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
