Dear Siesta Users,
I have a problem with TBTrans crashing with a SegFault.
I am using Siesta 3.0 b beta, on Red Hat Linux Enterprise Client v 5.4, and I
compile the transiesta build exactly according to the manual (using the
arch.file created using Src/configure.) I am not using MPI - it is a serial
build. I have pasted my arch.make file at the foot of the email.
After a successful build, I then built Util/TBTrans/tbtrans using make.
Apparent success so far.
I then tried the transiesta test files provided in: Test/transiesta/Fast.
Transiesta ran without errors and created the elec.fast.TSHS file (which I then
copied into the Scat working folder.) It also successfully created the
scat.fast.TSHS and scat.fast.TDSE files. The output files look like the ones in
the example folders. So far, so good.
But when I try to run TBTrans, I get a Segmentation fault as soon as it starts
calculating the transport (directly after calculating the contour and printing
out the unit cell. This is despite having 4Gb RAM in the machine; and this
being only a 9 atom system in total (3 atoms in the SR and 3 atoms in each
electrode.)
I have tried both gfortran and g95 compilers, and both with and without the
-DPGRID option in arch.make
Has anyone use TBTrans successfully in this release; or can anyone spot any
problems with my arch.make ?
Many thanks
Cathy
#
# 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=x86_64-unknown-linux-gnu--unknown
FPP=
FPP_OUTPUT=
FC=g95
RANLIB=ranlib
SYS=nag
SP_KIND=4
DP_KIND=8
KINDS=$(SP_KIND) $(DP_KIND)
FFLAGS=-g -O2
FPPFLAGS= -DFC_HAVE_FLUSH -DFC_HAVE_ABORT
DEFS=-DGRID_DP
LDFLAGS=
ARFLAGS_EXTRA=
FCFLAGS_fixed_f=
FCFLAGS_free_f90=
FPPFLAGS_fixed_F=
FPPFLAGS_free_F90=
BLAS_LIBS=-lblas
LAPACK_LIBS=-llapack
BLACS_LIBS=
SCALAPACK_LIBS=
COMP_LIBS=dc_lapack.a
NETCDF_LIBS=
NETCDF_INTERFACE=
LIBS=$(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=
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) $<
