Thanks for your kind reply. I have changed the arch.make file
accordingly and trying for last two days to compile siesta without any
success. Somehow I have complied it, but it only runs in serial mode.
And when I give the command [mpirun -np 10 ./siesta < File.fdf >
File.out], the following error comes
/state/partition1/home/Utpal/apps/intel/composer_xe_2013.2.146/composer_xe_2013.2.146/mpirt/bin/intel64/mpirun:
line 96:
/state/partition1/home/Utpal/apps/intel/composer_xe_2013.2.146/composer_xe_2013.2.146/mpirt/bin/intel64/mpivars.sh:
No such file or directory
I cannot find any clue to these problems. Any help will be highly
appreciated. The arch.make file is
*******************************************************************
#
# 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=f95
FC=/usr/lib64/openmpi/bin/mpif90
RANLIB=ranlib
SYS=nag
SP_KIND=4
DP_KIND=8
KINDS=$(SP_KIND) $(DP_KIND)
FFLAGS=-g -O2
FPPFLAGS= -DFC_HAVE_FLUSH -DFC_HAVE_ABORT
LDFLAGS=
ARFLAGS_EXTRA=
FCFLAGS_fixed_f=
FCFLAGS_free_f90=
FPPFLAGS_fixed_F=
FPPFLAGS_free_F90=
LIBPATH=/opt/scalapack-2.0.2
BLAS_LIBS=/usr/lib/libblas.a
LAPACK_LIBS=/usr/lib/liblapack.a
#BLACS_LIBS=-lblacs
BLACS_LIBS=/export/home/Utpal/apps/intel/composer_xe_2013.2.146/mkl/lib/intel64/libmkl_blacs_openmpi_ilp64.a
#SCALAPACK_LIBS=-lscalapack
SCALAPACK_LIBS=/export/home/Utpal/apps/intel/composer_xe_2013.2.146/mkl/lib/intel64/libmkl_scalapack_ilp64.a
COMP_LIBS=dc_lapack.a
NETCDF_LIBS=
NETCDF_INTERFACE=
LIBS=$(SCALAPACK_LIBS) $(BLACS_LIBS) $(LAPACK_LIBS) $(BLAS_LIBS)
#LIBS= -llibscalapack -libblacs -liblapack -libblas -lmpi
#$(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=/opt/openmpi/include/
DEFS_MPI=-DMPI
#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) $<
40,0-1 92%
.f90.o:
$(FC) -c $(FFLAGS) $(INCFLAGS) $(FCFLAGS_free_f90) $<
77,0-1 Bot
On 3/19/13, Nick Papior Andersen <nickpap...@gmail.com> wrote:
> Please clear out your Obj dir of all directories and run
> ../Src/obj_setup.sh again.
>
> You also need to alter your arch.make file to actually use MPI. f95 is, as
> far as I know, a standard Fortran compiler
> and not a MPI-compliant compiler, are you using links/aliases (which would
> be a bad idea)?
>
> The fortran MPI compiler is, most likely, named mpif90 (from OpenMPI
> version >=1.7 it will be advised to use "mpifort").
>
> Kind regards Nick
>
> 2013/3/17 bedamani singh <bedaman...@gmail.com>
>
>> Dear siesta user,
>>
>> I am trying to compile the parallel version of siesta-3.1 on Redhat
>> enterprise linux 6.3.
>> All the required library files (Mpi, blas, lapack, scalapack, blacs) have
>> been installed. Also I
>> have edited and included the lines in the file arch.make
>>
>> MPI_INTERFACE=libmpi_f90.a
>> MPI_INCLUDE=/usr/local/include
>> DEFS_MPI=-DMPI
>>
>>
>>
>> But when I type make, the following error comes
>>
>> make[1]: Entering directory `/home/Utpal/apps/siesta-3.1/Obj/MPI'
>> f95 -c -g -O2 -I/usr/include/mpich2-x86_64 -DFC_HAVE_FLUSH
>> -DFC_HAVE_ABORT /home/Utpal/apps/siesta-3.1/Src/MPI/mpi.F
>> /home/Utpal/apps/siesta-3.1/Src/MPI/mpi.F:54: Error: Can't open included
>> file 'V_S.uses'
>>
>>
>> Please help me to figure out and solve the problem.
>> Thanks in advance
>>
>>
>> With regards,
>> Bedamani
>>
>
