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Updated LAMMPS package to use gpu and kokkos options. (#13886)

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David M. Rogers 2019-11-25 14:22:31 -05:00 committed by Adam J. Stewart
parent 3eb1a0226d
commit 552ffed171
1 changed files with 25 additions and 2 deletions
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27
var/spack/repos/builtin/packages/lammps/package.py
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@ -7,7 +7,7 @@
import datetime as dt import datetime as dt
class Lammps(CMakePackage): class Lammps(CMakePackage, CudaPackage):
"""LAMMPS stands for Large-scale Atomic/Molecular Massively """LAMMPS stands for Large-scale Atomic/Molecular Massively
Parallel Simulator. This package uses patch releases, not Parallel Simulator. This package uses patch releases, not
stable release. stable release.
@ -49,7 +49,7 @@ def url_for_version(self, version):
'coreshell', 'dipole', 'granular', 'kspace', 'latte', 'coreshell', 'dipole', 'granular', 'kspace', 'latte',
'manybody', 'mc', 'meam', 'misc', 'molecule', 'manybody', 'mc', 'meam', 'misc', 'molecule',
'mpiio', 'peri', 'poems', 'python', 'qeq', 'reax', 'mpiio', 'peri', 'poems', 'python', 'qeq', 'reax',
'replica', 'rigid', 'shock', 'snap', 'srd', 'replica', 'rigid', 'shock', 'snap', 'spin', 'srd',
'user-atc', 'user-h5md', 'user-lb', 'user-misc', 'user-atc', 'user-h5md', 'user-lb', 'user-misc',
'user-netcdf', 'user-omp', 'voronoi'] 'user-netcdf', 'user-omp', 'voronoi']
@ -60,6 +60,8 @@ def url_for_version(self, version):
description='Build the liblammps in addition to the executable') description='Build the liblammps in addition to the executable')
variant('mpi', default=True, variant('mpi', default=True,
description='Build with mpi') description='Build with mpi')
variant('kokkos', default=False,
description='Build with Kokkos accelerated styles')
variant('jpeg', default=True, variant('jpeg', default=True,
description='Build with jpeg support') description='Build with jpeg support')
variant('png', default=True, variant('png', default=True,
@ -67,8 +69,12 @@ def url_for_version(self, version):
variant('ffmpeg', default=True, variant('ffmpeg', default=True,
description='Build with ffmpeg support') description='Build with ffmpeg support')
variant('openmp', default=True, description='Build with OpenMP') variant('openmp', default=True, description='Build with OpenMP')
variant('opencl', default=False, description='Build with OpenCL')
variant('exceptions', default=False, variant('exceptions', default=False,
description='Build with lammps exceptions') description='Build with lammps exceptions')
variant('cuda_mps', default=False,
description='(CUDA only) Enable tweaks for running ' +
'with Nvidia CUDA Multi-process services daemon')
depends_on('mpi', when='+mpi') depends_on('mpi', when='+mpi')
depends_on('mpi', when='+mpiio') depends_on('mpi', when='+mpiio')
@ -79,6 +85,8 @@ def url_for_version(self, version):
depends_on('lapack', when='+user-atc') depends_on('lapack', when='+user-atc')
depends_on('latte@1.0.1', when='@:20180222+latte') depends_on('latte@1.0.1', when='@:20180222+latte')
depends_on('latte@1.1.1:', when='@20180316:20180628+latte') depends_on('latte@1.1.1:', when='@20180316:20180628+latte')
depends_on('opencl', when='+opencl')
depends_on('latte@1.2.1:', when='@20180629:+latte') depends_on('latte@1.2.1:', when='@20180629:+latte')
depends_on('blas', when='+latte') depends_on('blas', when='+latte')
depends_on('lapack', when='+latte') depends_on('lapack', when='+latte')
@ -89,7 +97,9 @@ def url_for_version(self, version):
depends_on('jpeg', when='+jpeg') depends_on('jpeg', when='+jpeg')
depends_on('libpng', when='+png') depends_on('libpng', when='+png')
depends_on('ffmpeg', when='+ffmpeg') depends_on('ffmpeg', when='+ffmpeg')
depends_on('kokkos', when='+kokkos')
conflicts('+cuda', when='+opencl')
conflicts('+body', when='+poems@:20180628') conflicts('+body', when='+poems@:20180628')
conflicts('+latte', when='@:20170921') conflicts('+latte', when='@:20170921')
conflicts('+python', when='~lib') conflicts('+python', when='~lib')
@ -125,6 +135,19 @@ def cmake_args(self):
'-DBUILD_OMP={0}'.format( '-DBUILD_OMP={0}'.format(
'ON' if '+openmp' in spec else 'OFF'), 'ON' if '+openmp' in spec else 'OFF'),
] ]
if spec.satisfies('+cuda'):
args.append('-DPKG_GPU=ON')
args.append('-DGPU_API=cuda')
cuda_arch = spec.variants['cuda_arch'].value
if cuda_arch is not None:
args.append('-DGPU_ARCH=sm_{0}'.format(cuda_arch[0]))
args.append('-DCUDA_MPS_SUPPORT={0}'.format(
'ON' if '+cuda_mps' in spec else 'OFF'))
elif spec.satisfies('+opencl'):
args.append('-DPKG_GPU=ON')
args.append('-DGPU_API=opencl')
else:
args.append('-DPKG_GPU=OFF')
if spec.satisfies('@20180629:+lib'): if spec.satisfies('@20180629:+lib'):
args.append('-DBUILD_LIB=ON') args.append('-DBUILD_LIB=ON')