Tukey

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Contents

Software

Compilers

GCC

See GCC

LLVM

See LLVM

Open64

http://developer.amd.com/tools-and-sdks/cpu-development/x86-open64-compiler-suite/

mkdir build
cd build
../x86_open64-4.5.2.1/configure \
--build=x86_64-unknown-linux-gnu \
--disable-host_bdver1-support \
--prefix=$HOME/TUKEY/OPEN64/install \
CC=/usr/bin/gcc \
CXX=/usr/bin/g++

Math Libraries

FFTW

wget http://www.fftw.org/fftw-3.3.3.tar.gz
tar -xzvf fftw-3.3.3.tar.gz 
cd fftw-3.3.3/
mkdir build-gcc
cd build-gcc/
../configure CC=/soft/compilers/gcc/4.8.1/bin/gcc --enable-sse2 \
--prefix=/soft/libraries/unsupported/fftw/3.3.3/gnu/double
make
make install
wget http://www.fftw.org/fftw-3.3.3.tar.gz
tar -xzvf fftw-3.3.3.tar.gz 
cd fftw-3.3.3/
mkdir build-gcc
cd build-gcc/
../configure CC=icc CFLAGS=-msse3 --enable-sse2 \
--prefix=/soft/libraries/unsupported/fftw/3.3.3/intel/double
make
make install

GSL

export GSL_VERSION=1.16
wget ftp://ftp.gnu.org/gnu/gsl/gsl-${GSL_VERSION}.tar.gz
tar -xzf gsl-${GSL_VERSION}.tar.gz

# BGQ 
mkdir build-gcc build-xl build-llvm

# GCC
cd build-gcc && ../gsl-${GSL_VERSION}/configure \
--prefix=/soft/libraries/unsupported/gsl/${GSL_VERSION}/gnu/ \
--host=powerpc64-bgq-linux --enable-static --disable-shared \
&& make -j16 && make install && cd ..

# XLC
cd build-xl && ../gsl-${GSL_VERSION}/configure \
--prefix=/soft/libraries/unsupported/gsl/${GSL_VERSION}/xl/ \
--host=powerpc64-bgq-linux --enable-static --disable-shared \
CC=bgxlc_r CFLAGS="-O3 -qtune=qp -qarch=qp -qsimd=auto" \
&& make -j16 && make install && cd ..

# LLVM - currently fails due to bug
cd build-llvm && ../gsl-${GSL_VERSION}/configure \
--prefix=/soft/libraries/unsupported/gsl/${GSL_VERSION}/llvm/ \
--host=powerpc64-bgq-linux --enable-static --disable-shared \
CC=bgclang && make -j16 && make install && cd ..

# Tukey
mkdir build-tukey-gcc build-tukey-intel

# GCC
cd build-tukey-gcc && ../gsl-${GSL_VERSION}/configure \
--prefix=/soft/libraries/unsupported/gsl/${GSL_VERSION}/gnu/ \
CC=/usr/bin/gcc \
&& make -j16 && make install && cd ..

# Intel
cd build-tukey-intel && ../gsl-${GSL_VERSION}/configure \
--prefix=/soft/libraries/unsupported/gsl/${GSL_VERSION}/intel/ \
CC=icc \
&& make -j16 && make install && cd ..

GotoBLAS and OpenBLAS

Download Site

Just use ./quickbuild.64bit.

The chip is AMD Barcelona if you need to compile manually.

ACML

ALCF licensed (at no cost) these from AMD for a site installation.

Communication Libraries

MVAPICH

[jhammond@login1 git]$ /soft/libraries/mpi/mvapich/2.9.x/gcc/bin/mpichversion
MVAPICH2 Version:     	1.9
MVAPICH2 Release date:	unreleased development copy
MVAPICH2 Device:      	ch3:mrail
MVAPICH2 configure:   	CC=gcc CXX=g++ --enable-fc FC=gfortran --enable-f77 F77=gfortran \
--enable-threads=runtime --with-pm=hydra --enable-mcast --prefix=/soft/libraries/mpi/mvapich/2.9.x/gcc
MVAPICH2 CC:  	gcc    -DNDEBUG -DNVALGRIND -O2
MVAPICH2 CXX: 	g++   -DNDEBUG -DNVALGRIND -O2
MVAPICH2 F77: 	gfortran   -O2
MVAPICH2 FC:  	gfortran   -O2
[jhammond@login1 git]$ /soft/libraries/mpi/mvapich/2.9.x/intel/bin/mpichversion
MVAPICH2 Version:     	1.9
MVAPICH2 Release date:	unreleased development copy
MVAPICH2 Device:      	ch3:mrail
MVAPICH2 configure:   	CC=icc CXX=false --disable-cxx --enable-fc FC=ifort --enable-f77 F77=ifort \
--enable-threads=runtime --with-pm=hydra --enable-mcast --prefix=/soft/libraries/mpi/mvapich/2.9.x/intel
MVAPICH2 CC:  	icc    -DNDEBUG -DNVALGRIND -O2
MVAPICH2 CXX: 	no   -DNDEBUG -DNVALGRIND
MVAPICH2 F77: 	ifort   -O2
MVAPICH2 FC:  	ifort   -O2

Use these if you're crazy:

--enable-static --enable-fast=O3,nochkmsg,notiming,ndebug,nompit --disable-weak-symbols --enable-threads=single

ARMCI-IB

ARMCI-MPI

See ARMCI-MPI. These builds will use the latest MVAPICH.

Applications

NWChem

See NWChem for general info.

MPQC

See MPQC

Octopus

LAMMPS

See LAMMPS for general info.

OpenMM

  • Download OpenMM5.1-Linux64.zip from the OpenMM website
  • ./install.sh --user
  • export LD_LIBRARY_PATH as suggested but add :$LD_LIBRARY_PATH at the end so you don't blow the existing stuff away.
  • cd examples && change Makefile variable OpenMM_INSTALL_DIR as appropriate && make -j12 all
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