elpa: new version and recipe tuning (#44749)
Add version 2024.03.001 and fix #43902. --------- Co-authored-by: Rocco Meli <r.meli@bluemail.ch>
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@ -24,6 +24,9 @@ class Elpa(AutotoolsPackage, CudaPackage, ROCmPackage):
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version("master", branch="master")
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version(
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"2024.03.001", sha256="41c6cbf56d2dac26443faaba8a77307d261bf511682a64b96e24def77c813622"
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)
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version(
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"2023.11.001-patched",
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sha256="62ee109afc06539507f459c08b958dc4db65b757dbd77f927678c77f7687415e",
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@ -48,11 +51,18 @@ class Elpa(AutotoolsPackage, CudaPackage, ROCmPackage):
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variant("openmp", default=True, description="Activates OpenMP support")
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variant("mpi", default=True, description="Activates MPI support")
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variant("gpu_streams", default=True, description="Activates GPU streams support")
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with when("@2021.11.001:"):
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variant(
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"autotune", default=False, description="Enables autotuning for matrix restribution"
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)
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variant(
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"gpu_streams", default=True, when="+cuda", description="Activates GPU streams support"
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)
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patch("fujitsu.patch", when="%fj")
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depends_on("autoconf", type="build", when="@master")
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depends_on("autoconf@2.71:", type="build", when="@master")
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depends_on("automake", type="build", when="@master")
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depends_on("blas")
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@ -62,12 +72,20 @@ class Elpa(AutotoolsPackage, CudaPackage, ROCmPackage):
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depends_on("rocblas", when="+rocm")
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depends_on("libtool", type="build")
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depends_on("python@3:", type="build")
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depends_on("scalapack", when="+autotune")
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with when("@2021.11.01:"):
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variant(
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"autotune", default=False, description="Enables autotuning for matrix restribution"
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# Force openmp propagation on some providers of blas/lapack, as adviced by docs
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# https://gitlab.mpcdf.mpg.de/elpa/elpa/-/blob/master/documentation/PERFORMANCE_TUNING.md?ref_type=heads#builds-with-openmp-enabled
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with when("+openmp"):
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requires("^openblas threads=openmp", when="^[virtuals=blas,lapack] openblas")
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requires("^intel-mkl threads=openmp", when="^[virtuals=blas,lapack] intel-mkl")
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requires(
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"^intel-oneapi-mkl threads=openmp", when="^[virtuals=blas,lapack] intel-oneapi-mkl"
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)
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requires(
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"^intel-parallel-studio threads=openmp",
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when="^[virtuals=blas,lapack] intel-parallel-studio",
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)
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depends_on("scalapack", when="+autotune")
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# fails to build due to broken type-bound procedures in OMP parallel regions
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conflicts(
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@ -76,10 +94,9 @@ class Elpa(AutotoolsPackage, CudaPackage, ROCmPackage):
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msg="ELPA-2021.05.001+ requires GCC-8+ for OpenMP support",
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)
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conflicts("+mpi", when="+rocm", msg="ROCm support and MPI are not yet compatible")
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conflicts(
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"+gpu_streams",
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when="+openmp",
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when="@:2023.11.001-patched +openmp",
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msg="GPU streams currently not supported in combination with OpenMP",
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)
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@ -193,14 +210,9 @@ def configure_args(self):
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options += self.enable_or_disable("openmp")
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# Additional linker search paths and link libs
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ldflags = [spec["blas"].libs.search_flags, spec["lapack"].libs.search_flags]
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ldflags = [spec["blas"].libs.search_flags, spec["lapack"].libs.search_flags, "-lstdc++"]
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libs = [spec["lapack"].libs.link_flags, spec["blas"].libs.link_flags]
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# If using blas with openmp support, link with openmp
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# Needed for Spack-provided OneAPI MKL and for many externals
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if self.spec["blas"].satisfies("threads=openmp"):
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ldflags.append(self.compiler.openmp_flag)
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options += [f'LDFLAGS={" ".join(ldflags)}', f'LIBS={" ".join(libs)}']
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if "+mpi" in self.spec:
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