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lammps: improve FFT selection and add fft_kokkos variant (#45969)

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Nick Hagerty 2024-08-27 01:15:12 -04:00 committed by GitHub
parent 76957f19f9
commit 680d1f2e58
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GPG Key ID: B5690EEEBB952194
2 changed files with 30 additions and 15 deletions
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4
share/spack/gitlab/cloud_pipelines/stacks/aws-pcluster-x86_64_v4/packages.yaml
View File

@ -26,8 +26,8 @@ packages:
lammps:
require:
- one_of:
- "lammps_sizes=bigbig +molecule +kspace +rigid +asphere +opt +openmp +openmp-package +intel ^intel-oneapi-mkl target=x86_64_v4"
- "lammps_sizes=bigbig +molecule +kspace +rigid +asphere +opt +openmp +openmp-package ^intel-oneapi-mkl target=x86_64_v3"
- "lammps_sizes=bigbig +molecule +kspace +rigid +asphere +opt +openmp +openmp-package +intel fft=mkl ^intel-oneapi-mkl target=x86_64_v4"
- "lammps_sizes=bigbig +molecule +kspace +rigid +asphere +opt +openmp +openmp-package fft=mkl ^intel-oneapi-mkl target=x86_64_v3"
when: "%intel"
libidn2:
require:

41
var/spack/repos/builtin/packages/lammps/package.py
View File

@ -600,6 +600,22 @@ def url_for_version(self, version):
values=("single", "double"),
multi=False,
)
variant(
"fft",
default="fftw3",
when="+kspace",
description="FFT library for KSPACE package",
values=("kiss", "fftw3", "mkl"),
multi=False,
)
variant(
"fft_kokkos",
default="fftw3",
when="@20240417: +kspace+kokkos",
description="FFT library for Kokkos-enabled KSPACE package",
values=("kiss", "fftw3", "mkl", "hipfft", "cufft"),
multi=False,
)
variant(
"gpu_precision",
default="mixed",
@ -613,8 +629,11 @@ def url_for_version(self, version):
depends_on("cmake@3.16:", when="@20231121:")
depends_on("mpi", when="+mpi")
depends_on("mpi", when="+mpiio")
depends_on("fftw-api@3", when="+kspace")
depends_on("hipfft", when="+kspace+kokkos+rocm")
depends_on("fftw-api@3", when="+kspace fft=fftw3")
depends_on("mkl", when="+kspace fft=mkl")
depends_on("hipfft", when="+kokkos+kspace+rocm fft_kokkos=hipfft")
depends_on("fftw-api@3", when="+kokkos+kspace fft_kokkos=fftw3")
depends_on("mkl", when="+kokkos+kspace fft_kokkos=mkl")
depends_on("voropp+pic", when="+voronoi")
depends_on("netcdf-c+mpi", when="+user-netcdf")
depends_on("netcdf-c+mpi", when="+netcdf")
@ -817,6 +836,10 @@ def cmake_args(self):
args.append(self.define_from_variant("HIP_ARCH", "amdgpu_target"))
else:
args.append(self.define("PKG_GPU", False))
else:
args.append(self.define("EXTERNAL_KOKKOS", True))
if spec.satisfies("@20240207: +kokkos+kspace"):
args.append(self.define_from_variant("FFT_KOKKOS", "fft_kokkos"))
if spec.satisfies("@20180629:+lib"):
args.append(self.define("BUILD_LIB", True))
@ -856,15 +879,9 @@ def cmake_args(self):
opt = "{0}_{1}".format(pkg_prefix, pkg.replace("-package", "").upper())
args.append(self.define(opt, "+{0}".format(pkg) in spec))
if "+kspace" in spec:
# If FFTW3 is selected, then CMake will try to detect, if threaded
# FFTW libraries are available and enable them by default.
if "^fftw" in spec or "^cray-fftw" in spec or "^amdfftw" in spec:
args.append(self.define("FFT", "FFTW3"))
elif spec["fftw-api"].name in INTEL_MATH_LIBRARIES:
args.append(self.define("FFT", "MKL"))
elif "^armpl-gcc" in spec or "^acfl" in spec:
args.append(self.define("FFT", "FFTW3"))
if spec.satisfies("+kspace"):
args.append(self.define_from_variant("FFT", "fft"))
if spec.satisfies("fft=fftw3 ^armpl-gcc") or spec.satisfies("fft=fftw3 ^acfl"):
args.append(self.define("FFTW3_LIBRARY", self.spec["fftw-api"].libs[0]))
args.append(
self.define("FFTW3_INCLUDE_DIR", self.spec["fftw-api"].headers.directories[0])
@ -874,8 +891,6 @@ def cmake_args(self):
# for transposing 3d FFT data.
args.append(self.define("FFT_SINGLE", spec.satisfies("fftw_precision=single")))
if "+kokkos" in spec:
args.append(self.define("EXTERNAL_KOKKOS", True))
if "+user-adios" in spec or "+adios" in spec:
args.append(self.define("ADIOS2_DIR", self.spec["adios2"].prefix))
if "+user-plumed" in spec or "+plumed" in spec: