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 $(SRC_DIR)/$< |
163 |
|
|
164 |
|
C_FILES = \ |
165 |
|
$(DIR)/mpiForceField.c \ |
166 |
+ |
$(DIR)/MatVec3.c \ |
167 |
|
$(DIR)/fInfo.c |
168 |
|
|
169 |
|
CXX_FILES = \ |
174 |
|
$(DIR)/BondExtensions.cpp \ |
175 |
|
$(DIR)/DirectionalAtom.cpp \ |
176 |
|
$(DIR)/DumpWriter.cpp \ |
177 |
+ |
$(DIR)/DumpReader.cpp \ |
178 |
|
$(DIR)/Exclude.cpp \ |
179 |
|
$(DIR)/InitializeFromFile.cpp \ |
180 |
|
$(DIR)/LJFF.cpp \ |
181 |
|
$(DIR)/EAM_FF.cpp \ |
182 |
+ |
$(DIR)/WATER.cpp \ |
183 |
+ |
$(DIR)/RigidBody.cpp \ |
184 |
|
$(DIR)/SimInfo.cpp \ |
185 |
|
$(DIR)/SimSetup.cpp \ |
186 |
|
$(DIR)/StatWriter.cpp \ |
187 |
+ |
$(DIR)/StuntDouble.cpp \ |
188 |
|
$(DIR)/Integrator.cpp \ |
189 |
|
$(DIR)/Thermo.cpp \ |
190 |
|
$(DIR)/GhostBend.cpp \ |
194 |
|
$(DIR)/randomSPRNG.cpp \ |
195 |
|
$(DIR)/fortranWrappers.cpp \ |
196 |
|
$(DIR)/ForceFields.cpp \ |
181 |
– |
$(DIR)/mpiSimulation.cpp \ |
197 |
|
$(DIR)/Molecule.cpp \ |
198 |
+ |
$(DIR)/NPTf.cpp \ |
199 |
+ |
$(DIR)/NPTi.cpp \ |
200 |
+ |
$(DIR)/NPTxyz.cpp \ |
201 |
+ |
$(DIR)/NVT.cpp \ |
202 |
|
$(DIR)/SimState.cpp \ |
203 |
|
$(DIR)/ZConstraint.cpp \ |
204 |
|
$(DIR)/ZConsWriter.cpp \ |
205 |
< |
$(DIR)/GenericData.cpp |
205 |
> |
$(DIR)/mdProfile.cpp \ |
206 |
> |
$(DIR)/GenericData.cpp \ |
207 |
> |
$(DIR)/mpiSimulation.cpp \ |
208 |
> |
$(DIR)/Utility.cpp \ |
209 |
> |
$(DIR)/OOPSEMinimizer.cpp \ |
210 |
> |
$(DIR)/CGFamilyMinimizer.cpp \ |
211 |
> |
$(DIR)/PRCG.cpp \ |
212 |
> |
$(DIR)/SDMinimizer.cpp \ |
213 |
> |
$(DIR)/ZConsReader.cpp \ |
214 |
> |
$(DIR)/AtomVisitor.cpp \ |
215 |
> |
$(DIR)/CompositeVisitor.cpp \ |
216 |
> |
$(DIR)/OtherVisitor.cpp \ |
217 |
> |
$(DIR)/RigidBodyVisitor.cpp \ |
218 |
> |
$(DIR)/ZconsVisitor.cpp \ |
219 |
> |
$(DIR)/Restraints.cpp |
220 |
|
|
221 |
|
F90_FILES= \ |
222 |
|
$(DIR)/definitions_module.F90 \ |
223 |
|
$(DIR)/status_module.F90 \ |
224 |
|
$(DIR)/atype_module.F90 \ |
225 |
+ |
$(DIR)/switch_module.F90 \ |
226 |
|
$(DIR)/calc_dipole_dipole.F90 \ |
227 |
+ |
$(DIR)/calc_charge_charge.F90 \ |
228 |
|
$(DIR)/calc_reaction_field.F90 \ |
229 |
|
$(DIR)/calc_LJ_FF.F90 \ |
230 |
|
$(DIR)/calc_eam.F90 \ |
237 |
|
$(DIR)/calc_gb.F90 \ |
238 |
|
$(DIR)/force_globals.F90 \ |
239 |
|
$(DIR)/mpiSimulation_module.F90 \ |
240 |
< |
$(DIR)/notifyCutoffs.F90 |
240 |
> |
$(DIR)/notifyCutoffs.F90 \ |
241 |
> |
$(DIR)/timing.F90 \ |
242 |
> |
$(DIR)/oopseMPI_module.F90 |
243 |
|
|
244 |
|
DIR:=. |
245 |
|
