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gromacs: add itt variant (#47764)

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Permit configuring GROMACS with support for mdrun to trace its timing
regions by calling the ITT API. This permits tools like VTune and
unitrace to augment their analysis with GROMACS-specific annotation.
This commit is contained in:
Mark Abraham 2024-11-25 16:12:55 +01:00 committed by GitHub
parent 3c220d0989
commit 8e914308f0
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1 changed files with 16 additions and 0 deletions
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16
var/spack/repos/builtin/packages/gromacs/package.py
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@ -296,6 +296,15 @@ class Gromacs(CMakePackage, CudaPackage):
+ "The g++ location is written to icp{c,x}.cfg", + "The g++ location is written to icp{c,x}.cfg",
) )
variant(
"itt",
default=False,
when="@2024:",
description="Enable Instrumentation and Tracing Technology (ITT)"
+ " profiling API (from Intel)",
)
depends_on("intel-oneapi-vtune", "+itt")
depends_on("fftw-api@3") depends_on("fftw-api@3")
depends_on("cmake@2.8.8:3", type="build") depends_on("cmake@2.8.8:3", type="build")
depends_on("cmake@3.4.3:3", type="build", when="@2018:") depends_on("cmake@3.4.3:3", type="build", when="@2018:")
@ -614,6 +623,13 @@ def cmake_args(self):
options.append("-DGMX_GPU_NB_CLUSTER_SIZE=8") options.append("-DGMX_GPU_NB_CLUSTER_SIZE=8")
options.append("-DGMX_GPU_NB_NUM_CLUSTER_PER_CELL_X=1") options.append("-DGMX_GPU_NB_NUM_CLUSTER_PER_CELL_X=1")
if "+itt" in self.spec:
options.append("-DGMX_USE_ITT=on")
options.append(
"-DITTNOTIFY_INCLUDE_DIR=%s"
% join_path(self.spec["intel-oneapi-vtune"].package.headers)
)
if self.spec.satisfies("~nblib"): if self.spec.satisfies("~nblib"):
options.append("-DGMX_INSTALL_NBLIB_API=OFF") options.append("-DGMX_INSTALL_NBLIB_API=OFF")
if self.spec.satisfies("~gmxapi"): if self.spec.satisfies("~gmxapi"):