diff --git a/cmake/cmake_cp2k.sh b/cmake/cmake_cp2k.sh index a059024ea0..9e0a383b90 100644 --- a/cmake/cmake_cp2k.sh +++ b/cmake/cmake_cp2k.sh @@ -49,9 +49,8 @@ if [[ "${PROFILE}" == "spack" ]] && [[ "${VERSION}" == "psmp" ]]; then -DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \ -DCP2K_USE_EVERYTHING=ON \ -DCP2K_USE_DLAF=OFF \ - -DCP2K_USE_LIBXSMM=OFF \ - -DCP2K_USE_TBLITE=OFF \ -DCP2K_USE_OPENPMD=ON \ + -DCP2K_USE_TBLITE=OFF \ -Werror=dev \ .. |& tee ./cmake.log CMAKE_EXIT_CODE=$? @@ -62,7 +61,6 @@ elif [[ "${PROFILE}" == "spack" ]] && [[ "${VERSION}" == "ssmp" ]]; then -DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \ -DCP2K_USE_EVERYTHING=ON \ -DCP2K_USE_MPI=OFF \ - -DCP2K_USE_LIBXSMM=OFF \ -DCP2K_USE_TBLITE=OFF \ -Werror=dev \ .. |& tee ./cmake.log diff --git a/tools/spack/cp2k_deps_psmp.yaml b/tools/spack/cp2k_deps_psmp.yaml index efad72f1aa..340f305034 100644 --- a/tools/spack/cp2k_deps_psmp.yaml +++ b/tools/spack/cp2k_deps_psmp.yaml @@ -21,6 +21,7 @@ spack: prefer: - "~cuda" - "+mpi" + - "+mpi_f08" - "+openmp" - "+pic" - "~rocm" @@ -59,6 +60,10 @@ spack: require: - openblas + libxsmm: + require: + - "blas=default" + openblas: require: - "+fortran" @@ -81,7 +86,7 @@ spack: require: - "~examples" - "+openmp" - - "smm=blas" + - "smm=libxsmm" deepmdkit: require: @@ -174,7 +179,7 @@ spack: - libvdwxc@0.4.0 - libvori@220621 - libxc@7.0.0 -# - libxsmm@1.17 + - libxsmm@1.17 - mimic-mcl@3.0.0 - mpich@4.3.2 - netlib-scalapack@2.2.2 diff --git a/tools/spack/cp2k_deps_ssmp.yaml b/tools/spack/cp2k_deps_ssmp.yaml index 60d9ef378e..8455605187 100644 --- a/tools/spack/cp2k_deps_ssmp.yaml +++ b/tools/spack/cp2k_deps_ssmp.yaml @@ -21,6 +21,7 @@ spack: prefer: - "~cuda" - "~mpi" + - "~mpi_f08" - "+openmp" - "+pic" - "~rocm" @@ -43,6 +44,10 @@ spack: require: - openblas + libxsmm: + require: + - "blas=default" + openblas: require: - "+fortran" @@ -53,7 +58,7 @@ spack: require: - "~examples" - "+openmp" - - "smm=blas" + - "smm=libxsmm" deepmdkit: require: @@ -110,7 +115,7 @@ spack: - libint@2.11.1 - libvori@220621 - libxc@7.0.0 -# - libxsmm@1.17 + - libxsmm@1.17 - openblas@0.3.30 - py-torch@2.9.0 - spglib@2.5.0 diff --git a/tools/spack/spack_repo/cp2k_dev/packages/libxsmm/package.py b/tools/spack/spack_repo/cp2k_dev/packages/libxsmm/package.py new file mode 100644 index 0000000000..6d30b3edd9 --- /dev/null +++ b/tools/spack/spack_repo/cp2k_dev/packages/libxsmm/package.py @@ -0,0 +1,174 @@ +# Copyright Spack Project Developers. See COPYRIGHT file for details. +# +# SPDX-License-Identifier: (Apache-2.0 OR MIT) + +import os +from glob import glob + +from spack_repo.builtin.build_systems.makefile import MakefilePackage + +from spack.package import * + + +class Libxsmm(MakefilePackage): + """Library for specialized dense + and sparse matrix operations, + and deep learning primitives.""" + + homepage = "https://github.com/libxsmm/libxsmm" + url = "https://github.com/libxsmm/libxsmm/archive/1.17.tar.gz" + git = "https://github.com/libxsmm/libxsmm.git" + + maintainers("hfp") + + license("BSD-3-Clause") + + # 2.0 release is planned for Jan / Feb 2024. This commit from main is added + # as a stable version that supports other targets than x86. Remove this + # after 2.0 