diff options
Diffstat (limited to 'var/spack/repos/builtin/packages/lammps/package.py')
| -rw-r--r-- | var/spack/repos/builtin/packages/lammps/package.py | 38 |
1 files changed, 37 insertions, 1 deletions
diff --git a/var/spack/repos/builtin/packages/lammps/package.py b/var/spack/repos/builtin/packages/lammps/package.py index 8e2b991678..66681bc98e 100644 --- a/var/spack/repos/builtin/packages/lammps/package.py +++ b/var/spack/repos/builtin/packages/lammps/package.py @@ -9,7 +9,7 @@ import archspec from spack.package import * -class Lammps(CMakePackage, CudaPackage): +class Lammps(CMakePackage, CudaPackage, ROCmPackage): """LAMMPS stands for Large-scale Atomic/Molecular Massively Parallel Simulator. """ @@ -513,6 +513,14 @@ class Lammps(CMakePackage, CudaPackage): values=("single", "double"), multi=False, ) + variant( + "gpu_precision", + default="mixed", + when="~kokkos", + description="Select GPU precision (used by GPU package)", + values=("double", "mixed", "single"), + multi=False, + ) depends_on("mpi", when="+mpi") depends_on("mpi", when="+mpiio") @@ -561,6 +569,17 @@ class Lammps(CMakePackage, CudaPackage): depends_on("n2p2+shared", when="+lib ^n2p2") depends_on("vtk", when="+user-vtk") depends_on("vtk", when="+vtk") + depends_on("hipcub", when="~kokkos +rocm") + depends_on("llvm-amdgpu +openmp", when="+rocm +openmp", type="build") + + # propagate CUDA and ROCm architecture when +kokkos + for arch in CudaPackage.cuda_arch_values: + depends_on("kokkos+cuda cuda_arch=%s" % arch, when="+kokkos+cuda cuda_arch=%s" % arch) + + for arch in ROCmPackage.amdgpu_targets: + depends_on( + "kokkos+rocm amdgpu_target=%s" % arch, when="+kokkos+rocm amdgpu_target=%s" % arch + ) depends_on("googletest", type="test") depends_on("libyaml", type="test") @@ -568,6 +587,7 @@ class Lammps(CMakePackage, CudaPackage): extends("python", when="+python") conflicts("+cuda", when="+opencl") + conflicts("+rocm", when="+opencl") conflicts("+body", when="+poems@:20180628") conflicts("+latte", when="@:20170921") conflicts("+python", when="~lib") @@ -605,6 +625,11 @@ class Lammps(CMakePackage, CudaPackage): when="^adios2+mpi", msg="With +adios, mpi setting for adios2 and lammps must be the same", ) + conflicts( + "~kokkos+rocm", + when="@:20220602", + msg="ROCm builds of the GPU package not maintained prior to version 20220623", + ) patch("lib.patch", when="@20170901") patch("660.patch", when="@20170922") @@ -614,6 +639,7 @@ class Lammps(CMakePackage, CudaPackage): sha256="e6f1b62bbfdc79d632f4cea98019202d0dd25aa4ae61a70df1164cb4f290df79", when="@20200721 +cuda", ) + patch("hip_cmake.patch", when="@20220623:20221222 ~kokkos+rocm") root_cmakelists_dir = "cmake" @@ -641,6 +667,7 @@ class Lammps(CMakePackage, CudaPackage): if "+cuda" in spec: args.append(self.define("PKG_GPU", True)) args.append(self.define("GPU_API", "cuda")) + args.append(self.define_from_variant("GPU_PREC", "gpu_precision")) cuda_arch = spec.variants["cuda_arch"].value if cuda_arch != "none": args.append(self.define("GPU_ARCH", "sm_{0}".format(cuda_arch[0]))) @@ -650,6 +677,12 @@ class Lammps(CMakePackage, CudaPackage): args.append(self.define("USE_STATIC_OPENCL_LOADER", False)) args.append(self.define("PKG_GPU", True)) args.append(self.define("GPU_API", "opencl")) + args.append(self.define_from_variant("GPU_PREC", "gpu_precision")) + elif "+rocm" in spec: + args.append(self.define("PKG_GPU", True)) + args.append(self.define("GPU_API", "hip")) + args.append(self.define_from_variant("GPU_PREC", "gpu_precision")) + args.append(self.define_from_variant("HIP_ARCH", "amdgpu_target")) else: args.append(self.define("PKG_GPU", False)) @@ -712,6 +745,9 @@ class Lammps(CMakePackage, CudaPackage): args.append(self.define("DOWNLOAD_N2P2", False)) args.append(self.define("N2P2_DIR", self.spec["n2p2"].prefix)) + if "+rocm" in spec: + args.append(self.define("CMAKE_CXX_COMPILER", spec["hip"].hipcc)) + return args def setup_run_environment(self, env): |