From 46efa7e15144c9abf469cc7a22ee185e13a162db Mon Sep 17 00:00:00 2001 From: BOUDAOUD34 <114594090+BOUDAOUD34@users.noreply.github.com> Date: Wed, 7 Aug 2024 19:54:33 +0200 Subject: [PATCH] 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 --- var/spack/repos/builtin/packages/namd/package.py | 13 ++++++++++++- 1 file changed, 12 insertions(+), 1 deletion(-) diff --git a/var/spack/repos/builtin/packages/namd/package.py b/var/spack/repos/builtin/packages/namd/package.py index 80446885fc10f0..2b62c3ea795b1e 100644 --- a/var/spack/repos/builtin/packages/namd/package.py +++ b/var/spack/repos/builtin/packages/namd/package.py @@ -12,7 +12,7 @@ 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 @@ def edit(self, spec, prefix): 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)