I see, I'll check them. Thank you very much. Andrés Lizano Villalobos
El mar., 26 feb. 2019 15:03, Nick Papior <[email protected]> escribió: > Many of them *should* be very small. There are floating point round-off > errors which makes it very hard to reproduce exactly the same numbers. > So you should look at which quantities are un-equal, and if they are, are > they within a respectable difference. > > Den man. 25. feb. 2019 kl. 22.03 skrev Andrés Lizano Villalobos < > [email protected]>: > >> Dear Siesta users, >> >> I've compiled siesta using the arch.make file shown at the end of this >> message. When I ran the test available all of them show difference respect >> to the reference outputs in the Reference directory. Some of this appears >> to be small. I'll appreciate if someone can tell if this problem is caused >> by something in the compilation process or any information about it that >> can help. >> >> >> Thank you very much in advance. >> >> >> >> #################################################arch.make################################################################# >> .SUFFIXES: >> .SUFFIXES: .f .F .o .c .a .f90 .F90 >> >> SIESTA_ARCH = unknown >> >> CC = gcc >> FPP = $(FC) -E -P -x c >> FC = gfortran >> FC_SERIAL = gfortran >> >> FFLAGS = -O2 -fPIC -ftree-vectorize >> >> AR = ar >> RANLIB = ranlib >> >> SYS = nag >> >> SP_KIND = 4 >> DP_KIND = 8 >> KINDS = $(SP_KIND) $(DP_KIND) >> >> LDFLAGS = >> >> COMP_LIBS = libsiestaLAPACK.a libsiestaBLAS.a >> >> FPPFLAGS = $(DEFS_PREFIX)-DFC_HAVE_ABORT >> >> >> #LIBS = -L${MKLROOT}/lib/intel64 -Wl,--no-as-needed -lmkl_gf_ilp64 >> -lmkl_sequential -lmkl_core -lpthread -lm -ldl >> >> FFLAGS += -fopenmp >> LIBS += -fopenmp >> >> # Dependency rules --------- >> >> FFLAGS_DEBUG = -g -O1 # your appropriate flags here... >> >> # The atom.f code is very vulnerable. Particularly the Intel compiler >> # will make an erroneous compilation of atom.f with high optimization >> # levels. >> atom.o: atom.F >> $(FC) -c $(FFLAGS_DEBUG) $(INCFLAGS) $(FPPFLAGS) >> $(FPPFLAGS_fixed_F) $< >> >> .c.o: >> $(CC) -c $(CFLAGS) $(INCFLAGS) $(CPPFLAGS) $< >> .F.o: >> $(FC) -c $(FFLAGS) $(INCFLAGS) $(FPPFLAGS) $(FPPFLAGS_fixed_F) $< >> .F90.o: >> $(FC) -c $(FFLAGS) $(INCFLAGS) $(FPPFLAGS) $(FPPFLAGS_free_F90) $< >> .f.o: >> $(FC) -c $(FFLAGS) $(INCFLAGS) $(FCFLAGS_fixed_f) $< >> .f90.o: >> $(FC) -c $(FFLAGS) $(INCFLAGS) $(FCFLAGS_free_f90) $< >> >> ########################################################################################################################### >> > > > -- > Kind regards Nick >
