists$(O): neighborLists.F90 \ |
| 182 |
> |
obj/neighborLists$(O): ./neighborLists.F90 \ |
| 183 |
|
obj/$(F_MACH_DEFS) |
| 184 |
|
|
| 185 |
< |
obj/calc_sticky_pair$(O): calc_sticky_pair.F90 \ |
| 185 |
> |
obj/calc_sticky_pair$(O): ./calc_sticky_pair.F90 \ |
| 186 |
|
obj/$(F_MACH_DEFS) \ |
| 187 |
+ |
obj/simulation_module$(O) \ |
| 188 |
|
obj/force_globals$(O) |
| 189 |
|
|
| 190 |
< |
obj/calc_gb$(O): calc_gb.F90 \ |
| 190 |
> |
obj/calc_gb$(O): ./calc_gb.F90 \ |
| 191 |
|
obj/$(F_MACH_DEFS) \ |
| 192 |
+ |
obj/simulation_module$(O) \ |
| 193 |
|
obj/force_globals$(O) |
| 194 |
|
|
| 195 |
< |
obj/atype_module$(O): atype_module.F90 \ |
| 195 |
> |
obj/atype_module$(O): ./atype_module.F90 \ |
| 196 |
|
obj/$(F_MACH_DEFS) \ |
| 197 |
< |
obj/vector_class$(O) \ |
| 196 |
< |
obj/calc_sticky_pair$(O) \ |
| 197 |
< |
obj/calc_gb$(O) |
| 197 |
> |
obj/vector_class$(O) |
| 198 |
|
|
| 199 |
< |
obj/simulation_module$(O): simulation_module.F90 \ |
| 199 |
> |
obj/simulation_module$(O): ./simulation_module.F90 \ |
| 200 |
|
obj/$(F_MACH_DEFS) \ |
| 201 |
+ |
obj/vector_class$(O) \ |
| 202 |
+ |
obj/force_globals$(O) \ |
| 203 |
|
obj/atype_module$(O) \ |
| 204 |
|
obj/neighborLists$(O) |
| 205 |
|
|
| 206 |
< |
obj/calc_LJ_FF$(O): calc_LJ_FF.F90 \ |
| 206 |
> |
obj/calc_LJ_FF$(O): ./calc_LJ_FF.F90 \ |
| 207 |
|
obj/$(F_MACH_DEFS) \ |
| 208 |
|
obj/atype_module$(O) \ |
| 209 |
+ |
obj/simulation_module$(O) \ |
| 210 |
|
obj/vector_class$(O) \ |
| 211 |
|
obj/force_globals$(O) |
| 212 |
|
|
| 213 |
< |
obj/calc_reaction_field$(O): calc_reaction_field.F90 \ |
| 213 |
> |
obj/calc_reaction_field$(O): ./calc_reaction_field.F90 \ |
| 214 |
|
obj/$(F_MACH_DEFS) \ |
| 215 |
|
obj/vector_class$(O) \ |
| 216 |
|
obj/atype_module$(O) \ |
| 217 |
+ |
obj/simulation_module$(O) \ |
| 218 |
|
obj/force_globals$(O) |
| 219 |
|
|
| 220 |
< |
obj/calc_dipole_dipole$(O): calc_dipole_dipole.F90 \ |
| 220 |
> |
obj/calc_dipole_dipole$(O): ./calc_dipole_dipole.F90 \ |
| 221 |
|
obj/$(F_MACH_DEFS) \ |
| 222 |
|
obj/atype_module$(O) \ |
| 223 |
+ |
obj/simulation_module$(O) \ |
| 224 |
|
obj/force_globals$(O) \ |
| 225 |
|
obj/vector_class$(O) |
| 226 |
|
|
| 227 |
< |
obj/do_Forces$(O): do_Forces.F90 \ |
| 227 |
> |
obj/do_Forces$(O): ./do_Forces.F90 \ |
| 228 |
|
obj/$(F_MACH_DEFS) \ |
| 224 |
– |
obj/simulation_module$(O) \ |
| 229 |
|
obj/atype_module$(O) \ |
| 230 |
+ |
obj/simulation_module$(O) \ |
| 231 |
|
obj/neighborLists$(O) \ |
| 232 |
|
obj/calc_LJ_FF$(O) \ |
