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) $(DECLARES) |
29 |
|
MPI_CXXFLAGS=$(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 |
57 |
|
|
58 |
|
CXX_FILES = \ |
59 |
+ |
$(DIR)/Atom.cpp \ |
60 |
|
$(DIR)/Bend.cpp \ |
61 |
|
$(DIR)/BendExtensions.cpp \ |
62 |
|
$(DIR)/Bond.cpp \ |
63 |
|
$(DIR)/BondExtensions.cpp \ |
61 |
– |
$(DIR)/DipoleTestFF.cpp \ |
64 |
|
$(DIR)/DirectionalAtom.cpp \ |
65 |
|
$(DIR)/DumpWriter.cpp \ |
66 |
+ |
$(DIR)/Exclude.cpp \ |
67 |
|
$(DIR)/InitializeFromFile.cpp \ |
68 |
< |
$(DIR)/LJ_FF.cpp \ |
68 |
> |
$(DIR)/LJFF.cpp \ |
69 |
|
$(DIR)/SimInfo.cpp \ |
70 |
|
$(DIR)/SimSetup.cpp \ |
71 |
|
$(DIR)/StatWriter.cpp \ |
72 |
< |
$(DIR)/Symplectic.cpp \ |
72 |
> |
$(DIR)/Integrator.cpp \ |
73 |
|
$(DIR)/Thermo.cpp \ |
74 |
|
$(DIR)/GhostBend.cpp \ |
75 |
|
$(DIR)/Torsion.cpp \ |
76 |
|
$(DIR)/TorsionExtensions.cpp \ |
77 |
< |
$(DIR)/TraPPE_ExFF.cpp \ |
75 |
< |
$(DIR)/TraPPEFF.cpp \ |
76 |
< |
$(DIR)/Verlet.cpp \ |
77 |
> |
$(DIR)/DUFF.cpp \ |
78 |
|
$(DIR)/randomSPRNG.cpp \ |
79 |
|
$(DIR)/fortranWrappers.cpp \ |
80 |
|
$(DIR)/ForceFields.cpp \ |
81 |
< |
$(DIR)/mpiSimulation.cpp |
81 |
> |
$(DIR)/mpiSimulation.cpp \ |
82 |
> |
$(DIR)/Molecule.cpp \ |
83 |
> |
$(DIR)/NVT.cpp |
84 |
|
|
85 |
|
|
86 |
|
F90_FILES= \ |
104 |
|
C_SRCS := $(C_FILES) |
105 |
|
CXX_SRCS := $(CXX_FILES) |
106 |
|
F90_SRCS := $(F90_FILES) |
107 |
+ |
SRCS := $(C_SRCS) $(CXX_SRCS) $(F90_SRCS) |
108 |
|
|
109 |
|
DIR:=obj |
110 |
|
C_OBJS := $(C_FILES:.c=.o) |
124 |
|
|
125 |
|
# Possible make targets: |
126 |
|
|
127 |
< |
all: libmdtools.a libmdtools_MPI.a |
127 |
> |
all: Make.dep libmdtools.a libmdtools_MPI.a |
128 |
|
|
129 |
|
libmdtools.a: $(OBJS) |
130 |
|
$(RM) $@ |
148 |
|
for i in $(LIBSUBDIRS); do \ |
149 |
|
(cd $$i; $(RM) *.o *.mod) || exit 1; \ |
150 |
|
done |
151 |
< |
$(RM) libmdtools.a libmdtools_MPI.a *.o *.mod *~ Make.temp Make.ftemp |
151 |
> |
$(RM) libmdtools.a libmdtools_MPI.a *.o *.mod *~ Make.temp Make.ftemp Make.dep |
152 |
|
|
153 |
< |
depend : |
153 |
> |
depend : Make.dep |
154 |
> |
|
155 |
> |
Make.dep : $(SRCS) |
156 |
|
echo "Only C dependencies are made automagically!" |
157 |
|
echo "# DO NOT DELETE THIS LINE - used by make depend" > Make.dep |
158 |
|
$(CC) $(DEPFLAGS) -MM $(C_SRCS) $(CXX_SRCS) \ |
159 |
|
| sed 's/\.o:/\$$(O)\ :/g' > Make.temp |
160 |
|
cat Make.temp | sed 's/^/obj\//' >> Make.dep |
161 |
|
cat Make.temp | sed 's/^/MPIobj\//' >> Make.dep |
162 |
< |
# ../utils/sfmakedepend -I $(MPI_F90_MODS) -d obj -f ./Make.ftemp -h *.F90 |
163 |
< |
# ../utils/sfmakedepend -I $(MPI_F90_MODS) -d MPIobj -f ./Make.ftemp -h *.F90 |
162 |
