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) $(DECLARES) |
25 |
< |
FFLAGS=$(FFLAGS_C) $(DECLARES) |
25 |
> |
FFLAGS=$(FFLAGS_C) |
26 |
|
DEPFLAGS=$(CFLAGS_C) -I. -I../libBASS -I$(SPRNG_INC) $(MPI_INCLUDES) |
27 |
|
|
28 |
|
MPI_CFLAGS=$(CFLAGS) $(MPI_INCLUDES) $(MPI_DECLARES) |
29 |
|
MPI_CXXFLAGS=$(CXXFLAGS) $(MPI_INCLUDES) $(MPI_DECLARES) |
30 |
|
MPI_FFLAGS=$(FFLAGS) $(MPI_INCLUDES) $(MPI_DECLARES) |
31 |
|
|
32 |
+ |
SRC_DIR := $(PWD) |
33 |
+ |
|
34 |
|
# Then do the compile rules: |
35 |
|
|
36 |
|
obj/%.o: %.F90 |
37 |
< |
cd obj; $(FC) $(FFLAGS) -c ../$< |
37 |
> |
cd obj; $(FC) $(FFLAGS) -c $(SRC_DIR)/$< |
38 |
|
|
39 |
|
MPIobj/%.o: %.F90 |
40 |
< |
cd MPIobj; $(FC) $(MPI_FFLAGS) -c ../$< |
40 |
> |
cd MPIobj; $(FC) $(MPI_FFLAGS) -c $(SRC_DIR)/$< |
41 |
|
|
42 |
|
obj/%.o: %.cpp |
43 |
< |
cd obj; $(CXX) $(CXXFLAGS) -c ../$< |
43 |
> |
cd obj; $(CXX) $(CXXFLAGS) -c $(SRC_DIR)/$< |
44 |
|
|
45 |
|
MPIobj/%.o: %.cpp |
46 |
< |
cd MPIobj; $(CXX) $(MPI_CXXFLAGS) -c ../$< |
46 |
> |
cd MPIobj; $(CXX) $(MPI_CXXFLAGS) -c $(SRC_DIR)/$< |
47 |
|
|
48 |
|
obj/%.o: %.c |
49 |
< |
cd obj; $(CC) $(CFLAGS) -c ../$< |
49 |
> |
cd obj; $(CC) $(CFLAGS) -c $(SRC_DIR)/$< |
50 |
|
|
51 |
|
MPIobj/%.o: %.c |
52 |
< |
cd MPIobj; $(CC) $(MPI_CFLAGS) -c ../$< |
52 |
> |
cd MPIobj; $(CC) $(MPI_CFLAGS) -c $(SRC_DIR)/$< |
53 |
|
|
54 |
|
# Then list what we have to compile |
55 |
|
|
56 |
< |
C_FILES = $(DIR)/mpiForceField.c |
56 |
> |
C_FILES = \ |
57 |
> |
$(DIR)/mpiForceField.c \ |
58 |
> |
$(DIR)/fInfo.c |
59 |
|
|
60 |
|
CXX_FILES = \ |
61 |
+ |
$(DIR)/Atom.cpp \ |
62 |
|
$(DIR)/Bend.cpp \ |
63 |
|
$(DIR)/BendExtensions.cpp \ |
64 |
|
$(DIR)/Bond.cpp \ |
65 |
|
$(DIR)/BondExtensions.cpp \ |
61 |
– |
$(DIR)/DipoleTestFF.cpp \ |
66 |
|
$(DIR)/DirectionalAtom.cpp \ |
67 |
|
$(DIR)/DumpWriter.cpp \ |
68 |
+ |
$(DIR)/Exclude.cpp \ |
69 |
|
$(DIR)/InitializeFromFile.cpp \ |
70 |
< |
$(DIR)/LJ_FF.cpp \ |
70 |
> |
$(DIR)/LJFF.cpp \ |
71 |
> |
$(DIR)/EAM_FF.cpp \ |
72 |
|
$(DIR)/SimInfo.cpp \ |
73 |
|
$(DIR)/SimSetup.cpp \ |
74 |
|
$(DIR)/StatWriter.cpp \ |
75 |
< |
$(DIR)/Symplectic.cpp \ |
75 |
> |
$(DIR)/Integrator.cpp \ |
76 |
|
$(DIR)/Thermo.cpp \ |
77 |
|
$(DIR)/GhostBend.cpp \ |
78 |
|
$(DIR)/Torsion.cpp \ |
79 |
