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| author | BOUDAOUD34 <114594090+BOUDAOUD34@users.noreply.github.com> | 2024-08-07 19:54:33 +0200 |
|---|---|---|
| committer | GitHub <noreply@github.com> | 2024-08-07 10:54:33 -0700 |
| commit | 46efa7e15144c9abf469cc7a22ee185e13a162db (patch) | |
| tree | 307e4bdeb2b5d4f722e39f4fb96d3f45512cbf7b | |
| parent | 60c589db28d5de31581a9bae2d0ecb0952712c5f (diff) | |
| download | spack-46efa7e15144c9abf469cc7a22ee185e13a162db.tar.gz spack-46efa7e15144c9abf469cc7a22ee185e13a162db.tar.bz2 spack-46efa7e15144c9abf469cc7a22ee185e13a162db.tar.xz spack-46efa7e15144c9abf469cc7a22ee185e13a162db.zip | |
namd: add compile options for ROCm (#45553)
* namd:add compile options for ROCm
* Combine --rocm-prefix and its value in a single opts.extend call to ensure they remain ordered correctly and improve code robustness.
* Standardize the code and add ROCm conflicts
* add single_node_gpu conflict
---------
Co-authored-by: U-PALLAS\boudaoud <boudaoud@pc44.pallas.cines.fr>
| -rw-r--r-- | var/spack/repos/builtin/packages/namd/package.py | 13 |
1 files changed, 12 insertions, 1 deletions
diff --git a/var/spack/repos/builtin/packages/namd/package.py b/var/spack/repos/builtin/packages/namd/package.py index 80446885fc..2b62c3ea79 100644 --- a/var/spack/repos/builtin/packages/namd/package.py +++ b/var/spack/repos/builtin/packages/namd/package.py @@ -12,7 +12,7 @@ import llnl.util.tty as tty from spack.package import * -class Namd(MakefilePackage, CudaPackage): +class Namd(MakefilePackage, CudaPackage, ROCmPackage): """NAMD is a parallel molecular dynamics code designed for high-performance simulation of large biomolecular systems.""" @@ -104,6 +104,9 @@ class Namd(MakefilePackage, CudaPackage): depends_on("python", when="interface=python") conflicts("+avxtiles", when="@:2.14,3:", msg="AVXTiles algorithm requires NAMD 2.15") + conflicts("+rocm", when="~single_node_gpu") + conflicts("+rocm", when="+cuda", msg="NAMD supports only one GPU backend at a time") + conflicts("+single_node_gpu", when="~cuda~rocm") # https://www.ks.uiuc.edu/Research/namd/2.12/features.html # https://www.ks.uiuc.edu/Research/namd/2.13/features.html @@ -294,6 +297,14 @@ class Namd(MakefilePackage, CudaPackage): if "+single_node_gpu" in spec: opts.extend(["--with-single-node-cuda"]) + if "+rocm" in spec: + self._copy_arch_file("hip") + opts.append("--with-hip") + opts.extend(["--rocm-prefix", os.environ["ROCM_PATH"]]) + + if "+single_node_gpu" in spec: + opts.extend(["--with-single-node-hip"]) + config = Executable("./config") config(self.build_directory, *opts) |