From 1e05321c8fa28ede1a228c47b4f6b2e753124d0a Mon Sep 17 00:00:00 2001 From: Gvozden Neskovic Date: Wed, 2 Sep 2020 17:07:43 +0200 Subject: gromacs: add support for opencl build (#18461) MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit Co-authored-by: Gvozden Nešković --- var/spack/repos/builtin/packages/gromacs/package.py | 12 +++++++++--- 1 file changed, 9 insertions(+), 3 deletions(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/gromacs/package.py b/var/spack/repos/builtin/packages/gromacs/package.py index 8042e38864..a5e55b9bb2 100644 --- a/var/spack/repos/builtin/packages/gromacs/package.py +++ b/var/spack/repos/builtin/packages/gromacs/package.py @@ -59,6 +59,7 @@ class Gromacs(CMakePackage): description='Produces a double precision version of the executables') variant('plumed', default=False, description='Enable PLUMED support') variant('cuda', default=False, description='Enable CUDA support') + variant('opencl', default=False, description='Enable OpenCL support') variant('nosuffix', default=False, description='Disable default suffixes') variant('build_type', default='RelWithDebInfo', description='The build type to build', @@ -130,13 +131,18 @@ class Gromacs(CMakePackage): else: options.append('-DGMX_HWLOC:BOOL=OFF') - if '+cuda' in self.spec: + if '+cuda' in self.spec or '+opencl' in self.spec: options.append('-DGMX_GPU:BOOL=ON') - options.append('-DCUDA_TOOLKIT_ROOT_DIR:STRING=' + - self.spec['cuda'].prefix) else: options.append('-DGMX_GPU:BOOL=OFF') + if '+cuda' in self.spec: + options.append('-DCUDA_TOOLKIT_ROOT_DIR:STRING=' + + self.spec['cuda'].prefix) + + if '+opencl' in self.spec: + options.append('-DGMX_USE_OPENCL=on') + # Activate SIMD based on properties of the target target = self.spec.target if target >= llnl.util.cpu.targets['bulldozer']: -- cgit v1.2.3-60-g2f50