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NAMD: add AVXTILES support (#37040)

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AMD Toolchain Support 2023-05-29 14:40:09 +05:30 committed by GitHub
parent a102950d67
commit f057d7154b
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1 changed files with 14 additions and 0 deletions
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var/spack/repos/builtin/packages/namd/package.py
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@ -22,6 +22,7 @@ class Namd(MakefilePackage, CudaPackage):
manual_download = True
version("master", branch="master")
version("2.15a2", sha256="8748cbaa93fc480f92fc263d9323e55bce6623fc693dbfd4a40f59b92669713e")
version("2.15a1", branch="master", tag="release-2-15-alpha-1")
# Same as above, but lets you use a local file instead of git
version(
@ -49,6 +50,8 @@ class Namd(MakefilePackage, CudaPackage):
description="Enables Tcl and/or python interface",
)
variant("avxtiles", when="target=x86_64_v4:", default=False, description="Enable avxtiles")
# init_tcl_pointers() declaration and implementation are inconsistent
# "src/colvarproxy_namd.C", line 482: error: inherited member is not
# allowed
@ -73,6 +76,8 @@ class Namd(MakefilePackage, CudaPackage):
depends_on("tcl", when="interface=python")
depends_on("python", when="interface=python")
conflicts("+avxtiles", when="@:2.14,3:", msg="AVXTiles algorithm requires NAMD 2.15")
# https://www.ks.uiuc.edu/Research/namd/2.12/features.html
# https://www.ks.uiuc.edu/Research/namd/2.13/features.html
# https://www.ks.uiuc.edu/Research/namd/2.14/features.html
@ -127,6 +132,7 @@ def _edit_arch_generic(self, spec, prefix):
-ffast-math -lpthread "
+ archopt,
"intel": "-O2 -ip -qopenmp-simd" + archopt,
"clang": m64 + "-O3 -ffast-math -fopenmp " + archopt,
"aocc": m64
+ "-O3 -ffp-contract=fast -ffast-math \
-fopenmp "
@ -139,12 +145,19 @@ def _edit_arch_generic(self, spec, prefix):
-ffast-math -lpthread "
+ archopt,
"intel": "-O2 -ip " + archopt,
"clang": m64 + "-O3 -ffast-math -fopenmp " + archopt,
"aocc": m64
+ "-O3 -ffp-contract=fast \
-ffast-math "
+ archopt,
}
if self.spec.satisfies("+avxtiles"):
optims_opts["aocc"] += " -DNAMD_AVXTILES"
optims_opts["clang"] += " -DNAMD_AVXTILES"
optims_opts["gcc"] += " -DNAMD_AVXTILES"
optims_opts["intel"] += " -DNAMD_AVXTILES"
optim_opts = (
optims_opts[self.compiler.name] if self.compiler.name in optims_opts else ""
)
@ -265,6 +278,7 @@ def install(self, spec, prefix):
with working_dir(self.build_directory):
mkdirp(prefix.bin)
install("namd2", prefix.bin)
install("psfgen", prefix.bin)
# I'm not sure this is a good idea or if an autoload of the charm
# module would not be better.