release. + version("main-2023-11", commit="0d9be905527ba575c14ca5d3b4c9673916c868b2") + version("main", branch="main") + version("1.17-cp2k", commit="6f883620f58afdeebab28039fc9cf580e76a5ec6") + version( + "1.17", + sha256="8b642127880e92e8a75400125307724635ecdf4020ca4481e5efe7640451bb92", + preferred=True, + ) + version("1.16.3", sha256="e491ccadebc5cdcd1fc08b5b4509a0aba4e2c096f53d7880062a66b82a0baf84") + version("1.16.2", sha256="bdc7554b56b9e0a380fc9c7b4f4394b41be863344858bc633bc9c25835c4c64e") + version("1.16.1", sha256="93dc7a3ec40401988729ddb2c6ea2294911261f7e6cd979cf061b5c3691d729d") + version("1.16", sha256="4f4f2ad97815413af80821d2e306eb6f00541941ad412662da05c02361a20e07") + version("1.15", sha256="499e5adfbf90cd3673309243c2b56b237d54f86db2437e1ac06c8746b55ab91c") + version("1.14", sha256="9c0af4509ea341d1ee2c6c19fc6f19289318c3bd4b17844efeb9e7f9691abf76") + version("1.13", sha256="47c034e169820a9633770eece0e0fdd8d4a744e09b81da2af8c2608a4625811e") + version("1.12.1", sha256="3687fb98da00ba92cd50b5f0d18b39912c7886dad3856843573aee0cb34e9791") + version("1.12", sha256="37432fae4404ca12d8c5a205bfec7f9326c2d607d9ec37680f42dae60b52382a") + version("1.11", sha256="5fc1972471cd8e2b8b64ea017590193739fc88d9818e3d086621e5c08e86ea35") + version("1.10", sha256="2904f7983719fd5c5af081121c1d028d45b10b854aec9a9e67996a0602631abc") + version("1.9", sha256="cd8532021352b4a0290d209f7f9bfd7c2411e08286a893af3577a43457287bfa") + version("1.8.3", sha256="08ed4a67731d07c739fa83c426a06a5a8fe576bc273da4bab84eb0d1f4405011") + version("1.8.2", sha256="252ab73e437f5fcc87268df1ac130ffe6eb41e4281d9d3a3eaa7d591a85a612f") + version("1.8.1", sha256="2ade869c3f42f23b5263c7d594aa3c7e5e61ac6a3afcaf5d6e42899d2a7986ce") + version("1.8", sha256="0330201afb5525d0950ec861fec9dd75eb40a03845ebe03d2c635cf8bfc14fea") + version("1.7.1", sha256="9d3f63ce3eed62f04e4036de6f2be2ce0ff07781ca571af6e0bf85b077edf17a") + version("1.7", sha256="2eea65624a697e74b939511cd2a686b4c957e90c99be168fe134d96771e811ad") + version("1.6.6", sha256="7c048a48e17f7f14a475be7b83e6e941289e03debb42ce9e02a06353412f9f2a") + version("1.6.5", sha256="5231419a8e13e7a6d286cf25d32a3aa75c443a625e5ea57024d36468bc3d5936") + version("1.6.4", sha256="3788bf1cdb60f119f8a04ed7ed96861322e539ce2d2ea977f00431d6b2b80beb") + version("1.6.3", sha256="afad4f75ec5959bc3b18b741f3f16864f699c8b763598d01faf6af029dded48c") + version("1.6.2", sha256="c1ad21dee1239c9c2422b2dd2dc83e7a364909fc82ff9bd6ce7d9c73ee4569de") + version("1.6.1", sha256="1dd81077b186300122dc8a8f1872c21fd2bd9b88286ab9f068cc7b62fa7593a7") + version("1.6", sha256="c2a56f8cdc2ab03a6477ef98dbaa00917674fda59caa2824a1a29f78d2255ba5") + version("1.5.2", sha256="a037b7335932921960d687ef3d49b50ee38a83e0c8ad237bc20d3f4a0523f7d3") + version("1.5.1", sha256="9e2a400e63b6fb2d4954e53536090eb8eb6f0ca25d0f34dd3a4f166802aa3d54") + version("1.5", sha256="c52568c5e0e8dc9d8fcf869a716d73598e52f71c3d83af5a4c0b3be81403b423") + version("1.4.4", sha256="bf4a0fff05cf721e11cb6cdb74f3d27dd0fa67ccc024055f2d9dd5dbd928c7c0") + version("1.4.3", sha256="5033c33038ba4a75c675387aeb7c86b629e43ffc0a40df0b78e4ed52e4b5bd90") + version("1.4.2", sha256="9c89391635be96759486a245365793bc4593859e6d7957b37c39a29f9b4f95eb") + version("1.4.1", sha256="c19be118694c9b4e9a61ef4205b1e1a7e0c400c07f9bce65ae430d2dc2be5fe1") + version("1.4", sha256="cf483a370d802bd8800c06a12d14d2b4406a745c8a0b2c8722ccc992d0cd72dd") + + variant("shared", default=False, description="With