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: 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>
---
var/spack/repos/builtin/packages/namd/package.py | 13 ++++++++++++-
1 file changed, 12 insertions(+), 1 deletion(-)
(limited to 'var')
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)
--
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