> |
# ../scripts/sfmakedepend -I $(MPI_F90_MODS) -d obj -f ./Make.ftemp -h *.F90 |
163 |
> |
# ../scripts/sfmakedepend -I $(MPI_F90_MODS) -d MPIobj -f ./Make.ftemp -h *.F90 |
164 |
|
# cat Make.ftemp | sed 's/\.o:/\$$(O)\ :/g' >> Make.dep |
165 |
|
$(RM) Make.ftemp Make.temp |
166 |
|
|
174 |
|
|
175 |
|
include Make.dep |
176 |
|
|
177 |
< |
# known dependencies |
177 |
> |
obj/$(F_MACH_DEFS): ./Linux_ifc_machdep.F90 |
178 |
|
|
179 |
< |
obj/$(F_MACH_DEFS): Linux_ifc_machdep.F90 |
179 |
> |
obj/vector_class$(O): ./vector_class.F90 |
180 |
|
|
181 |
< |
obj/vector_class$(O): vector_class.F90 |
176 |
< |
|
177 |
< |
obj/force_globals$(O): force_globals.F90 \ |
181 |
> |
obj/force_globals$(O): ./force_globals.F90 \ |
182 |
|
obj/$(F_MACH_DEFS) |
183 |
|
|
184 |
< |
obj/neighborLists$(O): neighborLists.F90 \ |
184 |
> |
obj/neighborLists$(O): ./neighborLists.F90 \ |
185 |
|
obj/$(F_MACH_DEFS) |
186 |
|
|
187 |
< |
obj/calc_sticky_pair$(O): calc_sticky_pair.F90 \ |
187 |
> |
obj/calc_sticky_pair$(O): ./calc_sticky_pair.F90 \ |
188 |
|
obj/$(F_MACH_DEFS) \ |
189 |
+ |
obj/simulation_module$(O) \ |
190 |
|
obj/force_globals$(O) |
191 |
|
|
192 |
< |
obj/calc_gb$(O): calc_gb.F90 \ |
192 |
> |
obj/calc_gb$(O): ./calc_gb.F90 \ |
193 |
|
obj/$(F_MACH_DEFS) \ |
194 |
+ |
obj/simulation_module$(O) \ |
195 |
|
obj/force_globals$(O) |
196 |
|
|
197 |
< |
obj/atype_module$(O): atype_module.F90 \ |
197 |
> |
obj/atype_module$(O): ./atype_module.F90 \ |
198 |
|
obj/$(F_MACH_DEFS) \ |
199 |
< |
obj/vector_class$(O) \ |
194 |
< |
obj/calc_sticky_pair$(O) \ |
195 |
< |
obj/calc_gb$(O) |
199 |
> |
obj/vector_class$(O) |
200 |
|
|
201 |
< |
obj/simulation_module$(O): simulation_module.F90 \ |
201 |
> |
obj/simulation_module$(O): ./simulation_module.F90 \ |
202 |
|
obj/$(F_MACH_DEFS) \ |
203 |
+ |
obj/vector_class$(O) \ |
204 |
+ |
obj/force_globals$(O) \ |
205 |
|
obj/atype_module$(O) \ |
206 |
|
obj/neighborLists$(O) |
207 |
|
|
208 |
< |
obj/calc_LJ_FF$(O): calc_LJ_FF.F90 \ |
208 |
> |
obj/calc_LJ_FF$(O): ./calc_LJ_FF.F90 \ |
209 |
|
obj/$(F_MACH_DEFS) \ |
210 |
|
obj/atype_module$(O) \ |
211 |
+ |
obj/simulation_module$(O) \ |
212 |
|
obj/vector_class$(O) \ |
213 |
|
obj/force_globals$(O) |
214 |
|
|
215 |
< |
obj/calc_reaction_field$(O): calc_reaction_field.F90 \ |
215 |
> |
obj/calc_reaction_field$(O): ./calc_reaction_field.F90 \ |
216 |
|
obj/$(F_MACH_DEFS) \ |
217 |
|
obj/vector_class$(O) \ |
218 |
|
obj/atype_module$(O) \ |
219 |
+ |
obj/simulation_module$(O) \ |
220 |
|
obj/force_globals$(O) |
221 |
|
|
222 |
< |
obj/calc_dipole_dipole$(O): calc_dipole_dipole.F90 \ |
222 |
