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 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 many xSDK numerical libraries (AMReX, ArborX, ButterflyPACK, Data Transfer Toolkit (DTK), deal.ii, ExaGO, Ginkgo, HeFFTe, HiOp, Hypre, libEnsemble, MAGMA, MFEM, Omega_h, PETSc/TAO, PHIST, PLASMA, preCICE, PUMI, SLATE, SLEPc, STRUMPACK, SUNDIALS, SuperLU_DIST, Tasmanian, 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.
xSDK 1.0.0 release components
Final release date: November 14, 2023
The xSDK spack metapackage (version 1.0.0) includes tested release versions of the following xSDK packages:
- AMReX
- ArborX
- ButterflyPACK
- Data Transfer Toolkit (DTK)
- deal.ii
- ExaGO
- Ginkgo
- HeFFTe
- HiOp
- Hypre
- libEnsemble
- MAGMA
- MFEM
- Omega_h
- PETSc/TAO
- PHIST
- PLASMA
- preCICE
- PUMI
- SLATE
- SLEPc
- STRUMPACK
- SUNDIALS
- SuperLU_DIST
- Tasmanian
- Trilinos
- Alquimia
- PFLOTRAN
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.
Packages using CUDA
The following packages can be installed with CUDA feature enabled
- Hypre
- MFEM
- Superlu_DIST
- PETSc
- SUNDIALS
- MAGMA
- AMReX
- SLEPc
- STRUMPACK
- Tasmanian
- Ginkgo
- HeFFTe
- SLATE
- ExaGO
- HiOp
Packages using ROCM
The following packages can be installed with ROCM feature enabled
- Hypre
- MFEM
- Superlu_DIST
- PETSc
- SUNDIALS
- MAGMA
- AMReX
- SLEPc
- Ginkgo
- HeFFTe
Packages using SYCL
The following packages can be installed with SYCL feature enabled
- PETSc
- SUNDIALS
- AMReX
- Arborx
- Ginkgo
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 (with cuda enabled) as of version 1.0.0:
Input spec -------------------------------- xsdk@1.0.0%gcc@11.4.0+cuda cuda_arch=80 ^cuda@11.7.0 Concretized -------------------------------- xsdk@1.0.0%gcc@11.4.0+alquimia+arborx+butterflypack+cuda+datatransferkit+dealii+exago+ginkgo+heffte+hiop+libensemble+omega-h+pflotran+phist+precice+raja~rocm+slate+strumpack~sycl+trilinos build_system=bundle cuda_arch=80 arch=linux-ubuntu22.04-zen3 ^alquimia@1.1.0%gcc@11.4.0~ipo+shared build_system=cmake build_type=Release generator=make arch=linux-ubuntu22.04-zen3 ^cmake@3.27.7%gcc@11.4.0~doc+ncurses+ownlibs build_system=generic build_type=Release arch=linux-ubuntu22.04-zen3 ^curl@8.4.0%gcc@11.4.0~gssapi~ldap~libidn2~librtmp~libssh~libssh2+nghttp2 build_system=autotools libs=shared,static tls=openssl arch=linux-ubuntu22.04-zen3 ^nghttp2@1.57.0%gcc@11.4.0 build_system=autotools arch=linux-ubuntu22.04-zen3 ^ncurses@6.4%gcc@11.4.0~symlinks+termlib abi=none build_system=autotools arch=linux-ubuntu22.04-zen3 ^gmake@4.4.1%gcc@11.4.0~guile build_system=generic arch=linux-ubuntu22.04-zen3 ^hdf5@1.14.3%gcc@11.4.0~cxx+fortran+hl~ipo~java~map+mpi+shared~subfiling~szip~threadsafe+tools api=default build_system=cmake build_type=Release generator=make arch=linux-ubuntu22.04-zen3 ^mpich@4.1.2%gcc@11.4.0~argobots~cuda+fortran+hwloc+hydra+libxml2+pci~rocm+romio~slurm~vci~verbs+wrapperrpath build_system=autotools datatype-engine=auto device=ch4 netmod=ofi pmi=pmi arch=linux-ubuntu22.04-zen3 ^findutils@4.9.0%gcc@11.4.0 build_system=autotools patches=440b954 arch=linux-ubuntu22.04-zen3 ^libfabric@1.19.0%gcc@11.4.0~debug~kdreg build_system=autotools fabrics=sockets,tcp,udp arch=linux-ubuntu22.04-zen3 ^libpciaccess@0.17%gcc@11.4.0 build_system=autotools arch=linux-ubuntu22.04-zen3 ^util-macros@1.19.3%gcc@11.4.0 build_system=autotools arch=linux-ubuntu22.04-zen3 ^yaksa@0.3%gcc@11.4.0~cuda~rocm build_system=autotools arch=linux-ubuntu22.04-zen3 ^autoconf@2.69%gcc@11.4.0 build_system=autotools patches=35c4492,7793209,a49dd5b arch=linux-ubuntu22.04-zen3 ^automake@1.16.5%gcc@11.4.0 build_system=autotools arch=linux-ubuntu22.04-zen3 ^amrex@23.08%gcc@11.4.0~amrdata+cuda~eb~fortran~hdf5~hypre~ipo+linear_solvers+mpi~openmp~particles~petsc~pic~plotfile_tools~rocm~shared+sundials~sycl~tiny_profile build_system=cmake build_type=Release cuda_arch=80 dimensions=1,2,3 generator=make precision=double arch=linux-ubuntu22.04-zen3 ^arborx@1.4.1%gcc@11.4.0~cuda~ipo+mpi~openmp~rocm+serial~sycl~trilinos build_system=cmake build_type=Release cxxstd=17 generator=make arch=linux-ubuntu22.04-zen3 ^kokkos@4.1.00%gcc@11.4.0~aggressive_vectorization~compiler_warnings~cuda~debug~debug_bounds_check~debug_dualview_modify_check~deprecated_code~examples~hpx~hpx_async_dispatch~hwloc~ipo~memkind~numactl~openmp~openmptarget~pic~rocm+serial+shared~sycl~tests~threads~tuning~wrapper build_system=cmake build_type=Release cxxstd=17 generator=make intel_gpu_arch=none arch=linux-ubuntu22.04-zen3 ^butterflypack@2.4.0%gcc@11.4.0~ipo+openmp+shared 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arch=linux-ubuntu22.04-zen3 ^py-pip@23.1.2%gcc@11.4.0 build_system=generic arch=linux-ubuntu22.04-zen3 ^py-psutil@5.9.5%gcc@11.4.0 build_system=python_pip arch=linux-ubuntu22.04-zen3 ^py-pydantic@1.10.9%gcc@11.4.0~dotenv build_system=python_pip arch=linux-ubuntu22.04-zen3 ^py-typing-extensions@4.8.0%gcc@11.4.0 build_system=python_pip arch=linux-ubuntu22.04-zen3 ^py-pyyaml@6.0%gcc@11.4.0+libyaml build_system=python_pip arch=linux-ubuntu22.04-zen3 ^libyaml@0.2.5%gcc@11.4.0 build_system=autotools arch=linux-ubuntu22.04-zen3 ^py-setuptools@68.0.0%gcc@11.4.0 build_system=generic arch=linux-ubuntu22.04-zen3 ^py-tomli@2.0.1%gcc@11.4.0 build_system=python_pip arch=linux-ubuntu22.04-zen3 ^py-flit-core@3.9.0%gcc@11.4.0 build_system=python_pip arch=linux-ubuntu22.04-zen3 ^py-wheel@0.41.2%gcc@11.4.0 build_system=generic arch=linux-ubuntu22.04-zen3 ^py-petsc4py@3.20.1%gcc@11.4.0+mpi build_system=python_pip arch=linux-ubuntu22.04-zen3 ^py-cython@0.29.36%gcc@11.4.0 build_system=python_pip patches=c4369ad