Hi all,
Currently, I've successfully compiled the siesta-trunk-449 with the
following tools:
ifort/12.1.6 + impi/4.1.1.036 + mkl 11.1
When I run the test ch4, I meet the error like this:
----------------
werner@debian:~/software/hpc/siesta/siesta-trunk-449/Tests/ch4$ mpirun
-np 4 siesta < ch4.fdf
....
siesta: Stress tensor (nonmol+kin) (eV/Ang**3):
0.002678 -0.000013 0.000052
-0.000013 0.002847 0.000214
0.000052 0.000215 0.003480
siesta: Pressure (nonmol+kin): -4.80886025 kBar
Broyden_optim: max_history for broyden: 5
Broyden_optim: cycle on maxit: T
Broyden_optim: initial inverse jacobian: 1.0000
Broyden_optim: No of elements: 9
zm_broyden_optimizer: No target stress found, assuming hydrostatic
MD.TargetPressure.
zm_broyden_optimizer: No target stress found, assuming hydrostatic
MD.TargetPressure.
zm_broyden_optimizer: No target stress found, assuming hydrostatic
MD.TargetPressure.
zm_broyden_optimizer: No target stress found, assuming hydrostatic
MD.TargetPressure.
cgvc_zmatrix: Target stress (kBar)
cgvc_zmatrix: 0.000 0.000 0.000
cgvc_zmatrix: 0.000 0.000 0.000
cgvc_zmatrix: 0.000 0.000 0.000
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line
Source
siesta 000000000183A319 Unknown Unknown Unknown
siesta 0000000001838C90 Unknown Unknown Unknown
siesta 00000000017EA9D2 Unknown Unknown Unknown
siesta 0000000001799FC3 Unknown Unknown Unknown
siesta 000000000179FB3B Unknown Unknown Unknown
libpthread.so.0 00007F17A6ECF030 Unknown Unknown Unknown
siesta 000000000066062F Unknown Unknown Unknown
siesta 000000000070D980 Unknown Unknown Unknown
siesta 0000000000587009 Unknown Unknown Unknown
siesta 000000000081F8C1 Unknown Unknown Unknown
siesta 000000000041994C Unknown Unknown Unknown
libc.so.6 00007F17A5C36EAD Unknown Unknown Unknown
siesta 0000000000419829 Unknown Unknown Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line
Source
siesta 000000000183A319 Unknown Unknown Unknown
siesta 0000000001838C90 Unknown Unknown Unknown
siesta 00000000017EA9D2 Unknown Unknown Unknown
siesta 0000000001799FC3 Unknown Unknown Unknown
siesta 000000000179FB3B Unknown Unknown Unknown
libpthread.so.0 00007FA64DF44030 Unknown Unknown Unknown
siesta 000000000066062F Unknown Unknown Unknown
siesta 000000000070D980 Unknown Unknown Unknown
siesta 0000000000587009 Unknown Unknown Unknown
siesta 000000000081F8C1 Unknown Unknown Unknown
siesta 000000000041994C Unknown Unknown Unknown
libc.so.6 00007FA64CCABEAD Unknown Unknown Unknown
siesta 0000000000419829 Unknown Unknown Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line
Source
siesta 000000000183A319 Unknown Unknown Unknown
siesta 0000000001838C90 Unknown Unknown Unknown
siesta 00000000017EA9D2 Unknown Unknown Unknown
siesta 0000000001799FC3 Unknown Unknown Unknown
siesta 000000000179FB3B Unknown Unknown Unknown
libpthread.so.0 00007FED2F9EC030 Unknown Unknown Unknown
siesta 000000000066062F Unknown Unknown Unknown
siesta 000000000070D980 Unknown Unknown Unknown
siesta 0000000000587009 Unknown Unknown Unknown
siesta 000000000081F8C1 Unknown Unknown Unknown
siesta 000000000041994C Unknown Unknown Unknown
libc.so.6 00007FED2E753EAD Unknown Unknown Unknown
siesta 0000000000419829 Unknown Unknown Unknown
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line
Source
siesta 000000000183A319 Unknown Unknown Unknown
siesta 0000000001838C90 Unknown Unknown Unknown
siesta 00000000017EA9D2 Unknown Unknown Unknown
siesta 0000000001799FC3 Unknown Unknown Unknown
siesta 000000000179FB3B Unknown Unknown Unknown
libpthread.so.0 00007F882DA69030 Unknown Unknown Unknown
siesta 000000000066062F Unknown Unknown Unknown
siesta 000000000070D980 Unknown Unknown Unknown
siesta 0000000000587009 Unknown Unknown Unknown
siesta 000000000081F8C1 Unknown Unknown Unknown
siesta 000000000041994C Unknown Unknown Unknown
libc.so.6 00007F882C7D0EAD Unknown Unknown Unknown
siesta 0000000000419829 Unknown Unknown Unknown
-----------------
While all of the other tests have been run and completed successfullly.
Any hints on this issue?
The arch.make used by my is as following:
--------------
#
# 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=ifort-from-composer_xe_2011_sp1.13.367+(mkl,impi)-from-l_ics_2013.1.039_intel64
DUMMY_FOX= --enable-dummy
FPP=
FPP_OUTPUT=
FC=mpifc -fc=ifort
RANLIB=ranlib
SYS=nag
SP_KIND=4
DP_KIND=8
KINDS=$(SP_KIND) $(DP_KIND)
FFLAGS= -O3 -xSSE4.2
FPPFLAGS= -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DGRID_DP -DPHI_GRID_SP
-DBROYDEN_DP -DMPI
LDFLAGS=-static-intel
ARFLAGS_EXTRA=
FCFLAGS_fixed_f=
FCFLAGS_free_f90=
FPPFLAGS_fixed_F=
FPPFLAGS_free_F90=
MKL_LIBS=-Wl,--start-group
$(MKLROOT)/lib/intel64/libmkl_scalapack_lp64.a
$(MKLROOT)/lib/intel64/libmkl_blacs_intelmpi_lp64.a
$(MKLROOT)/lib/intel64/libmkl_intel_lp64.a
$(MKLROOT)/lib/intel64/libmkl_sequential.a
$(MKLROOT)/lib/intel64/libmkl_core.a -Wl,--end-group -lpthread -lm
BLAS_LIBS=$(MKLROOT)/lib/intel64/libmkl_blas95_lp64.a
LAPACK_LIBS=$(MKLROOT)/lib/intel64/libmkl_lapack95_lp64.a
BLACS_LIBS=#-lmkl_blacs_intelmpi_lp64
SCALAPACK_LIBS=#-lmkl_scalapack_lp64
COMP_LIBS=dc_lapack.a
NETCDF_LIBS=
NETCDF_INTERFACE=
LIBS=$(MKL_LIBS) $(SCALAPACK_LIBS) $(BLACS_LIBS) $(LAPACK_LIBS)
$(BLAS_LIBS) $(NETCDF_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=/opt/intel/impi/4.1.1.036/intel64/include -I.
#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) $<
--------------
Regards
--
Hongyi Zhao <[email protected]>
Xinjiang Technical Institute of Physics and Chemistry
Chinese Academy of Sciences
GnuPG DSA: 0xD108493