shared libraries (and static libraries).") + variant("debug", default=False, description="With call-trace (LIBXSMM_TRACE); unoptimized.") + variant( + "header-only", default=False, when="@1.6.2:", description="With header-only installation" + ) + variant("generator", default=False, description="With generator executable(s)") + variant( + "blas", + default="default", + multi=False, + description="Control behavior of BLAS calls", + values=("default", "0", "1", "2"), + ) + variant( + "large_jit_buffer", + default=False, + when="@1.17:", + description="Max. JIT buffer size increased to 256 KiB", + ) + + depends_on("c", type="build") # generated + depends_on("cxx", type="build") # generated + depends_on("fortran", type="build") # generated + + depends_on("python", type="build") + + # A recent `as` is needed to compile libxmss until version 1.17 + # (), but not afterwards + # (). + # depends_on("binutils+ld+gas@2.33:", type="build") + + # Version 2.0 supports both x86_64 and aarch64 + requires("target=x86_64:", "target=aarch64:") + requires("target=x86_64:", when="@:1") + + @property + def libs(self): + result = find_libraries(["libxsmm", "libxsmmf"], root=self.prefix, recursive=True) + if len(result) == 0: + result = find_libraries( + ["libxsmm", "libxsmmf"], root=self.prefix, shared=False, recursive=True + ) + return result + + def build(self, spec, prefix): + # include symbols by default + make_args = [ + "CC={0}".format(spack_cc), + "CXX={0}".format(spack_cxx), + "FC={0}".format(spack_fc), + "PREFIX=%s" % prefix, + ] + if spec.target.family == "aarch64": + make_args += ["PLATFORM=1"] + else: + make_args += ["SYM=1"] + + # JIT (AVX and later) makes MNK, M, N, or K spec. superfluous + # make_args += ['MNK=1 4 5 6 8 9 13 16 17 22 23 24 26 32'] + + # include call trace as the build is already de-optimized + if spec.satisfies("+debug"): + make_args += ["DBG=1"] + make_args += ["TRACE=1"] + + blas_val = spec.variants["blas"].value + if blas_val != "default": + make_args += ["BLAS={0}".format(blas_val)] + + if spec.satisfies("+large_jit_buffer"): + make_args += ["CODE_BUF_MAXSIZE=262144"] + + if spec.satisfies("+shared"): + make(*(make_args + ["STATIC=0"])) + + # builds static libraries by default + make(*make_args) + + def install(self, spec, prefix): + install_tree("include", prefix.include) + + # move pkg-config files to their right place + mkdirp("lib/pkgconfig") + for pcfile in glob("lib/*.pc"): + os.rename(pcfile, os.path.join("lib/pkgconfig", os.path.basename(pcfile))) + + # always install libraries + install_tree("lib", prefix.lib) + + if spec.satisfies("+header-only"): + install_tree("src", prefix.src) + + if spec.satisfies("+generator"): + install_tree("bin", prefix.bin) + + mkdirp(prefix.doc) + install(join_path("documentation", "*.md"), prefix.doc) + install(join_path("documentation", "*.pdf"), prefix.doc) + if spec.satisfies("@1.8.2:"): + install("LICENSE.md", prefix.doc) + else: + install("README.md", prefix.doc) + install("LICENSE", prefix.doc) + install("version.txt", prefix.doc)