|
$(DIR)/TorsionExtensions.cpp \ |
80 |
< |
$(DIR)/TraPPE_ExFF.cpp \ |
75 |
< |
$(DIR)/TraPPEFF.cpp \ |
76 |
< |
$(DIR)/Verlet.cpp \ |
80 |
> |
$(DIR)/DUFF.cpp \ |
81 |
|
$(DIR)/randomSPRNG.cpp \ |
82 |
|
$(DIR)/fortranWrappers.cpp \ |
83 |
|
$(DIR)/ForceFields.cpp \ |
84 |
< |
$(DIR)/mpiSimulation.cpp |
84 |
> |
$(DIR)/mpiSimulation.cpp \ |
85 |
> |
$(DIR)/Molecule.cpp \ |
86 |
> |
$(DIR)/NVT.cpp \ |
87 |
> |
$(DIR)/NPTi.cpp \ |
88 |
> |
$(DIR)/NPTf.cpp \ |
89 |
> |
$(DIR)/NPTim.cpp \ |
90 |
> |
$(DIR)/NPTfm.cpp |
91 |
|
|
92 |
|
|
93 |
|
F90_FILES= \ |
94 |
|
$(DIR)/Linux_ifc_machdep.F90 \ |
95 |
+ |
$(DIR)/status_module.F90 \ |
96 |
|
$(DIR)/atype_module.F90 \ |
86 |
– |
$(DIR)/f_verlet_constrained.F90 \ |
97 |
|
$(DIR)/calc_dipole_dipole.F90 \ |
98 |
|
$(DIR)/calc_reaction_field.F90 \ |
99 |
|
$(DIR)/calc_LJ_FF.F90 \ |
100 |
+ |
$(DIR)/calc_eam.F90 \ |
101 |
|
$(DIR)/calc_sticky_pair.F90 \ |
102 |
|
$(DIR)/do_Forces.F90 \ |
103 |
|
$(DIR)/vector_class.F90 \ |
106 |
|
$(DIR)/neighborLists.F90 \ |
107 |
|
$(DIR)/calc_gb.F90 \ |
108 |
|
$(DIR)/force_globals.F90 \ |
109 |
< |
$(DIR)/mpiSimulation_module.F90 |
109 |
> |
$(DIR)/mpiSimulation_module.F90 \ |
110 |
> |
$(DIR)/notifyCutoffs.F90 |
111 |
|
|
112 |
|
DIR:=. |
113 |
|
C_SRCS := $(C_FILES) |
166 |
|
echo "# DO NOT DELETE THIS LINE - used by make depend" > Make.dep |
167 |
|
$(CC) $(DEPFLAGS) -MM $(C_SRCS) $(CXX_SRCS) \ |
168 |
|
| sed 's/\.o:/\$$(O)\ :/g' > Make.temp |
169 |
< |
cat Make.temp | sed 's/^/obj\//' >> Make.dep |
170 |
< |
cat Make.temp | sed 's/^/MPIobj\//' >> Make.dep |
169 |
> |
cat Make.temp | sed 's/^[a-zA-Z0-9]/obj\/&/g' >> Make.dep |
170 |
> |
cat Make.temp | sed 's/^[a-zA-Z0-9]/MPIobj\/&/g' >> Make.dep |
171 |
|
# ../scripts/sfmakedepend -I $(MPI_F90_MODS) -d obj -f ./Make.ftemp -h *.F90 |
172 |
|
# ../scripts/sfmakedepend -I $(MPI_F90_MODS) -d MPIobj -f ./Make.ftemp -h *.F90 |
173 |
|
# cat Make.ftemp | sed 's/\.o:/\$$(O)\ :/g' >> Make.dep |
183 |
|
|
184 |
|
include Make.dep |
185 |
|
|
186 |
< |
# known dependencies |
186 |
> |
obj/$(F_MACH_DEFS): ./Linux_ifc_machdep.F90 |
187 |
|
|
188 |
< |
obj/$(F_MACH_DEFS): Linux_ifc_machdep.F90 |
188 |
> |
obj/vector_class$(O): ./vector_class.F90 |
189 |
|
|
190 |
< |
obj/vector_class$(O): vector_class.F90 |
