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set CUDA target architecture(s) for GROMACS based on cuda_cc_semicolon_sep template value #2655

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Merged
boegel merged 6 commits into from
Feb 9, 2022
Merged

set CUDA target architecture(s) for GROMACS based on cuda_cc_semicolon_sep template value #2655

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b075e72
Set CUDA target architecture(s) based on eb template.
jhmeinke Jan 17, 2022
3486035
Remove extra whitespace.
jhmeinke Jan 18, 2022
be6c3e8
Guard GMX_CUDA_TARGET_SM.
jhmeinke Jan 20, 2022
32979d1
Merge branch 'easybuilders:develop' into gromacs_cuda
jhmeinke Jan 20, 2022
5e4c9ef
Break line to keep it within 120 characters.
jhmeinke Jan 20, 2022
930c24a
Fix the length of the correct line this time.
jhmeinke Jan 24, 2022
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8 changes: 7 additions & 1 deletion easybuild/easyblocks/g/gromacs.py
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Original file line number Diff line number Diff line change
Expand Up @@ -190,9 +190,15 @@ def configure_step(self):
self.cfg.update('configopts', "-DGMX_GPU=CUDA -DCUDA_TOOLKIT_ROOT_DIR=%s" % cuda)
else:
self.cfg.update('configopts', "-DGMX_GPU=ON -DCUDA_TOOLKIT_ROOT_DIR=%s" % cuda)

# Set CUDA capabilities based on template value.
if '-DGMX_CUDA_TARGET_SM' not in self.cfg['configopts']:
cuda_cc_semicolon_sep = self.cfg.get_cuda_cc_template_value("cuda_cc_semicolon_sep").replace('.', '')
self.cfg.update('configopts',
'-DGMX_CUDA_TARGET_SM="%s"' % cuda_cc_semicolon_sep)
else:
# explicitly disable GPU support if CUDA is not available,
# to avoid that GROMACS find and uses a system-wide CUDA compiler
# to avoid that GROMACS finds and uses a system-wide CUDA compiler
self.cfg.update('configopts', "-DGMX_GPU=OFF")

# check whether PLUMED is loaded as a dependency
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