Hi Roberto,
Thanks for your answer. I re-compiled siesta with the changes in the
arch.make file as you suggested:
####################################################################################
# This file is part of the SIESTA package.
#
# Copyright (c) Fundacion General Universidad Autonoma de Madrid:
# E.Artacho, J.Gale, A.Garcia, J.Junquera, P.Ordejon, D.Sanchez-Portal
# and J.M.Soler, 1996- .
#
# Use of this software constitutes agreement with the full conditions
# given in the SIESTA license, as signed by all legitimate users.
#
.SUFFIXES:
.SUFFIXES: .f .F .o .a .f90 .F90
SIESTA_ARCH=i686-pc-linux-gnu
FPP=
FPP_OUTPUT=
FC=mpif90
RANLIB=ranlib
SYS=nag
SP_KIND=4
DP_KIND=8
KINDS=$(SP_KIND) $(DP_KIND)
FFLAGS= -g -O2
FPPFLAGS= -DMPI -DFC_HAVE_FLUSH -DFC_HAVE_ABORT
LDFLAGS=
ARFLAGS_EXTRA=
FCFLAGS_fixed_f=
FCFLAGS_free_f90=
FPPFLAGS_fixed_F=
FPPFLAGS_free_F90=
BLAS_LIBS=/usr/local/src/BLAS/LIB/blas_LINUX.a
LAPACK_LIBS=/usr/local/src/lapack-3.2.2/LIB/lapack_LINUX.a
BLACS_LIBS=/usr/local/src/BLACS/LIB/blacsCinit_MPI-LINUX-0.a
/usr/local/src/BLACS/LIB/blacsF77init_MPI-LINUX-0.a
/usr/local/src/BLACS/LIB/blacs_MPI-LINUX-0.a
SCALAPACK_LIBS=/usr/local/src/scalapack-1.8.0/LIB/libscalapack.a
THREAD_LIBS=/usr/lib/libpthread_nonshared.a
COMP_LIBS=dc_lapack.a
NETCDF_LIBS=
NETCDF_INTERFACE=
LIBS=$(SCALAPACK_LIBS) $(BLACS_LIBS) $(LAPACK_LIBS) $(BLAS_LIBS)
$(NETCDF_LIBS) $(THREAD_LIBS)
#SIESTA needs an F90 interface to MPI
#This will give you SIESTA's own implementation
#If your compiler vendor offers an alternative, you may change
#to it here.
MPI_INTERFACE= libmpi_f90.a
MPI_INCLUDE=./
#Dependency rules are created by autoconf according to whether
#discrete preprocessing is necessary or not.
.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) $<
##################################################################################################
Again compilation ended successfully, but unfortunately siesta stops with
the following error message when I try running with "mpirun -n 2 <input.fdf
|tee output.out"
Initializing Density Matrix...
InitMesh: MESH = 90 x 90 x 90 = 729000
InitMesh: Mesh cutoff (required, used) = 50.000 55.966 Ry
[martin-laptop:19070] *** Process received signal ***
[martin-laptop:19071] *** Process received signal ***
[martin-laptop:19071] Signal: Segmentation fault (11)
[martin-laptop:19071] Signal code: Address not mapped (1)
[martin-laptop:19071] Failing at address: 0x18
* Maximum dynamic memory allocated = 23 MB
[martin-laptop:19070] Signal: Segmentation fault (11)
[martin-laptop:19070] Signal code: Address not mapped (1)
[martin-laptop:19070] Failing at address: 0x18
[martin-laptop:19071] [ 0] [0xf03410]
[martin-laptop:19071] [ 1] siesta-3.0-MPI(blacs_gridinit_+0xd6) [0x8380c26]
[martin-laptop:19071] [ 2] siesta-3.0-MPI(rdiag_+0x251e) [0x811f5ae]
[martin-laptop:19071] [ 3] siesta-3.0-MPI(diagg_+0x301) [0x80a6bd1]
[martin-laptop:19071] [ 4] siesta-3.0-MPI(diagon_+0xf93) [0x809a823]
[martin-laptop:19071] [ 5]
siesta-3.0-MPI(__m_compute_dm_MOD_compute_dm+0xc3f) [0x8132abf]
[martin-laptop:19071] [ 6]
siesta-3.0-MPI(__m_siesta_forces_MOD_siesta_forces+0xb3) [0x814b053]
[martin-laptop:19071] [ 7] siesta-3.0-MPI(MAIN__+0x52) [0x814b2f2]
[martin-laptop:19071] [ 8] siesta-3.0-MPI(main+0x2b) [0x83c7d7b]
[martin-laptop:19071] [ 9]
/lib/tls/i686/cmov/libc.so.6(__libc_start_main+0xe6) [0x3a3bd6]
[martin-laptop:19071] [10] siesta-3.0-MPI() [0x807b071]
[martin-laptop:19071] *** End of error message ***
[martin-laptop:19070] [ 0] [0xc87410]
[martin-laptop:19070] [ 1] siesta-3.0-MPI(blacs_gridinit_+0xd6) [0x8380c26]
[martin-laptop:19070] [ 2] siesta-3.0-MPI(rdiag_+0x251e) [0x811f5ae]
[martin-laptop:19070] [ 3] siesta-3.0-MPI(diagg_+0x301) [0x80a6bd1]
[martin-laptop:19070] [ 4] siesta-3.0-MPI(diagon_+0xf93) [0x809a823]
[martin-laptop:19070] [ 5]
siesta-3.0-MPI(__m_compute_dm_MOD_compute_dm+0xc3f) [0x8132abf]
[martin-laptop:19070] [ 6]
siesta-3.0-MPI(__m_siesta_forces_MOD_siesta_forces+0xb3) [0x814b053]
[martin-laptop:19070] [ 7] siesta-3.0-MPI(MAIN__+0x52) [0x814b2f2]
[martin-laptop:19070] [ 8] siesta-3.0-MPI(main+0x2b) [0x83c7d7b]
[martin-laptop:19070] [ 9]
/lib/tls/i686/cmov/libc.so.6(__libc_start_main+0xe6) [0x29ebd6]
[martin-laptop:19070] [10] siesta-3.0-MPI() [0x807b071]
[martin-laptop:19070] *** End of error message ***
--------------------------------------------------------------------------
mpirun noticed that process rank 1 with PID 19071 on node martin-laptop
exited on signal 11 (Segmentation fault).
--------------------------------------------------------------------------
Thanks again for looking through your emails and your time in answering
these questions.
Cheers,
Martin.-
--
Universidad Nacional de Córdoba
Facultad de Ciencias Químicas
Departamento de Matemática y Física
Edificio Integrador - Subsuelo
Ciudad Universitaria
X5000HUA - Córdoba
Argentina
Tel/Fax. +54 351 434-4972
