Motivation
Combinations of multiple software packages developed by different groups are essential for large-scale computational science, where the capabilities needed for modeling, simulation, and analysis are broader than any single team has resources to address. The often tedious trial-and-error process of obtaining, configuring, and installing any single tool may arguably be manageable. However, from the perspective of an end-user application scientist, handling each tool’s installation idiosyncrasies can easily become overwhelming when dealing with several packages in combination. Worse, such problems are compounded by the need for consistency among packages to be used within the same application in terms of compiler, compiler versions and options, and common third-party packages such as BLAS and HDF5.
Spack
A goal of the xSDK is to simplify the process of working with various xSDK packages in combination. Spack is a package manager for high-performance computing. We thus provide an xSDK Spack metapackage that includes, by default, the eight xSDK numerical libraries (hypre, MAGMA*, MFEM*, PETSc, SUNDIALS*, SuperLU_dist, and Trilinos) as well as some commonly needed external packages.
Spack allows the xSDK packages to be deployed with a single command. The user can optionally choose compilers, MPI implementation, and build options. We are working toward support of combinatorial test dashboards for all xSDK packages.
*Denotes a package released as part of the xSDK for the first time in version 0.3.0.
xSDK 0.3.0 release components
Final release date: December 18, 2017
The xSDK spack metapackage (version 0.3.0) includes tested release versions of the following xSDK packages:
- hypre
- MFEM
- MAGMA
- PETSc
- SUNDIALS
- SuperLU and SuperLU_DIST
- Trilinos
- Alquimia
- PFLOTRAN
Note: Chombo is not currently included in the 0.3.0 version of the xSDK but is compatible with all xSDK required policies.
Users who prefer to work with just one xSDK package rather than several can use Spack to install only that particular package. Alternatively, they can bypass Spack and instead obtain the package directly from its website and install according to instructions there.
Open source packages installed with xSDK packages
Users can view a tree of dependencies for any Spack package, including xSDK, by running ‘spack spec xsdk’. This is an example of the dependency tree for the xSDK metapackage as of version 0.3.0:
xsdk@0.3.0%gcc@7.1.0~cuda~debug arch=linux-rhel7-x86_64 ^alquimia@xsdk-0.3.0%gcc@7.1.0 build_type=RelWithDebInfo +shared arch=linux-rhel7-x86_64 ^cmake@3.9.3%gcc@7.1.0~doc+ncurses+openssl+ownlibs~qt arch=linux-rhel7-x86_64 ^hdf5@1.10.1%gcc@7.1.0~cxx~debug+fortran+hl+mpi+pic+shared~szip~threadsafe arch=linux-rhel7-x86_64 ^numactl@2.0.11%gcc@7.1.0 arch=linux-rhel7-x86_64 ^openmpi@3.0.0%gcc@7.1.0~cuda fabrics= ~java schedulers= ~sqlite3~thread_multiple~ucx+vt arch=linux-rhel7-x86_64 ^hwloc@1.11.8%gcc@7.1.0~cuda+libxml2+pci+shared arch=linux-rhel7-x86_64 ^libpciaccess@0.13.5%gcc@7.1.0 arch=linux-rhel7-x86_64 ^libtool@2.4.6%gcc@7.1.0 arch=linux-rhel7-x86_64 ^pkg-config@1.3.9%gcc@7.1.0+internal_glib arch=linux-rhel7-x86_64 ^util-macros@1.19.1%gcc@7.1.0 arch=linux-rhel7-x86_64 ^libxml2@2.9.4%gcc@7.1.0~python arch=linux-rhel7-x86_64 ^xz@5.2.3%gcc@7.1.0 arch=linux-rhel7-x86_64 ^zlib@1.2.11%gcc@7.1.0+optimize+pic+shared arch=linux-rhel7-x86_64 ^petsc@3.8.2%gcc@7.1.0~boost~complex~debug+double+hdf5+hypre~int64+metis+mpi~mumps+shared+superlu-dist+trilinos arch=linux-rhel7-x86_64 ^hypre@2.12.1%gcc@7.1.0~int64~internal-superlu+mpi+shared arch=linux-rhel7-x86_64 ^openblas@0.2.20%gcc@7.1.0 cpu_target= ~ilp64 patches=47cfa7a952ac7b2e4632c73ae199d69fb54490627b66a62c681e21019c4ddc9d +pic+shared threads=none ~virtual_machine arch=linux-rhel7-x86_64 ^metis@5.1.0%gcc@7.1.0~debug~gdb~int64 patches=4991da938c1d3a1d3dea78e49bbebecba00273f98df2a656e38b83d55b281da1 +real64+shared arch=linux-rhel7-x86_64 ^parmetis@4.0.3%gcc@7.1.0~debug~gdb patches=4f892531eb0a807eb1b82e683a416d3e35154a455274cf9b162fb02054d11a5b,50ed2081bc939269689789942067c58b3e522c269269a430d5d34c00edbc5870,704b84f7c7444d4372cb59cca6e1209df4ef3b033bc4ee3cf50f369bce972a9d +shared arch=linux-rhel7-x86_64 ^python@2.7.13%gcc@7.1.0 patches=123082ab3483ded78e86d7c809e98a804b3465b4683c96bd79a2fd799f572244 +pic+shared~tk~ucs4 arch=linux-rhel7-x86_64 ^superlu-dist@5.2.2%gcc@7.1.0~int64 arch=linux-rhel7-x86_64 ^trilinos@12.12.1%gcc@7.1.0~alloptpkgs+amesos~amesos2+anasazi+aztec+belos+boost build_type=RelWithDebInfo ~cgns~dtk+epetra+epetraext~exodus+fortran~fortrilinos+gtest+hdf5+hypre+ifpack~ifpack2+instantiate~instantiate_cmplx~intrepid~intrepid2+metis+ml+muelu~mumps~nox~openmp~pnetcdf~python~rol+sacado~shards+shared~stk~suite-sparse~superlu+superlu-dist+teuchos~tpetra~x11~xsdkflags~zlib+zoltan~zoltan2 arch=linux-rhel7-x86_64 ^boost@1.65.1%gcc@7.1.0+atomic+chrono~clanglibcpp+date_time~debug+filesystem~graph~icu+iostreams+locale+log+math~mpi+multithreaded patches=2ab6c72d03dec6a4ae20220a9dfd5c8c572c5294252155b85c6874d97c323199 +program_options~python+random+regex+serialization+shared+signals~singlethreaded+system~taggedlayout+test+thread+timer~versionedlayout+wave arch=linux-rhel7-x86_64 ^bzip2@1.0.6%gcc@7.1.0+shared arch=linux-rhel7-x86_64 ^glm@0.9.7.1%gcc@7.1.0 build_type=RelWithDebInfo arch=linux-rhel7-x86_64 ^matio@1.5.9%gcc@7.1.0+hdf5+shared+zlib arch=linux-rhel7-x86_64 ^netcdf@4.4.1.1%gcc@7.1.0~dap~hdf4 maxdims=1024 maxvars=8192 +mpi~parallel-netcdf+shared arch=linux-rhel7-x86_64 ^m4@1.4.18%gcc@7.1.0 patches=3877ab548f88597ab2327a2230ee048d2d07ace1062efe81fc92e91b7f39cd00 +sigsegv arch=linux-rhel7-x86_64 ^pflotran@xsdk-0.3.0%gcc@7.1.0 arch=linux-rhel7-x86_64 ^mfem@3.3.2%gcc@7.1.0~debug+examples+gzstream+hypre~lapack+miniapps~mpfr+mpi~netcdf~openmp+petsc~suite-sparse+sundials+superlu-dist~threadsafe arch=linux-rhel7-x86_64 ^sundials@3.1.0%gcc@7.1.0+ARKODE+CVODE+CVODES+IDA+IDAS+KINSOL build_type=RelWithDebInfo ~cuda+examples-c~examples-cuda~examples-cxx+examples-f77~examples-f90+examples-install~examples-raja~fcmix+generic-math+hypre~int64~klu~lapack+mpi~openmp~petsc precision=double ~pthread~raja+shared+static~superlu-mt arch=linux-rhel7-x86_64
The following open source HPC packages are installed by default with the xSDK. Note that you may override these and use a preinstalled version if you wish.