36 |
|
|
37 |
|
# SPRNG include path |
38 |
|
SPRNG_INC=@SPRNG_INC@ |
39 |
+ |
|
40 |
+ |
# Compile MPI code? |
41 |
+ |
USE_MPI=@USE_MPI@ |
42 |
+ |
|
43 |
+ |
# MPI include path |
44 |
+ |
MPI_INC_DIR=@MPI_INC_DIR@ |
45 |
|
|
46 |
< |
# MPICH library path |
47 |
< |
MPI_LIBDIR=@MPI_LIBDIR@ |
46 |
> |
# MPI include path |
47 |
> |
MPI_F90_INC=@MPI_F90_INC@ |
48 |
|
|
43 |
– |
# MPICH library |
44 |
– |
MPI_LIB=@MPI_LIB@ |
45 |
– |
|
46 |
– |
# MPICH include path |
47 |
– |
MPI_INC=@MPI_INC@ |
48 |
– |
|
49 |
– |
# MODDIRFLAG |
50 |
– |
MODDIRFLAG=@MODDIRFLAG@ |
51 |
– |
|
49 |
|
# Compiler dependent Fortran module |
50 |
|
FLIBS_EXTRA = @F90LIBS@ |
51 |
|
|
121 |
|
# include paths starting with "." are all relative to the SUBDIRS!!! |
122 |
|
|
123 |
|
INCLUDES= -I.. -I../../libBASS $(SPRNG_INC) |
124 |
< |
MPI_INCLUDES= -I$(MPI_INC) |
125 |
< |
F90_INCLUDES= -I/usr/local/include |
124 |
> |
MPI_INCLUDES= -I$(MPI_INC_DIR) |
125 |
> |
MPI_F90_INCLUDES= -I$(MPI_F90_INC) |
126 |
|
|
127 |
< |
CFLAGS=$(CFLAGS_C) $(INCLUDES) $(DECLARE) $(MPI_INCLUDES) $(FUNCWRAP) |
128 |
< |
CXXFLAGS=$(CXXFLAGS_C) $(OOPSE_TEMPLATE_FLAGS) $(EXTRA_CC_FLAG) $(INCLUDES) $(DECLARE) $(FUNCWRAP) |
127 |
> |
CFLAGS=$(CFLAGS_C) $(INCLUDES) $(DECLARE) |
128 |
> |
CXXFLAGS=$(CXXFLAGS_C) $(OOPSE_TEMPLATE_FLAGS) $(EXTRA_CC_FLAG) $(INCLUDES) $(DECLARE) |
129 |
|
FFLAGS=$(PREPFLAG) $(FFLAGS_C) |
130 |
< |
F90FLAGS=$(PREPFLAG) $(F90FLAGS_C) $(F90_INCLUDES) |
130 |
> |
F90FLAGS=$(PREPFLAG) $(F90FLAGS_C) -I../../libBASS |
131 |
|
DEPFLAGS=$(CFLAGS_C) -I. -I../libBASS $(SPRNG_INC) $(MPI_INCLUDES) |
132 |
|
|
133 |
|
MPI_CFLAGS=$(CFLAGS) $(MPI_INCLUDES) $(MPI_DECLARE) |
134 |
|
MPI_CXXFLAGS=$(CXXFLAGS) $(MPI_INCLUDES) $(MPI_DECLARE) |
135 |
< |
MPI_F90FLAGS=$(F90FLAGS) $(PREPDEFFLAG)$(MPI_DECLARE) $(MPI_INCLUDES) |
135 |
> |
MPI_F90FLAGS=$(F90FLAGS) $(MPI_F90_INCLUDES) $(PREPDEFFLAG)$(MPI_DECLARE) |
136 |
|
|
137 |
|
SRC_DIR := .. |
138 |
|
|
164 |
|
$(DIR)/fInfo.c |
165 |
|
|
166 |
|
CXX_FILES = \ |
167 |
< |
$(DIR)/Atom.cpp \ |
167 |
> |
$(DIR)/Atom.cpp \ |
168 |
> |
$(DIR)/AtomVisitor.cpp \ |
169 |
|
$(DIR)/Bend.cpp \ |
170 |
|
$(DIR)/BendExtensions.cpp \ |
171 |
|
$(DIR)/Bond.cpp \ |
172 |
|
$(DIR)/BondExtensions.cpp \ |
173 |
+ |
$(DIR)/CGFamilyMinimizer.cpp \ |
174 |
+ |
$(DIR)/CompositeVisitor.cpp \ |
175 |
|
$(DIR)/DirectionalAtom.cpp \ |
176 |
< |
$(DIR)/DumpWriter.cpp \ |
176 |
> |
$(DIR)/DUFF.cpp \ |
177 |
|
$(DIR)/DumpReader.cpp \ |
178 |
