Thank you very much, Pablo.
Now I compiled successfully a workable serial version using gfortran. It runs
well except that it fails with no error message when dealing with VDW
potentials (I tried both Ar and graphite_vdw in the Tests folder). Probably
these calculations need huge memory as you suggested.
Best,
Dangxin
--- On Tue, 1/5/10, Pablo A. Denis <pab...@fq.edu.uy> wrote:
From: Pablo A. Denis <pab...@fq.edu.uy>
Subject: Re: [SIESTA-L] Problem in compiling trunk-320
To: siesta-l@uam.es
Date: Tuesday, January 5, 2010, 10:27 PM
Dear Dangxin,
I
could not run trunk301. However, I have compiled trunk320 and the atom program
under suse linux enterprise server 10, iand using fort 10.1.015 and mkl
10.1.014.
It is running very well. I have
only one problem with the VDW-DF calculations, I get a segmentation
fault, probably because it "eats" a lot of memory, I am not sure because the
new
output does not tell how much memory is needed. For example I have a LDA
calculation that needs 200mb. The same
VDW-DF calculation crashes even when 4GB of memory are available.
the arch.make for the serial version is
below.
best regards,
pablo
#
# 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=intel9-mkl8
FPP=
FPP_OUTPUT=
FC=ifort
RANLIB=ranlib
SYS=nag
SP_KIND=4
DP_KIND=8
KINDS=$(SP_KIND)
$(DP_KIND)
FFLAGS= -O2 -mp1 -w
FPPFLAGS= -DFC_HAVE_FLUSH
-DFC_HAVE_ABORT
LDFLAGS= -static
FFLAGS_DEBUG= -g
EXTRA_LIBS=-lpthread
-lsvml
ARFLAGS_EXTRA=
FCFLAGS_fixed_f=
FCFLAGS_free_f90=
FPPFLAGS_fixed_F=
FPPFLAGS_free_F90=
GUIDE=/opt/intel/mkl/10.0.1.014/lib/em64t/libguide.a
BLAS=/opt/intel/mkl/10.0.1.014/lib/em64t/libmkl_em64t.a
LAPACK=/opt/intel/mkl/10.0.1.014/lib/em64t/libmkl_lapack.a
BLACS_LIBS=
SCALAPACK_LIBS=
COMP_LIBS=
NETCDF_LIBS=
NETCDF_INTERFACE=
LIBS=$(LAPACK) $(BLAS) $(GUIDE)
$(EXTRA_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) $<
----- Original Message -----
From:
Dangxin Wu
To: siesta-l@uam.es
Sent: Tuesday, January 05, 2010 8:10
PM
Subject: [SIESTA-L] Problem in compiling
trunk-320
Dear Siesta users,
I
managed to compile a serial version but it could not run, with the
following error message
"lib-4423 : UNRECOVERABLE library
error
An argument to inquiry function SIZE is a
disassociated
pointer or an unallocated array."
When I
tried to compile a parallel version, the compilation failed with error
message "Could not resolve generic procedure str
(/uufs/chpc.utah.edu/common/home/u0637133/trunk-320-siesta/parallel/new_nodes_on_sda/siesta-trunk-320/Src/siesta_cmlsubs.F90:
63".
I tried a few compilers (pgf, pathscale) with
no success. And there were no such problems when I compiled the
trunk-301 version.
Could you please help me out on this? Thank
you very much in advance.
Best regards,
Dangxin
