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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,90 @@ | ||
| # 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.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"], | ||
| ], | ||
| ) |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,61 @@ | ||
| # 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.directives import variant | ||
| from benchpark.experiment import Experiment | ||
| from benchpark.openmp import OpenMPExperiment | ||
|
|
||
|
|
||
| class Qws(Experiment, OpenMPExperiment): | ||
|
|
||
| variant( | ||
| "workload", | ||
| default="qws", | ||
| description="qws", | ||
| ) | ||
|
|
||
| variant( | ||
| "version", | ||
| default="master", | ||
| description="app version", | ||
| ) | ||
|
|
||
| def compute_applications_section(self): | ||
|
|
||
| self.add_experiment_variable("experiment_setup", "") | ||
| self.add_experiment_variable("lx", "32") | ||
| self.add_experiment_variable("ly", "6") | ||
| self.add_experiment_variable("lz", "4") | ||
| self.add_experiment_variable("lt", "3") | ||
| self.add_experiment_variable("px", "1") | ||
| self.add_experiment_variable("py", "1") | ||
| self.add_experiment_variable("pz", "1") | ||
| self.add_experiment_variable("pt", "1") | ||
| self.add_experiment_variable("tol_outer", "-1") | ||
| self.add_experiment_variable("tol_inner", "-1") | ||
| self.add_experiment_variable("maxiter_plus1_outer", "6") | ||
| self.add_experiment_variable("maxiter_inner", "50") | ||
|
|
||
| if self.spec.satisfies("+openmp"): | ||
| self.add_experiment_variable("n_nodes", ["1"], True) | ||
| self.add_experiment_variable("processes_per_node", ["1"]) | ||
| self.add_experiment_variable("n_ranks", "{processes_per_node} * {n_nodes}") | ||
| self.add_experiment_variable("omp_num_threads", ["48"]) | ||
| self.add_experiment_variable("arch", "OpenMP") | ||
|
|
||
| def compute_spack_section(self): | ||
| # get package version | ||
| app_version = self.spec.variants["version"][0] | ||
|
|
||
| system_specs = {} | ||
| system_specs["compiler"] = "default-compiler" | ||
| system_specs["mpi"] = "default-mpi" | ||
|
|
||
| # if package_spec left empty spack will use external | ||
| self.add_spack_spec(system_specs["mpi"]) | ||
|
|
||
| self.add_spack_spec( | ||
| self.name, [f"qws@{app_version} +mpi", system_specs["compiler"]] | ||
| ) |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -1,59 +1,44 @@ | ||
| # 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 | ||
|
|
||
| ramble: | ||
| include: | ||
| - ./configs/software.yaml | ||
| - ./configs/variables.yaml | ||
|
|
||
| config: | ||
| deprecated: true | ||
| spack_flags: | ||
| install: '--add --keep-stage' | ||
| concretize: '-U -f' | ||
|
|
||
| modifiers: | ||
| - name: allocation | ||
|
|
||
| applications: | ||
| lammps: | ||
| workloads: | ||
| hns-reaxff: | ||
| variables: | ||
| size_name: ['medium'] | ||
| size_x: [2] | ||
| size_y: [2] | ||
| size_z: [2] | ||
| scaling_nodes: [1] | ||
| n_nodes: '{scaling_nodes}' | ||
| n_threads_per_proc: '1' | ||
| lammps_flags: '-v x {size_x} -v y {size_y} -v z {size_z}' | ||
| experiments: | ||
| scaling_{n_nodes}nodes_{size_name}: | ||
| lammps_hns-reaxff_single_node_openmp_{x}_{y}_{z}_{n_nodes}_{n_ranks_per_node}_{n_threads_per_proc}: | ||
| exclude: {} | ||
| matrix: [] | ||
| variables: | ||
| input_file: '{input_path}/in.reaxc.hns' | ||
| lammps_flags: -v x {x} -v y {y} -v z {z} -k on t {n_threads_per_proc} | ||
| -sf kk -pk kokkos gpu/aware off neigh half comm host neigh/qeq full | ||
| newton on -nocite | ||
| n_nodes: 1 | ||
| n_ranks_per_node: 36 | ||
| n_threads_per_proc: 1 | ||
| timesteps: 100 | ||
| x: 8 | ||
| y: 8 | ||
| z: 8 | ||
| variants: | ||
| package_manager: spack | ||
| variables: | ||
| env_name: lammps | ||
| n_ranks_per_node: ['36'] | ||
| zips: | ||
| problems: | ||
| - size_name | ||
| - size_x | ||
| - size_y | ||
| - size_z | ||
| matrix: | ||
| - problems | ||
| - scaling_nodes | ||
| zips: {} | ||
| config: | ||
| deprecated: true | ||
| spack_flags: | ||
| concretize: -U -f | ||
| install: --add --keep-stage | ||
| include: | ||
| - ./configs | ||
| modifiers: | ||
| - name: allocation | ||
| software: | ||
| packages: | ||
| lammps: | ||
| pkg_spec: lammps@20231121 +opt+manybody+molecule+kspace+rigid+openmp+openmp-package+asphere+dpd-basic+dpd-meso+dpd-react+dpd-smooth+reaxff | ||
| compiler: default-compiler | ||
| environments: | ||
| lammps: | ||
| packages: | ||
| - lapack | ||
| - default-mpi | ||
| - lammps | ||
| packages: | ||
| lammps: | ||
| compiler: default-compiler | ||
| pkg_spec: lammps@20231121 +opt+manybody+molecule+kspace+rigid+kokkos+asphere+dpd-basic+dpd-meso+dpd-react+dpd-smooth+reaxff | ||
| lammps_sizes=bigbig +openmp ~rocm |
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