| 233 |
|
obj/calc_sticky_pair$(O) \ |
| 236 |
|
obj/calc_gb$(O) \ |
| 237 |
|
obj/force_globals$(O) |
| 238 |
|
|
| 239 |
< |
obj/wrappers$(O): wrappers.F90 \ |
| 239 |
> |
obj/wrappers$(O): ./wrappers.F90 \ |
| 240 |
|
obj/$(F_MACH_DEFS) \ |
| 236 |
– |
obj/simulation_module$(O) \ |
| 241 |
|
obj/atype_module$(O) \ |
| 242 |
+ |
obj/simulation_module$(O) \ |
| 243 |
+ |
obj/calc_sticky_pair$(O) \ |
| 244 |
+ |
obj/calc_gb$(O) \ |
| 245 |
|
obj/do_Forces$(O) |
| 246 |
|
|
| 247 |
|
#MPI dependencies: |
| 248 |
|
|
| 249 |
< |
MPIobj/$(F_MACH_DEFS): Linux_ifc_machdep.F90 |
| 249 |
> |
MPIobj/$(F_MACH_DEFS): ./Linux_ifc_machdep.F90 |
| 250 |
|
|
| 251 |
< |
MPIobj/vector_class$(O): vector_class.F90 |
| 251 |
> |
MPIobj/vector_class$(O): ./vector_class.F90 |
| 252 |
|
|
| 253 |
< |
MPIobj/mpiSimulation_module$(O): mpiSimulation_module.F90 |
| 253 |
> |
MPIobj/mpiSimulation_module$(O): ./mpiSimulation_module.F90 |
| 254 |
|
|
| 255 |
< |
MPIobj/force_globals$(O): force_globals.F90 \ |
| 255 |
> |
MPIobj/force_globals$(O): ./force_globals.F90 \ |
| 256 |
|
MPIobj/mpiSimulation_module$(O) \ |
| 257 |
|
MPIobj/$(F_MACH_DEFS) |
| 258 |
|
|
| 259 |
< |
MPIobj/neighborLists$(O): neighborLists.F90 \ |
| 259 |
> |
MPIobj/neighborLists$(O): ./neighborLists.F90 \ |
| 260 |
|
MPIobj/$(F_MACH_DEFS) \ |
| 261 |
|
MPIobj/mpiSimulation_module$(O) |
| 262 |
|
|
| 263 |
< |
MPIobj/calc_sticky_pair$(O): calc_sticky_pair.F90 \ |
| 263 |
> |
MPIobj/calc_sticky_pair$(O): ./calc_sticky_pair.F90 \ |
| 264 |
|
MPIobj/$(F_MACH_DEFS) \ |
| 265 |
+ |
MPIobj/simulation_module$(O) \ |
| 266 |
|
MPIobj/mpiSimulation_module$(O) \ |
| 267 |
|
MPIobj/force_globals$(O) |
| 268 |
|
|
| 269 |
< |
MPIobj/calc_gb$(O): calc_gb.F90 \ |
| 269 |
> |
MPIobj/calc_gb$(O): ./calc_gb.F90 \ |
| 270 |
|
MPIobj/$(F_MACH_DEFS) \ |
| 271 |
+ |
MPIobj/simulation_module$(O) \ |
| 272 |
|
MPIobj/mpiSimulation_module$(O) \ |
| 273 |
|
MPIobj/force_globals$(O) |
| 274 |
|
|
| 275 |
< |
MPIobj/atype_module$(O): atype_module.F90 \ |
| 275 |
> |
MPIobj/atype_module$(O): ./atype_module.F90 \ |
| 276 |
|
MPIobj/$(F_MACH_DEFS) \ |
| 277 |
< |
MPIobj/vector_class$(O) \ |
| 269 |
< |
MPIobj/calc_sticky_pair$(O) \ |
| 270 |
< |
MPIobj/calc_gb$(O) |
| 277 |
> |
MPIobj/vector_class$(O) |
| 278 |
|
|
| 279 |
< |
MPIobj/simulation_module$(O): simulation_module.F90 \ |
| 279 |
> |
MPIobj/simulation_module$(O): ./simulation_module.F90 \ |
| 280 |
|
MPIobj/$(F_MACH_DEFS) \ |
| 281 |
+ |