> |
obj/calc_dipole_dipole$(O): ./calc_dipole_dipole.F90 \ |
223 |
|
obj/$(F_MACH_DEFS) \ |
224 |
|
obj/atype_module$(O) \ |
225 |
+ |
obj/simulation_module$(O) \ |
226 |
|
obj/force_globals$(O) \ |
227 |
|
obj/vector_class$(O) |
228 |
|
|
229 |
< |
obj/do_Forces$(O): do_Forces.F90 \ |
229 |
> |
obj/do_Forces$(O): ./do_Forces.F90 \ |
230 |
|
obj/$(F_MACH_DEFS) \ |
222 |
– |
obj/simulation_module$(O) \ |
231 |
|
obj/atype_module$(O) \ |
232 |
+ |
obj/simulation_module$(O) \ |
233 |
|
obj/neighborLists$(O) \ |
234 |
|
obj/calc_LJ_FF$(O) \ |
235 |
|
obj/calc_sticky_pair$(O) \ |
238 |
|
obj/calc_gb$(O) \ |
239 |
|
obj/force_globals$(O) |
240 |
|
|
241 |
< |
obj/wrappers$(O): wrappers.F90 \ |
241 |
> |
obj/wrappers$(O): ./wrappers.F90 \ |
242 |
|
obj/$(F_MACH_DEFS) \ |
234 |
– |
obj/simulation_module$(O) \ |
243 |
|
obj/atype_module$(O) \ |
244 |
+ |
obj/simulation_module$(O) \ |
245 |
+ |
obj/calc_sticky_pair$(O) \ |
246 |
+ |
obj/calc_gb$(O) \ |
247 |
|
obj/do_Forces$(O) |
248 |
|
|
249 |
|
#MPI dependencies: |
250 |
|
|
251 |
< |
MPIobj/$(F_MACH_DEFS): Linux_ifc_machdep.F90 |
251 |
> |
MPIobj/$(F_MACH_DEFS): ./Linux_ifc_machdep.F90 |
252 |
|
|
253 |
< |
MPIobj/vector_class$(O): vector_class.F90 |
253 |
> |
MPIobj/vector_class$(O): ./vector_class.F90 |
254 |
|
|
255 |
< |
MPIobj/mpiSimulation_module$(O): mpiSimulation_module.F90 |
255 |
> |
MPIobj/mpiSimulation_module$(O): ./mpiSimulation_module.F90 |
256 |
|
|
257 |
< |
MPIobj/force_globals$(O): force_globals.F90 \ |
257 |
> |
MPIobj/force_globals$(O): ./force_globals.F90 \ |
258 |
|
MPIobj/mpiSimulation_module$(O) \ |
259 |
|
MPIobj/$(F_MACH_DEFS) |
260 |
|
|
261 |
< |
MPIobj/neighborLists$(O): neighborLists.F90 \ |
261 |
> |
MPIobj/neighborLists$(O): ./neighborLists.F90 \ |
262 |
|
MPIobj/$(F_MACH_DEFS) \ |
263 |
|
MPIobj/mpiSimulation_module$(O) |
264 |
|
|
265 |
< |
MPIobj/calc_sticky_pair$(O): calc_sticky_pair.F90 \ |
265 |
> |
MPIobj/calc_sticky_pair$(O): ./calc_sticky_pair.F90 \ |
266 |
|
MPIobj/$(F_MACH_DEFS) \ |
267 |
+ |
MPIobj/simulation_module$(O) \ |
268 |
|
MPIobj/mpiSimulation_module$(O) \ |
269 |
|
MPIobj/force_globals$(O) |
270 |
|
|
271 |
< |
MPIobj/calc_gb$(O): calc_gb.F90 \ |
271 |
> |
MPIobj/calc_gb$(O): ./calc_gb.F90 \ |
272 |
|
MPIobj/$(F_MACH_DEFS) \ |
273 |
+ |
MPIobj/simulation_module$(O) \ |
274 |
|
MPIobj/mpiSimulation_module$(O) \ |
275 |
|
MPIobj/force_globals$(O) |
276 |
|
|
277 |
< |
MPIobj/atype_module$(O): atype_module.F90 \ |
277 |
> |
MPIobj/atype_module$(O): ./atype_module.F90 \ |
278 |
|
MPIobj/$(F_MACH_DEFS) \ |
279 |
< |
MPIobj/vector_class$(O) \ |
267 |
< |
MPIobj/calc_sticky_pair$(O) \ |
