Dear All,
I am testing siesta 3.1 in a new machine and what I find is a very
weird behaviour. I mean, the compilation in the new machine went fine. No
error.
Now, testing the SAME .fdf in two different machines I find that in one
case the job runs correctly, while in the new installed machine I get this
error (to be honest the very first time I see it...)
atom: SANKEY-TYPE ORBITALS:
atom: Selected multiple-zeta basis: split
SPLIT: Orbitals with angular momentum L= 0
SPLIT: Basis orbitals for state 4s
SPLIT: PAO cut-off radius determined from an
SPLIT: energy shift= 0.010000 Ry
izeta = 1
lambda = 1.000000
rc = 7.644166
energy = -0.324319
kinetic = 0.245534
potential(screened) = -0.569853
potential(ionic) = -2.471917
WARNING: Minimum split_norm parameter: 0.50423. Will not be able to
generate orbital with split_norm = 0.15000
See manual for new split options
ERROR STOP from Node: 0
this is the beginning of the config.log:
This file contains any messages produced by compilers while
running configure, to aid debugging if configure makes a mistake.
It was created by siesta configure 2.0, which was
generated by GNU Autoconf 2.59. Invocation command line was
$ ../Src/configure
## --------- ##
## Platform. ##
## --------- ##
hostname = princeps
uname -m = x86_64
uname -r = 2.6.18-164.15.1.el5
uname -s = Linux
uname -v = #1 SMP Wed Mar 17 11:30:06 EDT 2010
/usr/bin/uname -p = unknown
/bin/uname -X = unknown
/bin/arch = x86_64
/usr/bin/arch -k = unknown
/usr/convex/getsysinfo = unknown
hostinfo = unknown
/bin/machine = unknown
/usr/bin/oslevel = unknown
/bin/universe = unknown
PATH: /usr/local/VASP-5.2.8/bin
PATH: /usr/local/CPMD-3.13.2/bin
PATH: /usr/local/octopus-3.2.0/bin
PATH: /usr/local/openmpi-intel111/bin
PATH: /opt/intel/Compiler/11.1/072/bin/intel64
PATH: /opt/intel/Compiler/11.1/072/bin/intel64
PATH: /usr/share/lava/1.0/linux2.6-glibc2.5-x86_64/bin
PATH: /usr/share/lava/1.0/linux2.6-glibc2.5-x86_64/sbin
PATH: /usr/lib64/qt-3.3/bin
PATH: /usr/kerberos/bin
PATH: /usr/local/bin
PATH: /bin
PATH: /usr/bin
PATH: /home/giacomo/bin
and this is my "arch.make":
#
# 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=mpif90
RANLIB=ranlib
SYS=nag
SP_KIND=4
DP_KIND=8
KINDS=$(SP_KIND) $(DP_KIND)
FFLAGS=-O3 -xP -g
FPPFLAGS= -DMPI -DFC_HAVE_FLUSH -DFC_HAVE_ABORT
LDFLAGS=
ARFLAGS_EXTRA=
FCFLAGS_fixed_f=
FCFLAGS_free_f90=
FPPFLAGS_fixed_F=
FPPFLAGS_free_F90=
BLAS_LIBS=-lblas
LAPACK_LIBS=-llapack
NETCDF_LIBS=
NETCDF_INTERFACE=
#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=/usr/local/openmpi-intel91/include/
LIBS=-L/opt/intel/cmkl/9.1/lib_ilp64/em64t -lmkl_scalapacktesting_intel \
-lmkl_scalapack -lmkl_blacs_openmpi \
-lmkl_lapack -lmkl_em64t -lguide -lpthread -lrt -lsvml
#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) $<
Any idea??
Thanks in advance,
Giacomo
--
* * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * *
* Giacomo Giorgi *
* Assistant Professor *
* Research Center for Advanced Science and Technology (RCAST), *
* The University of Tokyo *
* 4-6-1, Komaba, Meguro-ku, Tokyo 153-8904, Japan *
* tel./fax: +81 3 5452 5442 *
* * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * *
"Oltre le illusioni di Timbuctu'
e le gambe lunghe di Babalu' c'era questa strada...
Questa strada zitta che vola via come una farfalla,
una nostalgia, nostalgia al gusto di curacao...
Forse un giorno meglio mi spieghero'..."
(Paolo Conte, "Hemingway")
