Build on Ubuntu

1. summary Instructions for building MADNESS on the "MCS Green build" Ubuntu Linux at Argonne National Laboratory

Table of Contents Environment MPICH MADNESS source Generate Configure Scripts MADNESS with GCC 4.7.3 MADNESS with Intel 13.0.1 Elemental Toolchain with MKL support

Environment

Add the Intel compiler to your $USER/.soft environment

+intel
+gcc-4.7.3
+cmake-2.8.12
+totalview-8.10.0-1
@default

Additionally, add the Intel XE Composer 2013 to your environment. $USER/.cshrc

if ( $?prompt ) then
intel inspector
source /soft/com/packages/intel/13/146/inspector_xe_2013/inspxe-vars.csh

MPICH

The version of MPI that is default on the Ubuntu Linux distribution appears to work with MADNESS. The instructions below are for those who wish to compile a newer version of MPICH2 with debugging flags.

Download MPICH2 1.5, and compile with Intel or GNU compiler

#./configure CC=icc CXX=icpc F77=ifort FC=ifort \
./configure CC=gcc CXX=g++ F77=gfortran FC=gfortran \
    --prefix=/homes/naromero/mpich2-1.5-GCC4.7.3 \
    --with-thread-package=posix \
    --enable-g=all \
    --enable-cxx \
    --enable-f77 \
    --enable-fc \
    --enable-romio \
    --with-device=ch3:nemesis \
    --with-pm=hydra \
    --enable-smpcoll 
make -j 6

MADNESS source

You will need to download the source from the Github.

Generate Configure Scripts

$ cd madness
$ autogen.sh

MADNESS with GCC 4.7.3

Here is an example build script that works:

#!/bin/bash -x
export LANG=C

export INTELROOT=/soft/com/packages/intel/13/146
export MKLROOT=${INTELROOT}/mkl
export LIBS="-Wl,--start-group ${MKLROOT}/lib/intel64/libmkl_intel_lp64.a ${MKLROOT}/lib/intel64/libmkl_sequential.a ${MKLROOT}/lib/intel64/libmkl_core.a -Wl,--end-group ${INTELROOT}/lib/intel64/libifcore.a"
export LIBS="${LIBS} -lpthread -lm -ldl"
export CPPFLAGS="-I." 
export CXXFLAGS="${CPPFLAGS} -O2"

export MPICC=mpicc
export MPICXX=mpicxx
export CC=mpicc
export CXX=mpicxx
export F77=mpif77

./configure \
   --enable-debugging=yes \
   --enable-optimal=no  \
   --enable-optimization=no \
   --with-fortran-int32 \

All regression tests are currently passing.

MADNESS with Intel 13.0.1

Here is an example build script that works:

#!/bin/bash -x

export LANG=C

export MKLROOT=/soft/com/packages/intel/13/146/mkl
export LIBS="-Wl,--start-group ${MKLROOT}/lib/intel64/libmkl_intel_lp64.a ${MKLR
OOT}/lib/intel64/libmkl_sequential.a ${MKLROOT}/lib/intel64/libmkl_core.a -Wl,--
end-group"
export LIBS="${LIBS} -lpthread -lm"
export LIBS="${LIBS} -L/home/naromero/madness-icc-trunk/src/lib/tensor/new_mtx
mq/bests -lMADMTXM"

export CPPFLAGS="-I." 
export CXXFLAGS="${CPPFLAGS} -O2 -g"

export MPICC=mpicc
export MPICXX=mpicxx
export CC=mpicc
export CXX=mpicxx
export F77=mpif77

./configure \
   --enable-debugging=no \
   --enable-optimal=no  \
   --enable-optimization=no \
   --enable-warning=Intel \
   --with-fortran-int32 \
   --with-google-test=/homes/naromero/gtest-1.6.0-ICC13.0.1

All tests are passing, but you need the latest version of the compiler.

naromero-desktop:~> icc -V
Intel(R) C Intel(R) 64 Compiler XE for applications running on Intel(R) 64, Version 13.1.1.163 Build 20130313
Copyright (C) 1985-2013 Intel Corporation.  All rights reserved.

Elemental Toolchain with MKL support

Tested with Intel 13 compiler, will probably work with GCC as well.

set(CMAKE_SYSTEM_NAME MCSGreenBuildLinux-static)

set(MKLROOT "/soft/com/packages/intel/13/146/mkl")

# The serial compilers                                                                              
set(CMAKE_C_COMPILER        mpicc)
set(CMAKE_CXX_COMPILER      mpicxx)
# set(CMAKE_Fortran_COMPILER  mpif77)                                                               

# The MPI wrappers for the C and C++ compilers                                                      
set(MPI_C_COMPILER   mpicc)
set(MPI_CXX_COMPILER mpicxx)

set(CXX_FLAGS_PUREDEBUG "-g")
set(CXX_FLAGS_PURERELEASE "-g -O2")
set(CXX_FLAGS_HYBRIDDEBUG "-g")
set(CXX_FLAGS_HYBRIDRELEASE "-g -O2")

# set(CMAKE_THREAD_LIBS_INIT "-fopenmp")                                                            
# set(OpenMP_CXX_FLAGS "-fopenmp")                                                                  

##############################################################                                      
# adjust the default behaviour of the FIND_XXX() commands:                                          
# search headers and libraries in the target environment, search                                    
# programs in the host environment                                                                  
set(CMAKE_FIND_ROOT_PATH_MODE_PROGRAM NEVER)
set(CMAKE_FIND_ROOT_PATH_MODE_LIBRARY ONLY)
set(CMAKE_FIND_ROOT_PATH_MODE_INCLUDE ONLY)

##############################################################                                      

set(MATH_LIBS "-Wl,--start-group ${MKLROOT}/lib/intel64/libmkl_intel_lp64.a ${MKLROOT}/lib/intel64/\
libmkl_sequential.a ${MKLROOT}/lib/intel64/libmkl_core.a -Wl,--end-group -lm")
set(IFCORE_LIB "/soft/com/packages/intel/13/146/lib/intel64/libifcore.a")