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) $<
###########################################################################################################################
