diff options
| -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) |