+ |
$(DIR)/DumpWriter.cpp \ |
179 |
+ |
$(DIR)/EAM_FF.cpp \ |
180 |
|
$(DIR)/Exclude.cpp \ |
181 |
+ |
$(DIR)/ForceFields.cpp \ |
182 |
+ |
$(DIR)/fortranWrappers.cpp \ |
183 |
+ |
$(DIR)/GenericData.cpp \ |
184 |
+ |
$(DIR)/GhostBend.cpp \ |
185 |
|
$(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 \ |
186 |
|
$(DIR)/Integrator.cpp \ |
187 |
< |
$(DIR)/Thermo.cpp \ |
188 |
< |
$(DIR)/GhostBend.cpp \ |
191 |
< |
$(DIR)/Torsion.cpp \ |
192 |
< |
$(DIR)/TorsionExtensions.cpp \ |
193 |
< |
$(DIR)/DUFF.cpp \ |
194 |
< |
$(DIR)/randomSPRNG.cpp \ |
195 |
< |
$(DIR)/fortranWrappers.cpp \ |
196 |
< |
$(DIR)/ForceFields.cpp \ |
187 |
> |
$(DIR)/LJFF.cpp \ |
188 |
> |
$(DIR)/mdProfile.cpp \ |
189 |
|
$(DIR)/Molecule.cpp \ |
190 |
+ |
$(DIR)/mpiSimulation.cpp \ |
191 |
+ |
$(DIR)/NPT.cpp \ |
192 |
|
$(DIR)/NPTf.cpp \ |
193 |
|
$(DIR)/NPTi.cpp \ |
194 |
|
$(DIR)/NPTxyz.cpp \ |
195 |
|
$(DIR)/NVT.cpp \ |
202 |
– |
$(DIR)/SimState.cpp \ |
203 |
– |
$(DIR)/ZConstraint.cpp \ |
204 |
– |
$(DIR)/ZConsWriter.cpp \ |
205 |
– |
$(DIR)/mdProfile.cpp \ |
206 |
– |
$(DIR)/GenericData.cpp \ |
207 |
– |
$(DIR)/mpiSimulation.cpp \ |
208 |
– |
$(DIR)/Utility.cpp \ |
196 |
|
$(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 \ |
197 |
|
$(DIR)/OtherVisitor.cpp \ |
198 |
+ |
$(DIR)/PRCG.cpp \ |
199 |
+ |
$(DIR)/randomSPRNG.cpp \ |
200 |
+ |
$(DIR)/Restraints.cpp \ |
201 |
+ |
$(DIR)/RigidBody.cpp \ |
202 |
|
$(DIR)/RigidBodyVisitor.cpp \ |
203 |
+ |
$(DIR)/SDMinimizer.cpp \ |
204 |
+ |
$(DIR)/SimInfo.cpp \ |
205 |
+ |
$(DIR)/SimSetup.cpp \ |
206 |
+ |
$(DIR)/SimState.cpp \ |
207 |
+ |
$(DIR)/SkipList.cpp \ |
208 |
+ |
$(DIR)/StatWriter.cpp \ |
209 |
+ |
$(DIR)/StreamTokenizer.cpp \ |
210 |
+ |
$(DIR)/StuntDouble.cpp \ |
211 |
+ |
$(DIR)/Thermo.cpp \ |
212 |
+ |
$(DIR)/Torsion.cpp \ |
213 |
+ |
$(DIR)/TorsionExtensions.cpp \ |
214 |
+ |
$(DIR)/Utility.cpp \ |
215 |
+ |
$(DIR)/WATER.cpp \ |
216 |
+ |
$(DIR)/ZConsReader.cpp \ |
217 |
+ |
$(DIR)/ZConstraint.cpp \ |
218 |
|
$(DIR)/ZconsVisitor.cpp \ |
219 |
< |
$(DIR)/Restraints.cpp |
219 |
> |
$(DIR)/Restraints.cpp \ |
220 |
> |
$(DIR)/ConstraintManager.cpp \ |
221 |
> |
$(DIR)/ConstraintAlgorithm.cpp \ |
222 |
> |
$(DIR)/Shake.cpp \ |
223 |
> |
$(DIR)/Rattle.cpp \ |
224 |
> |
$(DIR)/ShakeMin.cpp \ |
225 |
> |
$(DIR)/CallbackFunctor.cpp \ |
226 |
> |
$(DIR)/ConstraintElement.cpp \ |
227 |
> |
$(DIR)/ZConsWriter.cpp |
228 |
|
|
229 |
|
F90_FILES= \ |
230 |
< |
