Hi!
Time ago I obtained the same error with intel 11.X and the only solution
was to modify siesta_force.F (pay atention ONLY with 11.X version) (the
information for intel 10.X at the end of mail :P ):
Just only move the line " use m_scfconvergence_test" at the end of "use
m_convergence, only: reset, set_tolerance" line in siesta_force.F :
subroutine siesta_forces(istep)
use siesta_cml
use m_state_init
use m_setup_hamiltonian
use m_compute_dm
use m_post_scf_work
use m_mixer
USE siesta_options
use parallel, only: IOnode
use m_state_analysis
use m_steps
use sys, only : die
use m_convergence, only: converger_t
use m_convergence, only: reset, set_tolerance
use m_scfconvergence_test
the original siesta_force.F is this one:
subroutine siesta_forces(istep)
use siesta_cml
use m_state_init
use m_setup_hamiltonian
use m_compute_dm
use m_scfconvergence_test
use m_post_scf_work
use m_mixer
USE siesta_options
use parallel, only: IOnode
use m_state_analysis
use m_steps
use sys, only : die
use m_convergence, only: converger_t
use m_convergence, only: reset, set_tolerance
For the 10.X version I suggest you to use the ORIGINAL siesta_forces, I
pass you my arch.make, hope it helps!! But I advise you that with my
arch.make 2 of the siesta's test fails.
My compiler/mkl/mpi version:
intel compiler 10.1.025
intel mkl 10.1.3.027
OpenMPI1.3
____________________________________________________
#
# 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.
#
SIESTA_ARCH=intel-mkl
#
# Intel fortran compiler for linux with mkl optimized blas and lapack
#
# Be sure to experiment with different optimization options.
# You have quite a number of combinations to try...
#
FC=mpif90
#
FFLAGS= -w -mp -O0
FFLAGS_DEBUG= -g
FFLAGS_CHECKS= -g -O0 -debug full -traceback -C
LDFLAGS=-Vaxlib
COMP_LIBS=
RANLIB=ranlib
#
NETCDF_LIBS=
NETCDF_INTERFACE=
FPPFLAGS_CDF=
#
MPI_INTERFACE=libmpi_f90.a
MPI_INCLUDE=/opt/openmpi-1.3_intel10.1/include
FPPFLAGS_MPI=-DMPI -DFC_HAVE_FLUSH -DFC_HAVE_ABORT
#
MKLPATH=/opt/intel/mkl/10.1.3.027/lib/em64t
LIBS= -L$(MKLPATH) -lmkl $(MKLPATH)/libmkl_scalapack_lp64.a
$(MKLPATH)/libmkl_solver_lp64.a -Wl,--start-group
$(MKLPATH)/libmkl_intel_lp64.a $(MKLPATH)/libmkl_intel_thread.a
$(MKLPATH)/libmkl_core.a $(MKLPATH)/libmkl_blacs_openmpi_lp64.a
-Wl,--end-group -openmp -lpthread
SYS=bsd
FPPFLAGS= $(FPPFLAGS_CDF) $(FPPFLAGS_MPI)
#
.F.o:
$(FC) -c $(FFLAGS) $(INCFLAGS) $(FPPFLAGS) $<
.f.o:
$(FC) -c $(FFLAGS) $(INCFLAGS) $<
.F90.o:
$(FC) -c $(FFLAGS) $(INCFLAGS) $(FPPFLAGS) $<
.f90.o:
$(FC) -c $(FFLAGS) $(INCFLAGS) $<
#
______
Finally The failed tests:
>>>> Running var_cell test...
==> Copying pseudopotential file for Mg...
==> Copying pseudopotential file for C...
==> Copying pseudopotential file for O...
==> Running SIESTA as mpirun -np 4 siesta
[g9nodei3:29385] *** Process received signal ***
[g9nodei3:29385] Signal: Segmentation fault (11)
...
>>>> Running fe test...
==> Copying pseudopotential file for Fe...
==> Running SIESTA as mpirun -np 4 siesta
[g9nodei3:29446] *** Process received signal ***
[g9nodei3:29446] Signal: Segmentation fault (11)
[g9nodei3:29446] Signal code: Address not mapped (1)
[g9nodei3:29446] Failing at address: 0x60
[g9nodei3:29446] [ 0] /lib64/libpthread.so.0 [0x2ac2cb809140]
[g9nodei3:29446] [ 1] /opt/openmpi-1.3_intel10.1/lib/openmpi/mca_pml_ob1.so
[0x2
ac2ce24a00b]
[g9nodei3:29446] [ 2] /opt/openmpi-1.3_intel10.1/lib/openmpi/mca_pml_ob1.so
[0x2
ac2ce249787]
....
CU and be patient!!!
jordi inglés
