Dear Giacomo Did you tried to compile with a lower optimization level? -o1 for example? Regards Ricardo
---------------------- Dr. Ricardo Faccio Prof. Adj. de Física Av. Gral. Flores 2124. CC 1157. CP 11800. Phone: + 598 2 924 9859 Fax: + 598 2 924 1906 Web: http://cryssmat.fq.edu.uy/ricardo/ricardo.htm El 24/07/2012, a las 04:15, Giacomo Giorgi <[email protected]> escribió: > 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")
