Compiling SIESTA 3.2 on ARCHER

Instructions for compiling the SIESTA code on ARCHER (Cray XC30, Intel Xeon)

Module setup

Swap to the Intel compiler

module swap PrgEnv-cray PrgEnv-intel

Load the NetCDF and FFTW 3 modules:

module add cray-netcdf
module add fftw

Configure the build

Set the compiler commands

export FC=ftn
export MPIFC=ftn
export FC_SERIAL=ifort

Configure the package:

cd siesta-3.2/Obj
sh ../Src/obj_setup.sh

Create an arch.make file in Obj with the following content:

# 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.
#
SIESTA_ARCH=archer-phase1-cray-xc30-intel-mpi
#
# For ARCHER Cray XC30 using the Intel Complier.
# On ARCHER this is compiled with the Intel compiler modules loaded and 
# the NetCDF module loaded too. 
#
FC=ftn
FPP=fpp
FC_ASIS=$(FC)
#
FFLAGS=-O3  -I$(MKLROOT)/include/intel64/lp64 -I$(MKLROOT)/include
FFLAGS_DEBUG= -g -O0
RANLIB=echo
COMP_LIBS=
#
NETCDF_LIBS=
NETCDF_INTERFACE=
FPPFLAGS_CDF=
#
KINDS=4 8
MPI_INTERFACE=libmpi_f90.a

MPI_LIBS=
MPI_INCLUDE=-I.
INCFLAGS=-I../Src/MPI/ 
FPPFLAGS_MPI=-DMPI  -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DCDF
#
LIBS= $(MKLROOT)/lib/intel64/libmkl_scalapack_lp64.a $(MKLROOT)/lib/intel64/libmkl_blacs_intelmpi_lp64.a -Wl,--start-group  $(MKLROOT)/lib/intel64/libmkl_intel_lp64.a $(MKLROOT)/lib/intel
64/libmkl_core.a $(MKLROOT)/lib/intel64/libmkl_sequential.a -Wl,--end-group 
SYS=nag
DEFS= $(DEFS_CDF) $(DEFS_MPI)
FPPFLAGS= $(FPPFLAGS_CDF) $(FPPFLAGS_MPI)
#
#
# Important 
# Compile atom.f and electrostatic.f without optimization.
# Make sure that the dependency is explicit, so that these
# lines work with VPATH
#
atom.o: atom.f
        $(FC) -c $(FFLAGS_DEBUG) $<
#
electrostatic.o: electrostatic.f
        $(FC) -c $(FFLAGS_DEBUG) $<
#
.F.o:
        $(FPP) $(FPPFLAGS) $<  $*.f ; mv $*.f aux_$*.f
        $(FC) -c $(FFLAGS) $(INCFLAGS)  $(FPPFLAGS) -o $*.o aux_$*.f
        rm -f aux_$*.f
.f.o:
        $(FC) -c $(FFLAGS) $(INCFLAGS)   $<
.F90.o:
        $(FPP) $(FPPFLAGS) $<  $*.f  ; mv $*.f aux_$*.f90
        $(FC) -c $(FFLAGS) $(INCFLAGS)  $(FPPFLAGS) -o $*.o aux_$*.f90
        rm -f aux_$*.f90
.f90.o:
        $(FC) -c $(FFLAGS) $(INCFLAGS)  $<
#

Build the package

Then build the package:

make