enhance CUDA support in CP2K easyblock (WIP) #2349
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easybuild/easyblocks/c/cp2k.py
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| if cuda_cc_sm_vals: | ||
| gpu_targets = '--gpu-code=%s' % cuda_cc_sm_vals | ||
| else: | ||
| gpu_targets = '' |
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This needs a better default, and/or a warning if no CUDA compute capabilities were specified?
easybuild/easyblocks/c/cp2k.py
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| '-ccbin="%s"' % os.getenv('CXX'), | ||
| '-Xcompiler="%s"' % os.getenv('CXXFLAGS'), | ||
| ]) | ||
| options['GPUVER'] = 'V100' |
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This is obviously hardcoded, should we auto-detect what the correct value should be for this?
Not sure what the significance of this is, actually...
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Is this the point where you said in the call that only a single GPU arch is supported?
I just searched the source of CP2K and didn't find any place where this is actually used: https://github.com/cp2k/cp2k/search?q=GPUVER
All uses are either in the autotools build chain, which we don't use (I'd guess we could?) So I guess we don't need it at all. Or did I miss anything?
I'd say only the NVFLAGS are required
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No, this is really required, I tried without it. It's used by the DBCSR component.
I have an updated version of this, which I apparently haven't pushed yet, doing that right now (see 68e15c5)
| else: | ||
| gpu_targets = '' | ||
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| options['DFLAGS'] += ' -D__ACC -D__DBCSR_ACC -D__PW_CUDA -D__GRID_CUDA' |
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Do we need easyconfig parameters to opt-out of using -D__PW_CUDA and -D__GRID_CUDA?
…s + don't set GPUVER
… support + derive value for GPUVER setting and allow speciyfing it via custom 'gpuver' easyconfig parameter
(replacement for #1703)
I'm not sure I'm entirely happy with these changes, there's quite a bit of hardcoding going on, this probably deserves one or more additional custom easyconfig parameters?
edit: example easyconfig relying on these changes: https://gist.github.com/boegel/69c00c280a1af0614e0ecc03e4adb1af