190 |
> |
obj/status_module$(O): ./status_module.F90 |
191 |
|
|
192 |
< |
obj/force_globals$(O): force_globals.F90 \ |
192 |
> |
obj/force_globals$(O): ./force_globals.F90 \ |
193 |
|
obj/$(F_MACH_DEFS) |
194 |
|
|
195 |
< |
obj/neighborLists$(O): neighborLists.F90 \ |
195 |
> |
obj/neighborLists$(O): ./neighborLists.F90 \ |
196 |
|
obj/$(F_MACH_DEFS) |
197 |
|
|
198 |
< |
obj/calc_sticky_pair$(O): calc_sticky_pair.F90 \ |
198 |
> |
obj/calc_sticky_pair$(O): ./calc_sticky_pair.F90 \ |
199 |
|
obj/$(F_MACH_DEFS) \ |
200 |
+ |
obj/simulation_module$(O) \ |
201 |
|
obj/force_globals$(O) |
202 |
|
|
203 |
< |
obj/calc_gb$(O): calc_gb.F90 \ |
203 |
> |
obj/calc_eam$(O): ./calc_eam.F90 \ |
204 |
|
obj/$(F_MACH_DEFS) \ |
205 |
+ |
obj/atype_module$(O) \ |
206 |
+ |
obj/simulation_module$(O) \ |
207 |
+ |
obj/vector_class$(O) \ |
208 |
+ |
obj/force_globals$(O) \ |
209 |
+ |
obj/status_module$(O) |
210 |
+ |
|
211 |
+ |
obj/calc_gb$(O): ./calc_gb.F90 \ |
212 |
+ |
obj/$(F_MACH_DEFS) \ |
213 |
+ |
obj/simulation_module$(O) \ |
214 |
|
obj/force_globals$(O) |
215 |
|
|
216 |
< |
obj/atype_module$(O): atype_module.F90 \ |
216 |
> |
obj/atype_module$(O): ./atype_module.F90 \ |
217 |
|
obj/$(F_MACH_DEFS) \ |
218 |
< |
obj/vector_class$(O) \ |
197 |
< |
obj/calc_sticky_pair$(O) \ |
198 |
< |
obj/calc_gb$(O) |
218 |
> |
obj/vector_class$(O) |
219 |
|
|
220 |
< |
obj/simulation_module$(O): simulation_module.F90 \ |
220 |
> |
obj/simulation_module$(O): ./simulation_module.F90 \ |
221 |
|
obj/$(F_MACH_DEFS) \ |
222 |
+ |
obj/vector_class$(O) \ |
223 |
+ |
obj/force_globals$(O) \ |
224 |
|
obj/atype_module$(O) \ |
225 |
|
obj/neighborLists$(O) |
226 |
|
|
227 |
< |
obj/calc_LJ_FF$(O): calc_LJ_FF.F90 \ |
227 |
> |
obj/calc_LJ_FF$(O): ./calc_LJ_FF.F90 \ |
228 |
|
obj/$(F_MACH_DEFS) \ |
229 |
|
obj/atype_module$(O) \ |
230 |
+ |
obj/simulation_module$(O) \ |
231 |
|
obj/vector_class$(O) \ |
232 |
|
obj/force_globals$(O) |
233 |
|
|
234 |
< |
obj/calc_reaction_field$(O): calc_reaction_field.F90 \ |
234 |
> |
obj/calc_reaction_field$(O): ./calc_reaction_field.F90 \ |
235 |
|
obj/$(F_MACH_DEFS) \ |
236 |
|
obj/vector_class$(O) \ |
237 |
|
obj/atype_module$(O) \ |
238 |
+ |
obj/simulation_module$(O) \ |
239 |
|
