lammps experiment.py

experiments/lammps/experiment.py

@@ -0,0 +1,83 @@
+# Copyright 2023 Lawrence Livermore National Security, LLC and other
+# Benchpark Project Developers. See the top-level COPYRIGHT file for details.
+#
+# SPDX-License-Identifier: Apache-2.0
+
+from benchpark.error import BenchparkError
+from benchpark.directives import variant
+from benchpark.experiment import Experiment
+from benchpark.openmp import OpenMPExperiment
+from benchpark.rocm import ROCmExperiment
+
+
+class Lammps(
+    Experiment,
+    OpenMPExperiment,
+    ROCmExperiment,
+):
+    variant(
+        "workload",
+        default="hns-reaxff",
+        values=("hns-reaxff", "lj", "eam", "chain", "chute", "rhodo"),
+        description="workloads",
+    )
+
+    variant(
+        "version",
+        default="20231121",
+        description="app version",
+    )
+
+    def compute_applications_section(self):
+        if self.spec.satisfies("+openmp"):
+            problem_sizes = {"x": 8, "y": 8, "z": 8}
+            kokkos_mode = "t {n_threads_per_proc}"
+            kokkos_gpu_aware = "off"
+            kokkos_comm = "host"
+        elif self.spec.satisfies("+rocm"):
+            problem_sizes = {"x": 20, "y": 40, "z": 32}
+            kokkos_mode = "g 1"
+            kokkos_gpu_aware = "on"
+            kokkos_comm = "device"
+
+        for nk, nv in problem_sizes.items():
+            self.add_experiment_variable(nk, nv, True)
+
+        input_sizes = " ".join(f"-v {k} {{{k}}}" for k in problem_sizes.keys())
+
+        if self.spec.satisfies("+openmp"):
+            self.add_experiment_variable("n_nodes", 1, True)
+            self.add_experiment_variable("n_ranks_per_node", 36, True)
+            self.add_experiment_variable("n_threads_per_proc", 1, True)
+        elif self.spec.satisfies("+rocm"):
+            self.add_experiment_variable("n_nodes", 8, True)
+            self.add_experiment_variable("n_ranks_per_node", 8, True)
+            self.add_experiment_variable("n_gpus", 64, True)
+
+        self.add_experiment_variable("timesteps", 100, False)
+        self.add_experiment_variable("input_file", "{input_path}/in.reaxc.hns", False)
+        self.add_experiment_variable("lammps_flags", f"{input_sizes} -k on {kokkos_mode} -sf kk -pk kokkos gpu/aware {kokkos_gpu_aware} neigh half comm {kokkos_comm} neigh/qeq full newton on -nocite", False)
+
+    def compute_spack_section(self):
+        # get package version
+        app_version = self.spec.variants["version"][0]
+
+        # get system config options
+        # TODO: Get compiler/mpi/package handles directly from system.py
+        system_specs = {}
+        system_specs["compiler"] = "default-compiler"
+        system_specs["mpi"] = "default-mpi"
+        if self.spec.satisfies("+rocm"):
+            system_specs["rocm_arch"] = "{rocm_arch}"
+            system_specs["blas"] = "blas-rocm"
+
+        # set package spack specs
+        if self.spec.satisfies("+rocm"):
+            # empty package_specs value implies external package
+            self.add_spack_spec(system_specs["blas"])
+        # empty package_specs value implies external package
+        self.add_spack_spec(system_specs["mpi"])
+
+        self.add_spack_spec(
+            self.name, [f"lammps@{app_version} +opt+manybody+molecule+kspace+rigid+kokkos+asphere+dpd-basic+dpd-meso+dpd-react+dpd-smooth+reaxff lammps_sizes=bigbig ", system_specs["compiler"]]
+        )

repo/lammps/package.py

@@ -9,6 +9,10 @@
 
 class Lammps(BuiltinLammps):
 
+  depends_on("kokkos+openmp", when="+openmp")
+  depends_on("kokkos+rocm", when="+rocm")
+  depends_on("kokkos+cuda", when="+cuda")
+
   def setup_run_environment(self, env):
 
     super(BuiltinLammps, self).setup_run_environment(env)