Three posts showing slightly different ways of building SIESTA on debian may seem a bit excessive, but I figured I'd do a post on a simple 'bullet-proof' way of building SIESTA on debian jessie.
For ACML, see http://verahill.blogspot.com.au/2015/07/614-siesta-with-mpi-on-debian-jessie.html
For MKL (not all MKL versions work using that post): http://verahill.blogspot.com.au/2015/07/615-siesta-on-debian-jessie-with-intel.html
See those posts for detailed build instructions. I'll only give you the arch.make here -- for the rest, see either of the above posts.
I've got a node with intel mkl 2013.sp1.3.174 which hasn't got the blacs openmpi libs, so I ended up building SIESTA with the SIESTA BLAS and LAPACK libraries, and using the debian BLACS and SCALAPACK libs.
Install the libs with
Here's the arch.make:
For ACML, see http://verahill.blogspot.com.au/2015/07/614-siesta-with-mpi-on-debian-jessie.html
For MKL (not all MKL versions work using that post): http://verahill.blogspot.com.au/2015/07/615-siesta-on-debian-jessie-with-intel.html
See those posts for detailed build instructions. I'll only give you the arch.make here -- for the rest, see either of the above posts.
I've got a node with intel mkl 2013.sp1.3.174 which hasn't got the blacs openmpi libs, so I ended up building SIESTA with the SIESTA BLAS and LAPACK libraries, and using the debian BLACS and SCALAPACK libs.
Install the libs with
sudo apt-get install libblacs-openmpi1 libopenmpi-dev libscalapack-openmpi1 libblacs-mpi-dev libscalapack-mpi-dev
Here's the arch.make:
At some point in the future, when my nodes are free, I might do a bit of basic performance testing using the different versions.
#
# 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) $(DP_KIND)
FFLAGS=-g -O2
FPPFLAGS= -DMPI -DFC_HAVE_FLUSH -DFC_HAVE_ABORT
LDFLAGS=
ARFLAGS_EXTRA=
FCFLAGS_fixed_f=
FCFLAGS_free_f90=
FPPFLAGS_fixed_F=
FPPFLAGS_free_F90=
BLAS_LIBS=
LAPACK_LIBS=
BLACS_LIBS=-L/usr/lib -lblacs-openmpi
SCALAPACK_LIBS=-L/usr/lib -lscalapack-openmpi
COMP_LIBS=dc_lapack.a liblapack.a libblas.a
NETCDF_LIBS=
NETCDF_INTERFACE=
MPI_LIBS=-L/usr/lib/openmpi/lib -lmpi -lmpi_f90 -lmpi_f77
LIBS=$(SCALAPACK_LIBS) $(BLACS_LIBS) $(LAPACK_LIBS) $(BLAS_LIBS) $(NETCDF_LIBS) $(MPI_LIBS) -lpthread
#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) $<
This is dummy text. It is not meant to be read. Accordingly, it is difficult to figure out when to end it. But then, this is dummy text. It is not meant to be read. Period.
ConversionConversion EmoticonEmoticon