$(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 \ |
230 |
> |
$(DIR)/atype_module.F90 \ |
231 |
|
$(DIR)/calc_charge_charge.F90 \ |
232 |
< |
$(DIR)/calc_reaction_field.F90 \ |
229 |
< |
$(DIR)/calc_LJ_FF.F90 \ |
232 |
> |
$(DIR)/calc_dipole_dipole.F90 \ |
233 |
|
$(DIR)/calc_eam.F90 \ |
234 |
+ |
$(DIR)/calc_gb.F90 \ |
235 |
+ |
$(DIR)/calc_LJ_FF.F90 \ |
236 |
+ |
$(DIR)/calc_reaction_field.F90 \ |
237 |
|
$(DIR)/calc_sticky_pair.F90 \ |
238 |
+ |
$(DIR)/definitions_module.F90 \ |
239 |
|
$(DIR)/do_Forces.F90 \ |
233 |
– |
$(DIR)/vector_class.F90 \ |
234 |
– |
$(DIR)/simulation_module.F90 \ |
235 |
– |
$(DIR)/wrappers.F90 \ |
236 |
– |
$(DIR)/neighborLists.F90 \ |
237 |
– |
$(DIR)/calc_gb.F90 \ |
240 |
|
$(DIR)/force_globals.F90 \ |
241 |
|
$(DIR)/mpiSimulation_module.F90 \ |
242 |
+ |
$(DIR)/neighborLists.F90 \ |
243 |
|
$(DIR)/notifyCutoffs.F90 \ |
244 |
+ |
$(DIR)/oopseMPI_module.F90 \ |
245 |
+ |
$(DIR)/simulation_module.F90 \ |
246 |
+ |
$(DIR)/status_module.F90 \ |
247 |
+ |
$(DIR)/switch_module.F90 \ |
248 |
|
$(DIR)/timing.F90 \ |
249 |
< |
$(DIR)/oopseMPI_module.F90 |
249 |
> |
$(DIR)/vector_class.F90 \ |
250 |
> |
$(DIR)/wrappers.F90 |
251 |
|
|
252 |
|
DIR:=. |
253 |
|
C_SRCS := $(C_FILES) |
273 |
|
|
274 |
|
# Possible make targets: |
275 |
|
|
276 |
+ |
ifeq ($(USE_MPI),yes) |
277 |
|
all: libmdtools.a libmdtools_MPI.a |
278 |
+ |
else |
279 |
+ |
all: libmdtools.a |
280 |
+ |
endif |
281 |
|
|
282 |
+ |
|
283 |
|
libmdtools.a: $(OBJS) |
284 |
|
$(RM) $@ |
285 |
|
$(AR) cr $@ $(OBJS) |
369 |
|
obj/vector_class$(O) \ |
370 |
|
obj/force_globals$(O) \ |
371 |
|
obj/atype_module$(O) \ |
372 |
+ |
obj/switch_module$(O) \ |
373 |
|
obj/neighborLists$(O) |
374 |
|
|
375 |
|
obj/calc_LJ_FF$(O): ./calc_LJ_FF.F90 \ |
376 |
|
obj/definitions_module$(O) \ |
377 |
|
obj/atype_module$(O) \ |
378 |
+ |
obj/switch_module$(O) \ |
379 |
|
obj/simulation_module$(O) \ |
380 |
|
obj/vector_class$(O) \ |
381 |
|
obj/force_globals$(O) |
385 |
|
obj/vector_class$(O) \ |
386 |
|
obj/atype_module$(O) \ |
387 |
|
obj/simulation_module$(O) \ |
388 |
+ |
obj/status_module$(O) \ |
389 |
|
obj/force_globals$(O) |
390 |
|
|
391 |
|
obj/calc_dipole_dipole$(O): ./calc_dipole_dipole.F90 \ |
393 |
|
obj/atype_module$(O) \ |
394 |
|
obj/simulation_module$(O) \ |
395 |
|
obj/force_globals$(O) \ |
396 |
+ |
obj/status_module$(O) \ |
397 |
|
obj/vector_class$(O) |
398 |
|
|
399 |
|
obj/calc_charge_charge$(O): ./calc_charge_charge.F90 \ |
401 |
|