obj/force_globals$(O) |
240 |
|
|
241 |
< |
obj/calc_dipole_dipole$(O): calc_dipole_dipole.F90 \ |
241 |
> |
obj/calc_dipole_dipole$(O): ./calc_dipole_dipole.F90 \ |
242 |
|
obj/$(F_MACH_DEFS) \ |
243 |
|
obj/atype_module$(O) \ |
244 |
+ |
obj/simulation_module$(O) \ |
245 |
|
obj/force_globals$(O) \ |
246 |
|
obj/vector_class$(O) |
247 |
|
|
248 |
< |
obj/do_Forces$(O): do_Forces.F90 \ |
248 |
> |
obj/do_Forces$(O): ./do_Forces.F90 \ |
249 |
|
obj/$(F_MACH_DEFS) \ |
225 |
– |
obj/simulation_module$(O) \ |
250 |
|
obj/atype_module$(O) \ |
251 |
+ |
obj/simulation_module$(O) \ |
252 |
|
obj/neighborLists$(O) \ |
253 |
|
obj/calc_LJ_FF$(O) \ |
254 |
|
obj/calc_sticky_pair$(O) \ |
255 |
|
obj/calc_dipole_dipole$(O) \ |
256 |
|
obj/calc_reaction_field$(O) \ |
257 |
|
obj/calc_gb$(O) \ |
258 |
< |
obj/force_globals$(O) |
258 |
> |
obj/force_globals$(O) \ |
259 |
> |
obj/vector_class$(O) |
260 |
|
|
261 |
< |
obj/wrappers$(O): wrappers.F90 \ |
261 |
> |
obj/notifyCutoffs$(O): ./notifyCutoffs.F90 \ |
262 |
|
obj/$(F_MACH_DEFS) \ |
237 |
– |
obj/simulation_module$(O) \ |
263 |
|
obj/atype_module$(O) \ |
264 |
+ |
obj/calc_LJ_FF$(O) \ |
265 |
+ |
obj/calc_dipole_dipole$(O) \ |
266 |
+ |
obj/calc_reaction_field$(O) \ |
267 |
|
obj/do_Forces$(O) |
268 |
|
|
269 |
+ |
obj/wrappers$(O): ./wrappers.F90 \ |
270 |
+ |
obj/$(F_MACH_DEFS) \ |
271 |
+ |
obj/atype_module$(O) \ |
272 |
+ |
obj/simulation_module$(O) \ |
273 |
+ |
obj/calc_sticky_pair$(O) \ |
274 |
+ |
obj/calc_gb$(O) \ |
275 |
+ |
obj/do_Forces$(O) \ |
276 |
+ |
obj/notifyCutoffs$(O) |
277 |
+ |
|
278 |
+ |
|
279 |
+ |
|
280 |
+ |
|
281 |
+ |
|
282 |
+ |
|
283 |
|
#MPI dependencies: |
284 |
|
|
285 |
< |
MPIobj/$(F_MACH_DEFS): Linux_ifc_machdep.F90 |
285 |
> |
MPIobj/$(F_MACH_DEFS): ./Linux_ifc_machdep.F90 |
286 |
|
|
287 |
< |
MPIobj/vector_class$(O): vector_class.F90 |
287 |
> |
MPIobj/vector_class$(O): ./vector_class.F90 |
288 |
|
|
289 |
< |
MPIobj/mpiSimulation_module$(O): mpiSimulation_module.F90 |
289 |
> |
MPIobj/status_module$(O): ./status_module.F90 |
290 |
|
|
291 |
< |
MPIobj/force_globals$(O): force_globals.F90 \ |
291 |
> |
MPIobj/mpiSimulation_module$(O): ./mpiSimulation_module.F90 |
292 |
> |
|
293 |
> |
MPIobj/force_globals$(O): ./force_globals.F90 \ |