C_SRCS := $(C_FILES) |
373 |
|
obj/force_globals$(O) |
374 |
|
|
375 |
|
obj/calc_dipole_dipole$(O): ./calc_dipole_dipole.F90 \ |
376 |
+ |
obj/definitions_module$(O) \ |
377 |
+ |
obj/atype_module$(O) \ |
378 |
+ |
obj/simulation_module$(O) \ |
379 |
+ |
obj/force_globals$(O) \ |
380 |
+ |
obj/vector_class$(O) |
381 |
+ |
|
382 |
+ |
obj/calc_charge_charge$(O): ./calc_charge_charge.F90 \ |
383 |
|
obj/definitions_module$(O) \ |
384 |
|
obj/atype_module$(O) \ |
385 |
|
obj/simulation_module$(O) \ |
389 |
|
obj/do_Forces$(O): ./do_Forces.F90 \ |
390 |
|
obj/definitions_module$(O) \ |
391 |
|
obj/atype_module$(O) \ |
392 |
+ |
obj/switch_module$(O) \ |
393 |
|
obj/simulation_module$(O) \ |
394 |
|
obj/neighborLists$(O) \ |
395 |
|
obj/calc_LJ_FF$(O) \ |
418 |
|
obj/do_Forces$(O) \ |
419 |
|
obj/notifyCutoffs$(O) |
420 |
|
|
421 |
+ |
obj/timing$(O): ./timing.F90 \ |
422 |
+ |
obj/do_Forces$(O) |
423 |
|
|
424 |
|
|
425 |
|
|
379 |
– |
|
380 |
– |
|
426 |
|
#MPI dependencies: |
427 |
|
|
428 |
|
MPIobj/definitions_module$(O): ./definitions_module.F90 |
431 |
|
|
432 |
|
MPIobj/status_module$(O): ./status_module.F90 |
433 |
|
|
434 |
< |
MPIobj/mpiSimulation_module$(O): ./mpiSimulation_module.F90 |
434 |
> |
MPIobj/oopseMPI_module$(O): ./oopseMPI_module.F90 |
435 |
|
|
436 |
+ |
MPIobj/mpiSimulation_module$(O): ./mpiSimulation_module.F90 \ |
437 |
+ |
MPIobj/oopseMPI_module$(O) |
438 |
+ |
|
439 |
|
MPIobj/force_globals$(O): ./force_globals.F90 \ |
440 |
|
MPIobj/mpiSimulation_module$(O) \ |
441 |
|
MPIobj/definitions_module$(O) |
504 |
|
MPIobj/force_globals$(O) \ |
505 |
|
MPIobj/vector_class$(O) |
506 |
|
|
507 |
+ |
MPIobj/calc_charge_charge$(O): ./calc_charge_charge.F90 \ |
508 |
+ |
MPIobj/definitions_module$(O) \ |
509 |
+ |
MPIobj/atype_module$(O) \ |
510 |
+ |
MPIobj/simulation_module$(O) \ |
511 |
+ |
MPIobj/mpiSimulation_module$(O) \ |
512 |
+ |
MPIobj/force_globals$(O) \ |
513 |
+ |
MPIobj/vector_class$(O) |
514 |
+ |
|
515 |
|
MPIobj/do_Forces$(O): ./do_Forces.F90 \ |
516 |
|
MPIobj/definitions_module$(O) \ |
517 |
|
MPIobj/mpiSimulation_module$(O) \ |
518 |
|
MPIobj/atype_module$(O) \ |
519 |
+ |
MPIobj/switch_module$(O) \ |
520 |
|
MPIobj/simulation_module$(O) \ |
521 |
|
MPIobj/neighborLists$(O) \ |
522 |
|
MPIobj/calc_LJ_FF$(O) \ |
546 |
|
MPIobj/do_Forces$(O) \ |
547 |
|
MPIobj/notifyCutoffs$(O) |
548 |
|
|
549 |
+ |
MPIobj/timing$(O): ./timing.F90 \ |
550 |
+ |
MPIobj/do_Forces$(O) \ |
551 |
+ |
MPIobj/mpiSimulation_module$(O) |