obj/atype_module$(O) \ |
402 |
|
obj/simulation_module$(O) \ |
403 |
|
obj/force_globals$(O) \ |
404 |
+ |
obj/status_module$(O) \ |
405 |
|
obj/vector_class$(O) |
406 |
|
|
407 |
|
obj/do_Forces$(O): ./do_Forces.F90 \ |
416 |
|
obj/calc_reaction_field$(O) \ |
417 |
|
obj/calc_gb$(O) \ |
418 |
|
obj/force_globals$(O) \ |
419 |
+ |
obj/status_module$(O) \ |
420 |
|
obj/vector_class$(O) |
421 |
|
|
422 |
|
obj/notifyCutoffs$(O): ./notifyCutoffs.F90 \ |
426 |
|
obj/calc_eam$(O) \ |
427 |
|
obj/calc_dipole_dipole$(O) \ |
428 |
|
obj/calc_reaction_field$(O) \ |
429 |
+ |
obj/switch_module$(O) \ |
430 |
|
obj/do_Forces$(O) |
431 |
|
|
432 |
|
obj/wrappers$(O): ./wrappers.F90 \ |
496 |
|
MPIobj/force_globals$(O) \ |
497 |
|
MPIobj/mpiSimulation_module$(O) \ |
498 |
|
MPIobj/atype_module$(O) \ |
499 |
+ |
MPIobj/switch_module$(O) \ |
500 |
|
MPIobj/neighborLists$(O) |
501 |
|
|
502 |
|
MPIobj/calc_LJ_FF$(O): ./calc_LJ_FF.F90 \ |
503 |
|
MPIobj/definitions_module$(O) \ |
504 |
|
MPIobj/atype_module$(O) \ |
505 |
+ |
MPIobj/switch_module$(O) \ |
506 |
|
MPIobj/simulation_module$(O) \ |
507 |
|
MPIobj/mpiSimulation_module$(O) \ |
508 |
|
MPIobj/atype_module$(O) \ |
516 |
|
MPIobj/mpiSimulation_module$(O) \ |
517 |
|
MPIobj/vector_class$(O) \ |
518 |
|
MPIobj/atype_module$(O) \ |
519 |
+ |
MPIobj/status_module$(O) \ |
520 |
|
MPIobj/force_globals$(O) |
521 |
|
|
522 |
|
MPIobj/calc_dipole_dipole$(O): ./calc_dipole_dipole.F90 \ |
525 |
|
MPIobj/simulation_module$(O) \ |
526 |
|
MPIobj/mpiSimulation_module$(O) \ |
527 |
|
MPIobj/force_globals$(O) \ |
528 |
+ |
MPIobj/status_module$(O) \ |
529 |
|
MPIobj/vector_class$(O) |
530 |
|
|
531 |
|
MPIobj/calc_charge_charge$(O): ./calc_charge_charge.F90 \ |
534 |
|
MPIobj/simulation_module$(O) \ |
535 |
|
MPIobj/mpiSimulation_module$(O) \ |
536 |
|
MPIobj/force_globals$(O) \ |
537 |
+ |
MPIobj/status_module$(O) \ |
538 |
|
MPIobj/vector_class$(O) |
539 |
|
|
540 |
|
MPIobj/do_Forces$(O): ./do_Forces.F90 \ |
550 |
|
MPIobj/calc_reaction_field$(O) \ |
551 |
|
MPIobj/calc_gb$(O) \ |
552 |
|
MPIobj/force_globals$(O) \ |
553 |
+ |
MPIobj/status_module$(O) \ |
554 |
|
MPIobj/vector_class$(O) |
555 |
|
|
556 |
|
MPIobj/notifyCutoffs$(O): ./notifyCutoffs.F90 \ |
560 |
|
MPIobj/calc_eam$(O) \ |
561 |
|
MPIobj/calc_dipole_dipole$(O) \ |
562 |
|
MPIobj/calc_reaction_field$(O) \ |
563 |
+ |
MPIobj/switch_module$(O) \ |
564 |
|
MPIobj/do_Forces$(O) |
565 |
|
|
566 |
|
MPIobj/wrappers$(O): ./wrappers.F90 \ |