294 |
|
MPIobj/mpiSimulation_module$(O) \ |
295 |
|
MPIobj/$(F_MACH_DEFS) |
296 |
|
|
297 |
< |
MPIobj/neighborLists$(O): neighborLists.F90 \ |
297 |
> |
MPIobj/neighborLists$(O): ./neighborLists.F90 \ |
298 |
|
MPIobj/$(F_MACH_DEFS) \ |
299 |
|
MPIobj/mpiSimulation_module$(O) |
300 |
|
|
301 |
< |
MPIobj/calc_sticky_pair$(O): calc_sticky_pair.F90 \ |
301 |
> |
MPIobj/calc_sticky_pair$(O): ./calc_sticky_pair.F90 \ |
302 |
|
MPIobj/$(F_MACH_DEFS) \ |
303 |
+ |
MPIobj/simulation_module$(O) \ |
304 |
|
MPIobj/mpiSimulation_module$(O) \ |
305 |
|
MPIobj/force_globals$(O) |
306 |
|
|
307 |
< |
MPIobj/calc_gb$(O): calc_gb.F90 \ |
307 |
> |
MPIobj/calc_gb$(O): ./calc_gb.F90 \ |
308 |
|
MPIobj/$(F_MACH_DEFS) \ |
309 |
+ |
MPIobj/simulation_module$(O) \ |
310 |
|
MPIobj/mpiSimulation_module$(O) \ |
311 |
|
MPIobj/force_globals$(O) |
312 |
|
|
313 |
< |
MPIobj/atype_module$(O): atype_module.F90 \ |
313 |
> |
MPIobj/calc_eam$(O): ./calc_eam.F90 \ |
314 |
|
MPIobj/$(F_MACH_DEFS) \ |
315 |
+ |
MPIobj/atype_module$(O) \ |
316 |
+ |
MPIobj/simulation_module$(O) \ |
317 |
|
MPIobj/vector_class$(O) \ |
318 |
< |
MPIobj/calc_sticky_pair$(O) \ |
319 |
< |
MPIobj/calc_gb$(O) |
318 |
> |
MPIobj/force_globals$(O) \ |
319 |
> |
MPIobj/status_module$(O) |
320 |
|
|
321 |
< |
MPIobj/simulation_module$(O): simulation_module.F90 \ |
321 |
> |
|
322 |
> |
MPIobj/atype_module$(O): ./atype_module.F90 \ |
323 |
|
MPIobj/$(F_MACH_DEFS) \ |
324 |
+ |
MPIobj/vector_class$(O) |
325 |
+ |
|
326 |
+ |
MPIobj/simulation_module$(O): ./simulation_module.F90 \ |
327 |
+ |
MPIobj/$(F_MACH_DEFS) \ |
328 |
+ |
MPIobj/atype_module$(O) \ |
329 |
+ |
MPIobj/vector_class$(O) \ |
330 |
+ |
MPIobj/force_globals$(O) \ |
331 |
|
MPIobj/mpiSimulation_module$(O) \ |
332 |
|
MPIobj/atype_module$(O) \ |
333 |
|
MPIobj/neighborLists$(O) |
334 |
|
|
335 |
< |
MPIobj/calc_LJ_FF$(O): calc_LJ_FF.F90 \ |
335 |
> |
MPIobj/calc_LJ_FF$(O): ./calc_LJ_FF.F90 \ |
336 |
|
MPIobj/$(F_MACH_DEFS) \ |
337 |
+ |
MPIobj/atype_module$(O) \ |
338 |
+ |
MPIobj/simulation_module$(O) \ |
339 |
|
MPIobj/mpiSimulation_module$(O) \ |
340 |
|
MPIobj/atype_module$(O) \ |
341 |
|
MPIobj/vector_class$(O) \ |
342 |
|
MPIobj/force_globals$(O) |
343 |
|
|
344 |
< |
