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| author | AMD Toolchain Support <73240730+amd-toolchain-support@users.noreply.github.com> | 2023-05-29 14:40:09 +0530 |
|---|---|---|
| committer | GitHub <noreply@github.com> | 2023-05-29 11:10:09 +0200 |
| commit | f057d7154b25440d1bdd3c7680840fed695f6693 (patch) | |
| tree | 00d45fa776ac7aaa58c3e1499bcb29f461066c95 /var | |
| parent | a102950d67f4b726c9f0ff48a1ad0f15ad174fd8 (diff) | |
| download | spack-f057d7154b25440d1bdd3c7680840fed695f6693.tar.gz spack-f057d7154b25440d1bdd3c7680840fed695f6693.tar.bz2 spack-f057d7154b25440d1bdd3c7680840fed695f6693.tar.xz spack-f057d7154b25440d1bdd3c7680840fed695f6693.zip | |
NAMD: add AVXTILES support (#37040)
Diffstat (limited to 'var')
| -rw-r--r-- | var/spack/repos/builtin/packages/namd/package.py | 14 |
1 files changed, 14 insertions, 0 deletions
diff --git a/var/spack/repos/builtin/packages/namd/package.py b/var/spack/repos/builtin/packages/namd/package.py index 5fd5cd2430..68254ac114 100644 --- a/var/spack/repos/builtin/packages/namd/package.py +++ b/var/spack/repos/builtin/packages/namd/package.py @@ -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 @@ class Namd(MakefilePackage, CudaPackage): -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 @@ class Namd(MakefilePackage, CudaPackage): -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 @@ class Namd(MakefilePackage, CudaPackage): 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. |