Re: [SIESTA-L] Problem in installing parallel version of siesta 2.0.2

Tue, 27 Jul 2010 14:19:46 -0700 

Dear All,

Thanks a lot for the suggestion relating to compilation.

I have compiled siesta successfully.

Am running it in parallel. I read in the manual that for parallel execution,
the keys

BlockSize
ProcessorY
Diag.ParallelOverK   true ( if K point parallelization)

has to be included.

my question is howto choose Blocksize and ProcessorY ?

is there any thumb rule?

Please help.

Cheers

Somesh


On 07/27/2010 09:30 PM, Marcos Veríssimo Alves wrote:

Somesh,
Have you tried following the instruction the compiler gives you? That is, including -qzerosize among the compilation flags?
Enclosed is a copy of my own arch.make I used to compile siesta in cineca, in the sp5 cluster, while I was at the ICTP. Notice that the flags include -qzerosize ... and it worked fine.
Send my best regards to Sandro and Ralph, not to mention Milena, Rosa and Nicoletta! :) 

Marcos
On Tue, Jul 27, 2010 at 9:00 PM, Somesh Kumar Bhattacharya <[email protected] <mailto:[email protected]>> wrote: 


    Dear All,

    I am trying to install siesta-2.0.2 on sp6 IBM SP6 Linux - AIX (in
    cineca).

    The arch.make generated is as follows :

    #
    # 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.
    #
    .SUFFIXES:
    .SUFFIXES: .f .F .o .a .f90 .F90

    SIESTA_ARCH=rs6000-ibm-aix--Xlf

    FPP=
    FPP_OUTPUT=
    FC=mpxlf
    RANLIB=ranlib

    SYS=xlf

    SP_KIND=1
    DP_KIND=8
    KINDS=$(SP_KIND) $(DP_KIND)

    FFLAGS=-g
    FPPFLAGS= -WF,-DMPI -WF,-DFC_HAVE_ABORT
    LDFLAGS=

    ARFLAGS_EXTRA=

    FCFLAGS_fixed_f=-qfixed -qsuffix=cpp=f
    FCFLAGS_free_f90=
    FPPFLAGS_fixed_F=-qfixed -qsuffix=cpp=F
    FPPFLAGS_free_F90=

    BLAS_LIBS=/cineca/prod/libraries/blacs/1.1/xl--10.1/lib/libblacs.a
    LAPACK_LIBS=dc_lapack.a liblapack.a -lesslsmp
    /cineca/prod/libraries/lapack/3.2.1/xl--10.1/lib/liblapack.a
    BLACS_LIBS=
    
SCALAPACK_LIBS=/cineca/prod/libraries/scalapack/1.8.0/xl--10.1/lib/libscalapack.a

    COMP_LIBS=dc_lapack.a liblapack.a

    NETCDF_LIBS=
    NETCDF_INTERFACE=

    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=libmpi_f90.a
    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)  $<



    The error during the compilation is  :

    "matel.f", line 222.19: 1514-051 (S) Upper bound is less than lower
    bound.  Please specify the -qzerosize option or use the xlf90
    command to
    compile programs with zero-sized arrays.
    "matel.f", line 248.19: 1514-051 (S) Upper bound is less than lower
    bound.  Please specify the -qzerosize option or use the xlf90
    command to
    compile programs with zero-sized arrays.
    ** matel   === End of Compilation 2 ===
    1501-511  Compilation failed for file matel.f.
    make: 1254-004 The error code from the last command is 1.

    Please help.

    Regards,

    Somesh

<<attachment: somesh.vcf>>

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