MPIobj/calc_reaction_field$(O): calc_reaction_field.F90 \ |
344 |
> |
MPIobj/calc_reaction_field$(O): ./calc_reaction_field.F90 \ |
345 |
|
MPIobj/$(F_MACH_DEFS) \ |
346 |
+ |
MPIobj/atype_module$(O) \ |
347 |
+ |
MPIobj/simulation_module$(O) \ |
348 |
|
MPIobj/mpiSimulation_module$(O) \ |
349 |
|
MPIobj/vector_class$(O) \ |
350 |
|
MPIobj/atype_module$(O) \ |
351 |
|
MPIobj/force_globals$(O) |
352 |
|
|
353 |
< |
MPIobj/calc_dipole_dipole$(O): calc_dipole_dipole.F90 \ |
353 |
> |
MPIobj/calc_dipole_dipole$(O): ./calc_dipole_dipole.F90 \ |
354 |
|
MPIobj/$(F_MACH_DEFS) \ |
295 |
– |
MPIobj/mpiSimulation_module$(O) \ |
355 |
|
MPIobj/atype_module$(O) \ |
356 |
+ |
MPIobj/simulation_module$(O) \ |
357 |
+ |
MPIobj/mpiSimulation_module$(O) \ |
358 |
|
MPIobj/force_globals$(O) \ |
359 |
|
MPIobj/vector_class$(O) |
360 |
|
|
361 |
< |
MPIobj/do_Forces$(O): do_Forces.F90 \ |
361 |
> |
MPIobj/do_Forces$(O): ./do_Forces.F90 \ |
362 |
|
MPIobj/$(F_MACH_DEFS) \ |
363 |
|
MPIobj/mpiSimulation_module$(O) \ |
303 |
– |
MPIobj/simulation_module$(O) \ |
364 |
|
MPIobj/atype_module$(O) \ |
365 |
+ |
MPIobj/simulation_module$(O) \ |
366 |
|
MPIobj/neighborLists$(O) \ |
367 |
|
MPIobj/calc_LJ_FF$(O) \ |
368 |
|
MPIobj/calc_sticky_pair$(O) \ |
369 |
|
MPIobj/calc_dipole_dipole$(O) \ |
370 |
|
MPIobj/calc_reaction_field$(O) \ |
371 |
|
MPIobj/calc_gb$(O) \ |
372 |
< |
MPIobj/force_globals$(O) |
372 |
> |
MPIobj/force_globals$(O) \ |
373 |
> |
MPIobj/vector_class$(O) |
374 |
|
|
375 |
< |
MPIobj/wrappers$(O): wrappers.F90 \ |
375 |
> |
MPIobj/notifyCutoffs$(O): ./notifyCutoffs.F90 \ |
376 |
|
MPIobj/$(F_MACH_DEFS) \ |
315 |
– |
MPIobj/mpiSimulation_module$(O) \ |
316 |
– |
MPIobj/simulation_module$(O) \ |
377 |
|
MPIobj/atype_module$(O) \ |
378 |
+ |
MPIobj/calc_LJ_FF$(O) \ |
379 |
+ |
MPIobj/calc_dipole_dipole$(O) \ |
380 |
+ |
MPIobj/calc_reaction_field$(O) \ |
381 |
|
MPIobj/do_Forces$(O) |
382 |
+ |
|
383 |
+ |
MPIobj/wrappers$(O): ./wrappers.F90 \ |
384 |
+ |
MPIobj/$(F_MACH_DEFS) \ |
385 |
+ |
MPIobj/mpiSimulation_module$(O) \ |
386 |
+ |
MPIobj/atype_module$(O) \ |
387 |
+ |
MPIobj/simulation_module$(O) \ |
388 |
+ |
MPIobj/calc_sticky_pair$(O) \ |
389 |
+ |
MPIobj/calc_gb$(O) \ |
390 |
+ |
MPIobj/do_Forces$(O) \ |
391 |
+ |
MPIobj/notifyCutoffs$(O) |