MPIobj/atype_module$(O) \ |
| 282 |
+ |
MPIobj/vector_class$(O) \ |
| 283 |
+ |
MPIobj/force_globals$(O) \ |
| 284 |
|
MPIobj/mpiSimulation_module$(O) \ |
| 285 |
|
MPIobj/atype_module$(O) \ |
| 286 |
|
MPIobj/neighborLists$(O) |
| 287 |
|
|
| 288 |
< |
MPIobj/calc_LJ_FF$(O): calc_LJ_FF.F90 \ |
| 288 |
> |
MPIobj/calc_LJ_FF$(O): ./calc_LJ_FF.F90 \ |
| 289 |
|
MPIobj/$(F_MACH_DEFS) \ |
| 290 |
+ |
MPIobj/atype_module$(O) \ |
| 291 |
+ |
MPIobj/simulation_module$(O) \ |
| 292 |
|
MPIobj/mpiSimulation_module$(O) \ |
| 293 |
|
MPIobj/atype_module$(O) \ |
| 294 |
|
MPIobj/vector_class$(O) \ |
| 295 |
|
MPIobj/force_globals$(O) |
| 296 |
|
|
| 297 |
< |
MPIobj/calc_reaction_field$(O): calc_reaction_field.F90 \ |
| 297 |
> |
MPIobj/calc_reaction_field$(O): ./calc_reaction_field.F90 \ |
| 298 |
|
MPIobj/$(F_MACH_DEFS) \ |
| 299 |
+ |
MPIobj/atype_module$(O) \ |
| 300 |
+ |
MPIobj/simulation_module$(O) \ |
| 301 |
|
MPIobj/mpiSimulation_module$(O) \ |
| 302 |
|
MPIobj/vector_class$(O) \ |
| 303 |
|
MPIobj/atype_module$(O) \ |
| 304 |
|
MPIobj/force_globals$(O) |
| 305 |
|
|
| 306 |
< |
MPIobj/calc_dipole_dipole$(O): calc_dipole_dipole.F90 \ |
| 306 |
> |
MPIobj/calc_dipole_dipole$(O): ./calc_dipole_dipole.F90 \ |
| 307 |
|
MPIobj/$(F_MACH_DEFS) \ |
| 294 |
– |
MPIobj/mpiSimulation_module$(O) \ |
| 308 |
|
MPIobj/atype_module$(O) \ |
| 309 |
+ |
MPIobj/simulation_module$(O) \ |
| 310 |
+ |
MPIobj/mpiSimulation_module$(O) \ |
| 311 |
|
MPIobj/force_globals$(O) \ |
| 312 |
|
MPIobj/vector_class$(O) |
| 313 |
|
|
| 314 |
< |
MPIobj/do_Forces$(O): do_Forces.F90 \ |
| 314 |
> |
MPIobj/do_Forces$(O): ./do_Forces.F90 \ |
| 315 |
|
MPIobj/$(F_MACH_DEFS) \ |
| 316 |
|
MPIobj/mpiSimulation_module$(O) \ |
| 302 |
– |
MPIobj/simulation_module$(O) \ |
| 317 |
|
MPIobj/atype_module$(O) \ |
| 318 |
+ |
MPIobj/simulation_module$(O) \ |
| 319 |
|
MPIobj/neighborLists$(O) \ |
| 320 |
|
MPIobj/calc_LJ_FF$(O) \ |
| 321 |
|
MPIobj/calc_sticky_pair$(O) \ |
| 324 |
|
MPIobj/calc_gb$(O) \ |
| 325 |
|
MPIobj/force_globals$(O) |
| 326 |
|
|
| 327 |
< |
MPIobj/wrappers$(O): wrappers.F90 \ |
| 327 |
> |
MPIobj/wrappers$(O): ./wrappers.F90 \ |
| 328 |
|
MPIobj/$(F_MACH_DEFS) \ |
| 329 |
|
MPIobj/mpiSimulation_module$(O) \ |
| 315 |
– |
MPIobj/simulation_module$(O) \ |
| 330 |
|
MPIobj/atype_module$(O) \ |
| 331 |
+ |
MPIobj/simulation_module$(O) \ |
| 332 |
+ |
MPIobj/calc_sticky_pair$(O) \ |
| 333 |
+ |
MPIobj/calc_gb$(O) \ |
| 334 |
|
MPIobj/do_Forces$(O) |
| 318 |
– |
|
| 319 |
– |
|
