Binary packaging for HPC with Spack HPC, Big Data, and Data Science - PowerPoint PPT Presentation

Binary packaging for HPC with Spack HPC, Big Data, and Data Science Devroom at FOSDEM 2018 Brussels, Belgium Todd Gamblin Center for Applied Scientific Computing Feburary 4, 2018 LLNL LLNL-PRES-745747 This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under contract DE-AC52-07NA27344. Lawrence Livermore National Security, LLC

Spack is a general purpose, from-source package manager § Inspired somewhat by homebrew and nix Spack § Targets HPC and scientific computing — Community is growing! https://spack.io § Goals: — Facilitate experimenting with performance options — Flexibility. Make these things easy: • Build packages with many different: – compilers/versions/build options • Change compilers and flags in builds (keep provenance) • Swap implementations of ABI-incompatible libraries – MPI, BLAS, LAPACK, others like jpeg/jpeg-turbo, etc. — Build software stacks for scientific simulation and analysis — Run on laptops, Linux clusters, and some of the largest supercomputers in the world github.com/spack @spackpm 2 LLNL-PRES-745747

Spec CLI syntax makes it easy to install different ways $ spack install mpileaks unconstrained $ spack install mpileaks@3.3 @ custom version $ spack install mpileaks@3.3 %gcc@4.7.3 % custom compiler $ spack install mpileaks@3.3 %gcc@4.7.3 +threads +/- build option $ spack install mpileaks@3.3 cflags="-O3 –g3" setting compiler flags $ spack install mpileaks@3.3 ^mpich@3.2 %gcc@4.9.3 ^ dependency constraints § Each expression is a spec for a particular configuration — Each clause adds a constraint to the spec — Constraints are optional – specify only what you need. — Customize install on the command line! § Spec syntax is recursive — ^ (caret) adds constraints on dependencies github.com/spack @spackpm 3 LLNL-PRES-745747

Spack packages are templates : they define how to build a spec Simple Python DSL Packages are classes (ala homebrew) — from spack import * Directives use the same spec syntax — class Dyninst(Package): """API for dynamic binary instrumentation.""” Metadata at the class level homepage = "https://paradyn.org" url = "http://www.paradyn.org/release8.1.2/DyninstAPI-8.1.2.tgz" version('8.2.1', 'abf60b7faabe7a2e’) Versions version('8.1.2', 'bf03b33375afa66f’) version('8.1.1', 'd1a04e995b7aa709’) depends_on("cmake", type="build") Dependencies depends_on("libelf", type="link") depends_on("libdwarf", type="link") Patches, variants, resources, conflicts, etc. depends_on("boost @1.42: +multithreaded") (not shown) def install(self, spec, prefix): with working_dir('spack-build', create=True): cmake('-DBoost_INCLUDE_DIR=‘ + spec['boost'].prefix.include, '-DBoost_LIBRARY_DIR=‘ + spec['boost'].prefix.lib, Install logic in instance methods '-DBoost_NO_SYSTEM_PATHS=TRUE’ '..') make() make("install") github.com/spack @spackpm 4 LLNL-PRES-745747

Depend on interfaces (not implementations) with virtual dependencies mpi is a virtual dependency § mpi § Install the same package built with two mpileaks libdwarf different MPI implementations: callpath dyninst libelf Virtual dependencies can be versioned: $ spack install mpileaks ^mvapich class Mpileaks(Package): dependent depends_on("mpi@2:") $ spack install mpileaks ^openmpi@1.4: class Mvapich(Package): provider § Virtual deps are replaced with a valid provides("mpi@1” when="@:1.8") provides("mpi@2” when="@1.9:") implementation at resolution time. — If the user didn’t pick something and there class Openmpi(Package): provider are multiple options, Spack picks. provides("mpi@:2.2" when="@1.6.5:") github.com/spack @spackpm 5 LLNL-PRES-745747

Spack builds packages with compiler wrappers Similar to homebrew “shims” ▪ Spack do_install() Process Forked build process isolates environment for each build ▪ Use compiler wrappers to add include, lib, and RPATH flags ▪ RPATHs ensure that the correct dependencies are found ▪ … Install dep1 Install dep2 Install package automatically at runtime. icc icpc ifort Fork Build Set up environment Process Compiler wrappers CC = spack/env/intel/icc SPACK_CC = /opt/ic-15.1/bin/icc ( spack- cc, spack-c++, spack-f77, spack-f90 ) CXX = spack/env/intel/icpc SPACK_CXX = /opt/ic-15.1/bin/icpc F77 = spack/env/intel/ifort SPACK_F77 = /opt/ic-15.1/bin/ifort FC = spack/env/intel/ifort SPACK_FC = /opt/ic-15.1/bin/ifort -I /dep1-prefix/include -L /dep1-prefix/lib PKG_CONFIG_PATH = ... PATH = spack/env:$PATH -Wl,-rpath=/dep1-prefix/lib CMAKE_PREFIX_PATH = ... LIBRARY_PATH = ... make install configure make install() github.com/spack @spackpm 6 LLNL-PRES-745747

