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Hi,
I have openmpi.gcc/1.8.8 via module load
I follow the manual and prepare the arch.make file for parallel
compilation
$ cat arch.make
#-------------------------------------------------------------------
# arch.make file for gfortran compiler.
# To use this arch.make file you should rename it to
# arch.make
# or make a sym-link.
# For an explanation of the flags see DOCUMENTED-TEMPLATE.make
.SUFFIXES:
.SUFFIXES: .f .F .o .c .a .f90 .F90
SIESTA_ARCH = unknown
CC = mpicc
FPP = $(FC) -E -P -x c
FC = mpif90
MPI_INTERFACE = libmpi_f90.a
MPI_INCLUDE=.
FPPFLAGS += -DMPI
#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/apps/lic/intel/2017/mkl/lib/intel64
-lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64
LIBS += /apps/unit/XXX/scalapack-2.0.2/libscalapack.a
# 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) $<
Everything goes ok, no errors apparently but
$ ./siesta
Siesta Version : v4.1-b4
Architecture : unknown
Compiler version: GNU Fortran (GCC) 4.8.5 20150623 (Red Hat
4.8.5-4)
Compiler flags : mpif90 -O2 -fPIC -ftree-vectorize
PP flags : -DFC_HAVE_ABORT -DSIESTA__DIAG_2STAGE
-DSIESTA__MRRR
Libraries : libsiestaLAPACK.a libsiestaBLAS.a
/apps/unit/XXX/scalapack-2.0.2/libscalapackk.a
SERIAL version
* Running in serial mode
>> Start of run: 23-NOV-2018 8:36:09
***********************
* WELCOME TO SIESTA *
***********************
reinit: Reading from standard input
reinit: Dumped input in INPUT_TMP.26113
************************** Dump of input data file
****************************
any idea or suggestion to compile the parallel version? thank
you.
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