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[UR][Benchmarks] Fix of #17934 - Gromacs benchmark #18509

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Merged
merged 2 commits into from
May 19, 2025
Merged

[UR][Benchmarks] Fix of #17934 - Gromacs benchmark #18509

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d2f31b6
Fix for #17934
mateuszpn May 16, 2025
d59e172
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mateuszpn May 16, 2025
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16 changes: 11 additions & 5 deletions devops/scripts/benchmarks/benches/gromacs.py
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Original file line number Diff line number Diff line change
Expand Up @@ -10,6 +10,7 @@
from options import options
from utils.utils import git_clone, download, run, create_build_path
from utils.result import Result
from utils.oneapi import get_oneapi
import re


Expand All @@ -19,7 +20,7 @@ def git_url(self):
return "https://gitlab.com/gromacs/gromacs.git"

def git_tag(self):
return "v2025.1"
return "v2025.2"

def grappa_url(self):
return "https://zenodo.org/record/11234002/files/grappa-1.5k-6.1M_rc0.9.tar.gz"
Expand Down Expand Up @@ -60,6 +61,9 @@ def setup(self):
# TODO: Detect the GPU architecture and set the appropriate flags

# Build GROMACS

self.oneapi = get_oneapi()

run(
[
"cmake",
Expand All @@ -73,6 +77,7 @@ def setup(self):
f"-DGMX_SYCL_ENABLE_EXPERIMENTAL_SUBMIT_API=ON",
f"-DGMX_FFT_LIBRARY=MKL",
f"-DGMX_GPU_FFT_LIBRARY=MKL",
f"-DMKL_DIR={self.oneapi.mkl_cmake()}",
f"-DGMX_GPU_NB_CLUSTER_SIZE=8",
f"-DGMX_GPU_NB_NUM_CLUSTER_PER_CELL_X=1",
f"-DGMX_OPENMP=OFF",
Expand All @@ -82,6 +87,7 @@ def setup(self):
run(
f"cmake --build {self.gromacs_build_path} -j {options.build_jobs}",
add_sycl=True,
ld_library=self.oneapi.ld_libraries(),
)
download(
self.directory,
Expand Down Expand Up @@ -152,6 +158,7 @@ def setup(self):
self.conf_result = run(
cmd_list,
add_sycl=True,
ld_library=self.suite.oneapi.ld_libraries(),
)

def run(self, env_vars):
Expand Down Expand Up @@ -192,11 +199,10 @@ def run(self, env_vars):
env_vars,
add_sycl=True,
use_stdout=False,
ld_library=self.suite.oneapi.ld_libraries(),
)

if self.type == "pme" and not self._validate_correctness(
options.benchmark_cwd + "/md.log"
):
if not self._validate_correctness(options.benchmark_cwd + "/md.log"):
raise ValueError(
f"Validation failed: Conserved energy drift exceeds threshold in {model_dir / 'md.log'}"
)
Expand Down Expand Up @@ -237,7 +243,7 @@ def _extract_execution_time(self, log_content):
raise ValueError(f"No numeric value found in the 'Time:' line.")

def _validate_correctness(self, log_file):
threshold = 1e-3 # Define an acceptable energy drift threshold
threshold = 1e-2 # Define an acceptable energy drift threshold

log_file = Path(log_file)
if not log_file.exists():
Expand Down
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