Hashes handle combinatorial software complexity. § Each unique dependency graph is a unique Dependency DAG configuration . mpi mpileaks libdwarf § Each configuration installed in a unique directory. callpath dyninst libelf — Configurations of the same package can coexist. Installation Layout Hash § Hash of directed acyclic graph (DAG) metadata is spack/opt/ appended to each prefix linux-rhel7-x86_64/ gcc-4.7.2/ — Note: we hash the metadata, not the artifact. mpileaks-1.1-0f54bf34cadk/ intel-14.1/ hdf5-1.8.15-lkf14aq3nqiz/ § Installed packages automatically find dependencies bgq/ xl-12.1/ — Spack embeds RPATHs in binaries. hdf5-1-8.16-fqb3a15abrwx/ — No need to set LD_LIBRARY_PATH ... — Things work the way you built them github.com/spack @spackpm 7 LLNL-PRES-745747

Spack’s dependency model centers around “concretization” User input: abstract spec § Similar to other dependency resolvers, but solves for more than just package and version. mpileaks ^callpath@1.0+debug ^libelf@0.8.11 mpileaks@2.3 § Full spec is stored in a file in the installation directory mpileaks %gcc@4.7.3 =linux-ppc64 — Can reinstall same build with: spack install –f spec.yaml callpath@1.0 callpath@1.0 %gcc@a4.7.3+debug +debug =linux-ppc64 spec.yaml spec.yaml spec: - mpileaks: arch: linux-x86_64 compiler: name: gcc mpich@3.0.4 dyninst@8.1.2 Store version: 4.9.2 Concretize mpi dyninst %gcc@4.7.3 %gcc@4.7.3 dependencies: =linux-ppc64 =linux-ppc64 adept-utils: kszrtkpbzac3ss2ixcjkcorlaybnptp4 callpath: bah5f4h4d2n47mgycej2mtrnrivvxy77 mpich: aa4ar6ifj23yijqmdabeakpejcli72t3 hash: 33hjjhxi7p6gyzn5ptgyes7sghyprujh variants: {} version: '1.0' libdwarf@20130729 - adept-utils: libdwarf %gcc@4.7.3 arch: linux-x86_64 =linux-ppc64 compiler: name: gcc version: 4.9.2 dependencies: boost: teesjv7ehpe5ksspjim5dk43a7qnowlq mpich: aa4ar6ifj23yijqmdabeakpejcli72t3 libelf@0.8.11 hash: kszrtkpbzac3ss2ixcjkcorlaybnptp4 libelf@0.8.11 %gcc@4.7.3 variants: {} =linux-ppc64 version: 1.0.1 ... Concrete spec is fully constrained Abstract , normalized spec Detailed provenance is stored and can be built. with some dependencies. with the installed package github.com/spack @spackpm 8 LLNL-PRES-745747

Source installs are great, but they’re slow § Most people prefer using a binary package manager — Binary packages typically use portable code — Binary installs are typically a lot slower than what you get from building from source § We’d like to have the best of both worlds: — Optimized buids for specific machine models (skylake, haswell, ivy bridge, etc.) — Binary packages available without having to build from source § What’s needed? Binary packaging capability 1. Metadata describing architecture-specific builds 2. Good dependency resolution to select optimized or generic versions of packages 3. github.com/spack @spackpm 9 LLNL-PRES-745747

https://github.com/spack/spack/releases/ We recently released Spack v0.11 § 2,178 packages (up from 1,114 a year ago) § Big features for users: — Relocatable binary packages (spack buildcache) — Full support for Python 3 — Improved module support; custom module templates using jinja2 § Many improvements for packagers: — Multi-valued variants — Test dependency type — Packages can patch their dependencies (not just themselves) § Many speed improvements (to Spack itself) github.com/spack @spackpm 10 LLNL-PRES-745747

Binary packaging in Spack v0.11 § Spack v0.11 has a new spack buildcache command: spack buildcache create <spec> # create a new binary package spack buildcache list # list available binaries spack buildcache install # install a binary package (specifically) § Typically, install is not needed; you can just do: spack install --use-cache # prefer binaries if available § We don’t enable binaries by default yet — We’ll make –use-cache default when we start hosting stable binaries § Thanks to our collaboration with Fermilab, CERN, and Kitware for this feature! github.com/spack @spackpm 11 LLNL-PRES-745747