Only enable CUDA in LAMMPS if it is an explicit dep + add support for building for NVIDIA Ampere GPUs #2208
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Also taking the opportunity to add support for Ampere |
in CMake defs
easybuild/easyblocks/l/lammps.py
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| def __init__(self, *args, **kwargs): | ||
| super(EB_LAMMPS, self).__init__(*args, **kwargs) | ||
| self.cuda = 'cuda' in [dep['name'].lower() for dep in self.cfg.dependencies()] or \ | ||
| hasattr(self.toolchain, 'COMPILER_CUDA_FAMILY') |
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What's wrong with just using get_software_root('CUDA') ?
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There is no way to turn off CUDA right now, in our case CUDA leaks in because it is a dep of UCX way down the stack, but a CUDA build will not run on a node without GPUs so we need a way be explicit about whether we want CUDA or not
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Indeed, this approach is better: only if we're building with CUDA included as a dep or with a CUDA-enabled toolchain should CUDA support be enabled.
It probably doesn't hurt to create an easy method for this in the Toolchain class in framework?
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Test report in https://gist.github.com/ocaisa/fbf071eecd693b63e16075868358b31b (stopping after successful configure) |
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Another test report for foss-cuda in https://gist.github.com/8a4872eeb39cc20ed3aa301fe37568cb |
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| if self.toolchain.options.get('openmp', None): | ||
| self.cfg.update('configopts', '-DKOKKOS_ENABLE_OPENMP=yes') | ||
| self.cfg.update('configopts', '-DKokkos_ENABLE_OPENMP=yes') |
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Latest versions of LAMMPS enforce the Kokkos spelling in the cmake defs but they are backwards compatible so safe to swap out
boegel
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lgtm, test reports with existing easyconfigs coming up...
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Test report by @boegel Overview of tested easyconfigs (in order)
Build succeeded for 6 out of 6 (6 easyconfigs in total) |
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Also fixes #2073