616. SIESTA on debian jessie with debian blacs, scalapack and SIESTA blas

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

sudo apt-get install libblacs-openmpi1 libopenmpi-dev libscalapack-openmpi1 libblacs-mpi-dev libscalapack-mpi-dev

Here's the 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=-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)  $<

At some point in the future, when my nodes are free, I might do a bit of basic performance testing using the different versions.