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enable hwloc and HeFFTe support in GROMACS easyblock #3531

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enable hwloc and HeFFTe support in GROMACS easyblock #3531

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d1e5a64
enable HeFFTe support
bedroge Dec 13, 2024
53a9a23
enable hwloc support
bedroge Dec 13, 2024
82c22bd
only enable hwloc support for gromacs >= 2016
bedroge Dec 16, 2024
2042312
add version check for HeFFTe support
bedroge Dec 16, 2024
49ca92e
update comment about hwloc support
bedroge Dec 16, 2024
fa45a53
switch order of checks to keep things consistent
bedroge Dec 16, 2024
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11 changes: 11 additions & 0 deletions easybuild/easyblocks/g/gromacs.py
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Original file line number Diff line number Diff line change
Expand Up @@ -203,6 +203,12 @@ def configure_step(self):
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)

# Enable HeFFTe support for multi-GPU FFT support if it's listed as a dependency
heffte_root = get_software_root('HeFFTe')
if heffte_root:
self.cfg.update('configopts', '-DGMX_USE_HEFFTE=ON')
self.cfg.update('configopts', '-DHeffte_ROOT=%s' % heffte_root)
else:
# explicitly disable GPU support if CUDA is not available,
# to avoid that GROMACS finds and uses a system-wide CUDA compiler
Expand Down Expand Up @@ -238,6 +244,11 @@ def configure_step(self):
# version of GROMACS. Just prepare first part of cmd here
plumed_cmd = "plumed-patch -p -e %s" % engine

# Enable hwloc support if it's listed as dependency
if get_software_root('hwloc'):
self.cfg.update('configopts', '-DGMX_HWLOC=ON')
self.cfg.update('configopts', '-DHWLOC_DIR=%s' % get_software_root('hwloc'))

# Ensure that the GROMACS log files report how the code was patched
# during the build, so that any problems are easier to diagnose.
# The GMX_VERSION_STRING_OF_FORK feature is available since 2020.
Expand Down