49 |
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# MODDIRFLAG |
50 |
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MODDIRFLAG=@MODDIRFLAG@ |
51 |
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|
52 |
– |
# MPI F90 Module path |
53 |
– |
MPI_F90_MODS=@MPI_F90_MODS@ |
54 |
– |
|
52 |
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# Compiler dependent Fortran module |
53 |
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FLIBS_EXTRA = @F90LIBS@ |
54 |
|
|
124 |
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# include paths starting with "." are all relative to the SUBDIRS!!! |
125 |
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|
126 |
|
INCLUDES= -I.. -I../../libBASS $(SPRNG_INC) |
127 |
< |
MPI_INCLUDES= -I$(MPI_INC) $(MODDIRFLAG)$(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) $(FUNCWRAP) |
131 |
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CXXFLAGS=$(CXXFLAGS_C) $(OOPSE_TEMPLATE_FLAGS) $(EXTRA_CC_FLAG) $(INCLUDES) $(DECLARE) $(FUNCWRAP) |
132 |
|
FFLAGS=$(PREPFLAG) $(FFLAGS_C) |
133 |
< |
F90FLAGS=$(PREPFLAG) $(F90FLAGS_C) |
133 |
> |
F90FLAGS=$(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) |
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 \ |
195 |
– |
$(DIR)/mpiSimulation.cpp \ |
194 |
|
$(DIR)/Molecule.cpp \ |
195 |
|
$(DIR)/NPTf.cpp \ |
196 |
|
$(DIR)/NPTi.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)/NLModel0.cpp \ |
206 |
> |
$(DIR)/NLModel1.cpp \ |
207 |
> |
$(DIR)/Constraint.cpp \ |
208 |
> |
$(DIR)/SimpleBoundCons.cpp \ |
209 |
> |
$(DIR)/LinearCons.cpp \ |
210 |
> |
$(DIR)/NonlinearCons.cpp \ |
211 |
> |
$(DIR)/ConstraintList.cpp \ |
212 |
> |
$(DIR)/Minimizer1D.cpp \ |
213 |
> |
$(DIR)/ConjugateMinimizer.cpp \ |
214 |
> |
$(DIR)/Utility.cpp \ |
215 |
> |
$(DIR)/OOPSEMinimizerBase.cpp |
216 |
|
|
217 |
|
F90_FILES= \ |
218 |
|
$(DIR)/definitions_module.F90 \ |
219 |
|
$(DIR)/status_module.F90 \ |
220 |
|
$(DIR)/atype_module.F90 \ |
221 |
|
$(DIR)/calc_dipole_dipole.F90 \ |
222 |
+ |
$(DIR)/calc_charge_charge.F90 \ |
223 |
|
$(DIR)/calc_reaction_field.F90 \ |
224 |
|
$(DIR)/calc_LJ_FF.F90 \ |
225 |
|
$(DIR)/calc_eam.F90 \ |
232 |
|
$(DIR)/calc_gb.F90 \ |
233 |
|
$(DIR)/force_globals.F90 \ |
234 |
|
$(DIR)/mpiSimulation_module.F90 \ |
235 |
< |
$(DIR)/notifyCutoffs.F90 |
235 |
> |
$(DIR)/notifyCutoffs.F90 \ |
236 |
> |
$(DIR)/timing.F90 \ |
237 |
> |
$(DIR)/oopseMPI_module.F90 |
238 |
|
|
239 |
|
DIR:=. |
240 |
|
C_SRCS := $(C_FILES) |
374 |
|
obj/force_globals$(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) \ |
412 |
|
obj/do_Forces$(O) \ |
413 |
|
obj/notifyCutoffs$(O) |
414 |
|
|
415 |
+ |
obj/timing$(O): ./timing.F90 \ |
416 |
+ |
obj/do_Forces$(O) |
417 |
|
|
418 |
|
|
419 |
|
|
397 |
– |
|
398 |
– |
|
420 |
|
#MPI dependencies: |
421 |
|
|
422 |
|
MPIobj/definitions_module$(O): ./definitions_module.F90 |
425 |
|
|
426 |
|
MPIobj/status_module$(O): ./status_module.F90 |
427 |
|
|
428 |
< |
MPIobj/mpiSimulation_module$(O): ./mpiSimulation_module.F90 |
428 |
> |
MPIobj/oopseMPI_module$(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) \ |
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) \ |
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) |