268 |
< |
MPIobj/calc_gb$(O) |
279 |
> |
MPIobj/vector_class$(O) |
280 |
|
|
281 |
< |
MPIobj/simulation_module$(O): simulation_module.F90 \ |
281 |
> |
MPIobj/simulation_module$(O): ./simulation_module.F90 \ |
282 |
|
MPIobj/$(F_MACH_DEFS) \ |
283 |
+ |
MPIobj/atype_module$(O) \ |
284 |
+ |
MPIobj/vector_class$(O) \ |
285 |
+ |
MPIobj/force_globals$(O) \ |
286 |
|
MPIobj/mpiSimulation_module$(O) \ |
287 |
|
MPIobj/atype_module$(O) \ |
288 |
|
MPIobj/neighborLists$(O) |
289 |
|
|
290 |
< |
MPIobj/calc_LJ_FF$(O): calc_LJ_FF.F90 \ |
290 |
> |
MPIobj/calc_LJ_FF$(O): ./calc_LJ_FF.F90 \ |
291 |
|
MPIobj/$(F_MACH_DEFS) \ |
292 |
+ |
MPIobj/atype_module$(O) \ |
293 |
+ |
MPIobj/simulation_module$(O) \ |
294 |
|
MPIobj/mpiSimulation_module$(O) \ |
295 |
|
MPIobj/atype_module$(O) \ |
296 |
|
MPIobj/vector_class$(O) \ |
297 |
|
MPIobj/force_globals$(O) |
298 |
|
|
299 |
< |
MPIobj/calc_reaction_field$(O): calc_reaction_field.F90 \ |
299 |
> |
MPIobj/calc_reaction_field$(O): ./calc_reaction_field.F90 \ |
300 |
|
MPIobj/$(F_MACH_DEFS) \ |
301 |
+ |
MPIobj/atype_module$(O) \ |
302 |
+ |
MPIobj/simulation_module$(O) \ |
303 |
|
MPIobj/mpiSimulation_module$(O) \ |
304 |
|
MPIobj/vector_class$(O) \ |
305 |
|
MPIobj/atype_module$(O) \ |
306 |
|
MPIobj/force_globals$(O) |
307 |
|
|
308 |
< |
MPIobj/calc_dipole_dipole$(O): calc_dipole_dipole.F90 \ |
308 |
> |
MPIobj/calc_dipole_dipole$(O): ./calc_dipole_dipole.F90 \ |
309 |
|
MPIobj/$(F_MACH_DEFS) \ |
292 |
– |
MPIobj/mpiSimulation_module$(O) \ |
310 |
|
MPIobj/atype_module$(O) \ |
311 |
+ |
MPIobj/simulation_module$(O) \ |
312 |
+ |
MPIobj/mpiSimulation_module$(O) \ |
313 |
|
MPIobj/force_globals$(O) \ |
314 |
|
MPIobj/vector_class$(O) |
315 |
|
|
316 |
< |
MPIobj/do_Forces$(O): do_Forces.F90 \ |
316 |
> |
MPIobj/do_Forces$(O): ./do_Forces.F90 \ |
317 |
|
MPIobj/$(F_MACH_DEFS) \ |
318 |
|
MPIobj/mpiSimulation_module$(O) \ |
300 |
– |
MPIobj/simulation_module$(O) \ |
319 |
|
MPIobj/atype_module$(O) \ |
320 |
+ |
MPIobj/simulation_module$(O) \ |
321 |
|
MPIobj/neighborLists$(O) \ |
322 |
|
MPIobj/calc_LJ_FF$(O) \ |
323 |
|
MPIobj/calc_sticky_pair$(O) \ |
326 |
|
MPIobj/calc_gb$(O) \ |
327 |
|
MPIobj/force_globals$(O) |
328 |
|
|
329 |
< |
MPIobj/wrappers$(O): wrappers.F90 \ |
329 |
> |
MPIobj/wrappers$(O): ./wrappers.F90 \ |
330 |
|
MPIobj/$(F_MACH_DEFS) \ |
331 |
|
MPIobj/mpiSimulation_module$(O) \ |
313 |
– |
MPIobj/simulation_module$(O) \ |
332 |
|
MPIobj/atype_module$(O) \ |
333 |
+ |
MPIobj/simulation_module$(O) \ |
334 |
+ |
MPIobj/calc_sticky_pair$(O) \ |
335 |
+ |
MPIobj/calc_gb$(O) \ |
336 |
|
MPIobj/do_Forces$(O) |
316 |
– |
|
317 |
– |
|