615. SIESTA on debian jessie with intel mkl and ifort

It's pretty similar to what I described in http://verahill.blogspot.com.au/2015/07/614-siesta-with-mpi-on-debian-jessie.html, with the main differences being the SCALAPACK, FC, BLACS and BLAS settings in arch.make

I presume that (the sadly no longer free for non-US academics) MKL was set up as shown here: http://verahill.blogspot.com.au/2013/06/465-intel-mkl-math-kernel-library-on.html

I haven't run all the tests on the build yet, but most of the ones that I tried worked, with the exception of the benzene test which came out with "Failure to converge standard eigenproblem", which is described here: http://departments.icmab.es/leem/siesta/Documentation/Manuals/manual-2.0/node47.html and isn't due to the build parameters.

NOTE: this doesn't work on mkl version 2013.sp1.3.174 as the blacs openmpi lib is missing. It does work on 2013.3.163, which is the version I used below. I have no idea why the libraries supplied with mkl are so different.

Follow

sudo apt-get install libopenmpi-dev
sudo mkdir /opt/siesta
sudo chown $USER /opt/siesta
cd /opt/siesta
wget http://departments.icmab.es/leem/siesta/CodeAccess/Code/siesta-3.2-pl-5.tgz
tar xvf siesta-3.2-pl-5.tgz
cd siesta-3.2-pl-5/Obj
sh ../Src/obj_setup.sh
../Src/./configure --enable-mpi

Edit 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=ifort
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=-L/opt/intel/mkl/lib/intel64 -lmkl_intel_lp64 -lmkl_core -lmkl_sequential
LAPACK_LIBS=dc_lapack.a liblapack.a
BLACS_LIBS=/opt/intel/mkl/lib/intel64/libmkl_blacs_openmpi_lp64.a
SCALAPACK_LIBS=-L/opt/intel/mkl/lib/intel64 -lmkl_scalapack_lp64


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=/usr/lib/openmpi/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)  $<

Then build:

make

You can edit Tests/test.mk to make sure that it's pointing to your siesta executable (or make a symlink to siesta in /opt/siest/siesta-3.2-pl-5/) and that it uses mpirun and the appropriate number of threads.

Then run make in Tests/ to run all the tests.