arch=linux-ubuntu22.04-zen3 ^slate@2023.08.25%gcc@11.4.0+cuda~ipo+mpi+openmp~rocm+shared~sycl build_system=cmake build_type=Release cuda_arch=80 generator=make arch=linux-ubuntu22.04-zen3 ^blaspp@2023.08.25%gcc@11.4.0+cuda~ipo+openmp~rocm+shared~sycl build_system=cmake build_type=Release cuda_arch=80 generator=make arch=linux-ubuntu22.04-zen3 ^lapackpp@2023.08.25%gcc@11.4.0+cuda~ipo~rocm+shared~sycl build_system=cmake build_type=Release cuda_arch=80 generator=make arch=linux-ubuntu22.04-zen3 ^slepc@3.20.0%gcc@11.4.0+arpack~blopex+cuda~hpddm~rocm build_system=generic cuda_arch=80 arch=linux-ubuntu22.04-zen3 ^strumpack@7.2.0%gcc@11.4.0+butterflypack+c_interface~count_flops+cuda~ipo~magma+mpi+openmp+parmetis~rocm~scotch+shared+slate~task_timers+zfp build_system=cmake build_type=Release cuda_arch=80 generator=make arch=linux-ubuntu22.04-zen3 ^zfp@1.0.0%gcc@11.4.0~aligned~c~cuda~daz~fasthash~fortran~ipo~openmp~profile~python+shared~strided~tight-error~twoway+utilities bsws=64 build_system=cmake build_type=Release generator=make round=never arch=linux-ubuntu22.04-zen3 ^sundials@6.6.2%gcc@11.4.0+ARKODE+CVODE+CVODES+IDA+IDAS+KINSOL+cuda+examples+examples-install~f2003~fcmix+generic-math+ginkgo+hypre~int64~ipo~klu~kokkos~kokkos-kernels~lapack+magma~monitoring+mpi~openmp+petsc~profiling~pthread~raja~rocm+shared+static+superlu-dist~superlu-mt~sycl+trilinos build_system=cmake build_type=Release cstd=99 cuda_arch=80 cxxstd=14 generator=make logging-level=0 logging-mpi=OFF precision=double arch=linux-ubuntu22.04-zen3 ^superlu-dist@8.2.0%gcc@11.4.0+cuda~int64~ipo~openmp+parmetis~rocm+shared build_system=cmake build_type=Release cuda_arch=80 generator=make arch=linux-ubuntu22.04-zen3 ^tasmanian@8.0%gcc@11.4.0+blas+cuda~fortran~ipo+magma+mpi+openmp~python~rocm~xsdkflags build_system=cmake build_type=Release cuda_arch=80 generator=make patches=8b8d74c arch=linux-ubuntu22.04-zen3 ^trilinos@14.4.0%gcc@11.4.0~adelus~adios2+amesos+amesos2+anasazi+aztec~basker+belos+boost~chaco~complex~cuda~cuda_rdc~debug~dtk+epetra+epetraext~epetraextbtf~epetraextexperimental~epetraextgraphreorderings~exodus+explicit_template_instantiation~float+fortran~gtest+hdf5+hypre+ifpack+ifpack2~intrepid+intrepid2~ipo~isorropia+kokkos~mesquite~minitensor+ml+mpi+muelu~mumps+nox~openmp~panzer~phalanx~piro~python~rocm~rocm_rdc~rol~rythmos+sacado~scorec+shards+shared~shylu~stk~stokhos+stratimikos~strumpack~suite-sparse~superlu~superlu-dist~teko~tempus~test+thyra+tpetra~trilinoscouplings~wrapper~x11+zoltan+zoltan2 build_system=cmake build_type=Release cxxstd=17 generator=make gotype=int arch=linux-ubuntu22.04-zen3 ^hwloc@2.9.1%gcc@11.4.0~cairo~cuda~gl~libudev+libxml2~netloc~nvml~oneapi-level-zero~opencl+pci~rocm build_system=autotools libs=shared,static arch=linux-ubuntu22.04-zen3
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.