Hello,
we found a bug where compiling Siesta-2.0 [1] with pathf90-3.1 results
in a wrong values for the ion-ion energy and ion-electron energy.
Convergence is normal (same number auf steps and so on) and also the
result for electron-electron interaction is correct. So we think
the Self Constance Procedure and Wave Functions are correct.
We compared the result with binaries produced by gnu compiler and intel
one. This bug only happens for the pathscale compiler. Does anybody
seen this bug also?
The behaviour is for serial and mpich version the same.
Please find the make-file attached - is there an error in the way
we did the compilation with pathscale?
Somehow .. in the first mail body was missing ... sorry for this!
MfG
Plänitz
--makefile--
#
# 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, 1996-2006.
#
# Use of this software constitutes agreement with the full conditions
# given in the SIESTA license, as signed by all legitimate users.
#
MPIdir = /opt/mpi/path/mpich2-1.0.6p1
.SUFFIXES:
.SUFFIXES: .f .F .o .a .f90 .F90
SIESTA_ARCH=x86_64-unknown-linux-gnu--unknown
FPP=
FPP_OUTPUT=
FC=$(MPIdir)/bin/mpif90
RANLIB=ranlib
SYS=nag
SP_KIND=4
DP_KIND=8
KINDS=$(SP_KIND) $(DP_KIND)
FFLAGS=-g -Wl,-R/opt/compiler/pathscale/lib/3.1
#FPPFLAGS= -DMPI -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DCDF
FPPFLAGS= -DMPI -DFC_HAVE_FLUSH -DFC_HAVE_ABORT
LDFLAGS=-static -m64 -ipa
ARFLAGS_EXTRA=
FCFLAGS_fixed_f=
FCFLAGS_free_f90=
FPPFLAGS_fixed_F=
FPPFLAGS_free_F90=
BLACSdir = /opt/applications/blacs/BLACS_pathf90_mpich2-1.0.6p1/LIB
BLAS_LIBS=/opt/math/acml-4.0.1-pathscale/lib/libacml.a
#LAPACK_LIBS=/opt/math/acml-4.0.1-pathscale/lib/libacml.a
BLACS_LIBS=$(BLACSdir)/blacsCinit_MPI-LINUX-0.a
$(BLACSdir)/blacsF77init_MPI-LINUX-0.a $(BLACSdir)/blacs_MPI-LINUX-0.a
SCALAPACK_LIBS=/opt/applications/scalapack/scalapack-1.8.0_path-mpich2-1.0.6p1-acml/libscalapack.a
#COMP_LIBS=libnetcdf_f90.a
#NETCDF_LIBS=/usr/lib/libnetcdf.a
LIBS=$(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=/opt/mpi/path/mpich2-1.0.6p1/lib/libmpi_f90.a
MPI_INTERFACE=libmpi_f90.a
#MPI_INTERFACE=MPI/Interfaces.o
MPI_INCLUDE=/opt/mpi/path/mpich2-1.0.6p1/src/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) $<
-----------------------------------------------
GWT-TUD GmbH - Geschäftsstelle Chemnitz
Projektgruppe Materialberechnungen
Annaberger Straße 240
09125 Chemnitz
Telefon: 0371 5347591
Email: [EMAIL PROTECTED]
Internet: http://www.matcalc.de
Geschäftsführer: Dr. Reinhard Kretzschmar, Reinhard Sturm
Die GWT-TUD GmbH ist eingetragen beim Amtsgericht Dresden - HRB: 13 840
