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: [email protected]
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
