diff options
| -rw-r--r-- | var/spack/repos/builtin/packages/namd/package.py | 21 |
1 files changed, 18 insertions, 3 deletions
diff --git a/var/spack/repos/builtin/packages/namd/package.py b/var/spack/repos/builtin/packages/namd/package.py index 8e61984708..c273da3dbe 100644 --- a/var/spack/repos/builtin/packages/namd/package.py +++ b/var/spack/repos/builtin/packages/namd/package.py @@ -24,6 +24,7 @@ class Namd(MakefilePackage, CudaPackage): maintainers("jcphill") version("master", branch="master") + version("3.0b3", sha256="20c32b6161f9c376536e3cb97c3bfe5367e1baaaace3c716ff79831fc2eb8199") 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 @@ -53,6 +54,7 @@ class Namd(MakefilePackage, CudaPackage): ) variant("avxtiles", when="target=x86_64_v4:", default=False, description="Enable avxtiles") + variant("single_node_gpu", default=False, description="Single node GPU") # init_tcl_pointers() declaration and implementation are inconsistent # "src/colvarproxy_namd.C", line 482: error: inherited member is not @@ -62,7 +64,8 @@ class Namd(MakefilePackage, CudaPackage): # Handle change in python-config for python@3.8: patch("namd-python38.patch", when="interface=python ^python@3.8:") - depends_on("charmpp@6.10.1:6", when="@2.14:") + depends_on("charmpp@7.0.0:", when="@3.0b3") + depends_on("charmpp@6.10.1:6", when="@2.14:2") depends_on("charmpp@6.8.2", when="@2.13") depends_on("charmpp@6.7.1", when="@2.12") @@ -88,7 +91,11 @@ class Namd(MakefilePackage, CudaPackage): def _copy_arch_file(self, lib): config_filename = "arch/{0}.{1}".format(self.arch, lib) - copy("arch/Linux-x86_64.{0}".format(lib), config_filename) + if self.arch == "linux-aarch64": + copy("arch/Linux-ARM64.{0}".format(lib), config_filename) + else: + copy("arch/Linux-x86_64.{0}".format(lib), config_filename) + if lib == "tcl": filter_file( r"-ltcl8\.5", "-ltcl{0}".format(self.spec["tcl"].version.up_to(2)), config_filename @@ -259,6 +266,11 @@ class Namd(MakefilePackage, CudaPackage): "CUDADIR={0}".format(spec["cuda"].prefix), join_path("arch", self.arch + ".cuda"), ) + for cuda_arch in spec.variants["cuda_arch"].value: + opts.extend(["--cuda-gencode", f"arch=compute_{cuda_arch},code=sm_{cuda_arch}"]) + + if "+single_node_gpu" in spec: + opts.extend(["--with-single-node-cuda"]) config = Executable("./config") @@ -279,7 +291,10 @@ class Namd(MakefilePackage, CudaPackage): def install(self, spec, prefix): with working_dir(self.build_directory): mkdirp(prefix.bin) - install("namd2", prefix.bin) + if spec.version < Version("3"): + install("namd2", prefix.bin) + else: + install("namd3", prefix.bin) install("psfgen", prefix.bin) # I'm not sure this is a good idea or if an autoload of the charm |