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Support GROMACS builds with SYCL (AdaptiveCpp implementation) #3077

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Support GROMACS builds with SYCL (AdaptiveCpp implementation) #3077

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45 changes: 30 additions & 15 deletions easybuild/easyblocks/g/gromacs.py
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Original file line number Diff line number Diff line change
Expand Up @@ -62,7 +62,7 @@ def extra_options():
extra_vars = CMakeMake.extra_options()
extra_vars.update({
'double_precision': [None, "Build with double precision enabled (-DGMX_DOUBLE=ON), " +
"default is to build double precision unless CUDA is enabled", CUSTOM],
"default is to build double precision unless GPU support is enabled", CUSTOM],
'mpisuffix': ['_mpi', "Suffix to append to MPI-enabled executables (only for GROMACS < 4.6)", CUSTOM],
'mpiexec': ['mpirun', "MPI executable to use when running tests", CUSTOM],
'mpiexec_numproc_flag': ['-np', "Flag to introduce the number of MPI tasks when running tests", CUSTOM],
Expand Down Expand Up @@ -140,10 +140,16 @@ def get_gromacs_arch(self):

return res

def is_double_precision_cuda_build(self):
"""Check if the current build step involves double precision and CUDA"""
def is_double_precision_gpu_build(self):
"""Check if the current build step involves double precision and GPU acceleration"""
gpu_enabled = self.is_gpu_enabled_build()
return gpu_enabled and self.double_prec_pattern in self.cfg['configopts']

def is_gpu_enabled_build(self):
"""Returns whether this is a GPU-enabled build"""
cuda = get_software_root('CUDA')
return cuda and self.double_prec_pattern in self.cfg['configopts']
acpp = get_software_root('AdaptiveCpp')
return cuda or acpp

def prepare_step(self, *args, **kwargs):
"""Custom prepare step for GROMACS."""
Expand All @@ -168,9 +174,8 @@ def configure_step(self):
"""Custom configuration procedure for GROMACS: set configure options for configure or cmake."""

if LooseVersion(self.version) >= LooseVersion('4.6'):
cuda = get_software_root('CUDA')
if cuda:
# CUDA with double precision is currently not supported in GROMACS yet
if self.is_gpu_enabled_build():
# GPU acceleration with double precision is currently not supported in GROMACS yet
# If easyconfig explicitly have double_precision=True error out,
# otherwise warn about it and skip the double precision build
if self.cfg.get('double_precision'):
Expand All @@ -188,6 +193,10 @@ def configure_step(self):
self.log.info("skipping configure step")
return

cuda = get_software_root('CUDA')
acpp = get_software_root('AdaptiveCpp')

if cuda:
if LooseVersion(self.version) >= LooseVersion('2021'):
self.cfg.update('configopts', "-DGMX_GPU=CUDA -DCUDA_TOOLKIT_ROOT_DIR=%s" % cuda)
else:
Expand All @@ -198,9 +207,15 @@ 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)

elif acpp:
assert LooseVersion(self.version) >= LooseVersion('2023'), \
'SYCL support is not available for this GROMACS version'
Comment on lines +212 to +213
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@boegel Do we want to use assert in easyblocks like this?

self.cfg.update('configopts', "-DGMX_GPU=SYCL -DGMX_SYCL_HIPSYCL=ON")

else:
# explicitly disable GPU support if CUDA is not available,
# to avoid that GROMACS finds and uses a system-wide CUDA compiler
# explicitly disable GPU support if no backend is available,
# to avoid that GROMACS finds and uses a system-wide GPU compilers
self.cfg.update('configopts', "-DGMX_GPU=OFF")

# PLUMED detection
Expand Down Expand Up @@ -446,19 +461,19 @@ def configure_step(self):

def build_step(self):
"""
Custom build step for GROMACS; Skip if CUDA is enabled and the current
Custom build step for GROMACS; Skip if GPU support is enabled and the current
iteration is for double precision
"""

if self.is_double_precision_cuda_build():
if self.is_double_precision_gpu_build():
self.log.info("skipping build step")
else:
super(EB_GROMACS, self).build_step()

def test_step(self):
"""Run the basic tests (but not necessarily the full regression tests) using make check"""

if self.is_double_precision_cuda_build():
if self.is_double_precision_gpu_build():
self.log.info("skipping test step")
else:
# allow to escape testing by setting runtest to False
Expand Down Expand Up @@ -513,8 +528,8 @@ def install_step(self):
"""
Custom install step for GROMACS; figure out where libraries were installed to.
"""
# Skipping if CUDA is enabled and the current iteration is double precision
if self.is_double_precision_cuda_build():
# Skipping if GPU support is enabled and the current iteration is double precision
if self.is_double_precision_gpu_build():
self.log.info("skipping install step")
else:
# run 'make install' in parallel since it involves more compilation
Expand Down Expand Up @@ -640,7 +655,7 @@ def sanity_check_step(self):
bin_files = []

dsuff = None
if not get_software_root('CUDA'):
if not self.is_gpu_enabled_build():
for configopts in configopts_list:
# add the _d suffix to the suffix, in case of double precision
if self.double_prec_pattern in configopts:
Expand Down
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