Hi again, checking the results from the test I found some of them to be
big. Once again I ask the same as above. Is this caused by something in the
way I compile the program. Any clue will be appreciated.
The compilation flags can be found at the top.
Thank you very much.
El mar., 26 feb. 2019 a las 16:54, Andrés Lizano Villalobos (<
lizanoandres...@gmail.com>) escribió:
> I see, I'll check them. Thank you very much.
>
> Andrés Lizano Villalobos
>
> El mar., 26 feb. 2019 15:03, Nick Papior <nickpap...@gmail.com> 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 <
>> lizanoandres...@gmail.com>:
>>
>>> 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
>>
>
