From 80f97a21fdb56c88f520fd6749530c04ab468bf7 Mon Sep 17 00:00:00 2001 From: Brian Staber Date: Wed, 8 Oct 2025 15:38:25 +0200 Subject: [PATCH 1/8] :boom: [nemo/mgn] Profiling and testing --- experiments/physics-nemo-examples/mgn/run.py | 6 +- .../physics-nemo-examples/mgn/train.py | 187 ++++++ pyproject.toml | 9 + uv.lock | 634 +++++++++++++++++- 4 files changed, 825 insertions(+), 11 deletions(-) create mode 100644 experiments/physics-nemo-examples/mgn/train.py diff --git a/experiments/physics-nemo-examples/mgn/run.py b/experiments/physics-nemo-examples/mgn/run.py index fe28e09..0969974 100644 --- a/experiments/physics-nemo-examples/mgn/run.py +++ b/experiments/physics-nemo-examples/mgn/run.py @@ -2,7 +2,11 @@ # /// script # dependencies = [ -# "pyplaid<=1.0.0", +# "pyplaid<=0.1.8", +# "plaid-bridges<=0.1.8", +# "torch-geometric==2.6.1", +# "torch-scatter==2.1.2+pt28cu129", +# "rich", # ] # /// diff --git a/experiments/physics-nemo-examples/mgn/train.py b/experiments/physics-nemo-examples/mgn/train.py new file mode 100644 index 0000000..3b4f310 --- /dev/null +++ b/experiments/physics-nemo-examples/mgn/train.py @@ -0,0 +1,187 @@ +"""Example of training MGN on 2DMultiscaleHyperelasticity dataset.""" + +import torch +import torch._inductor.config as cfg +from datasets import load_dataset +from physicsnemo.models.meshgraphnet import MeshGraphNet +from plaid import Dataset +from plaid.bridges.huggingface_bridge import ( + huggingface_dataset_to_plaid, + huggingface_description_to_problem_definition, +) +from plaid.types import FeatureIdentifier +from plaid_bridges.torch import PyGBridge +from torch.profiler import ProfilerActivity, profile, record_function +from torch_geometric.data import Data +from torch_geometric.loader import DataLoader +from torch_geometric.transforms import Cartesian + + +def get_datasets(train_split: str, test_split: str) -> tuple[Dataset, Dataset]: + """Load 2DMultiscaleHyperelasticity dataset from Hugging Face and convert to PLAID datasets.""" + hf_dataset = load_dataset( + "PLAID-datasets/2DMultiscaleHyperelasticity", split="all_samples" + ) + problem_definition = huggingface_description_to_problem_definition( + hf_dataset.info.description + ) + + # Convert to PLAID dataset + ids_train = problem_definition.get_split(train_split) + ids_test = problem_definition.get_split(test_split) + train_dataset, _ = huggingface_dataset_to_plaid( + hf_dataset, ids=ids_train, processes_number=5 + ) + test_dataset, _ = huggingface_dataset_to_plaid( + hf_dataset, ids=ids_test, processes_number=5 + ) + + return train_dataset, test_dataset + + +def process_for_pyg(dataset: Dataset, test: bool) -> list[Data]: + """Process PLAID dataset to PyG Data list suitable for MeshGraphNet.""" + feature_ids = [ + FeatureIdentifier(name="C11", type="scalar"), + FeatureIdentifier(name="C22", type="scalar"), + FeatureIdentifier(name="C12", type="scalar"), + ] + if not test: + feature_ids.append(FeatureIdentifier(name="effective_energy", type="scalar")) + feature_ids.append(FeatureIdentifier(name="u1", type="field")) + feature_ids.append(FeatureIdentifier(name="u2", type="field")) + + bridge = PyGBridge() + pyg_data_list = bridge.transform(dataset, features_ids=feature_ids) + + # We need edge attributes for MeshGraphNet, let's use Cartesian distances + transform = Cartesian() + pyg_data_list = [transform(data) for data in pyg_data_list] + + # convert data.x, edge_attr to float32 + for data in pyg_data_list: + data.x = data.x.float() + data.edge_attr = data.edge_attr.float() + data.pos = data.pos.float() + return pyg_data_list + + +if __name__ == "__main__": + """Train MeshGraphNet on 2DMultiscaleHyperelasticity dataset with profiling. + + We use torch.profiler to profile the training loop and save the results to TensorBoard logs. + + To visualize the profiling results, run the following command in the terminal: + tensorboard --logdir=./tb_logs + + Then open the provided URL in a web browser. + """ + + device = torch.device("cuda" if torch.cuda.is_available() else "cpu") + use_cuda = device.type == "cuda" + print(f"Using device: {device}") + + activities = [ProfilerActivity.CPU] + if use_cuda: + activities.append(ProfilerActivity.CUDA) + + train_dataset, test_dataset = get_datasets("DOE_train", "DOE_test") + train_pyg = process_for_pyg(train_dataset, test=False) + test_pyg = process_for_pyg(test_dataset, test=True) + + train_loader = DataLoader( + train_pyg, + batch_size=16, + shuffle=True, + pin_memory=True, + num_workers=1, + persistent_workers=True, + ) + test_loader = DataLoader( + test_pyg, batch_size=1, shuffle=False, pin_memory=True, num_workers=1 + ) + + model = MeshGraphNet( + input_dim_nodes=2, + input_dim_edges=2, + output_dim=2, + processor_size=1, + mlp_activation_fn="relu", + num_layers_node_processor=2, + num_layers_edge_processor=2, + hidden_dim_processor=256, + hidden_dim_node_encoder=256, + num_layers_node_encoder=2, + hidden_dim_edge_encoder=256, + num_layers_edge_encoder=2, + hidden_dim_node_decoder=256, + num_layers_node_decoder=2, + aggregation="sum", + do_concat_trick=False, + num_processor_checkpoint_segments=0, + checkpoint_offloading=False, + recompute_activation=False, + norm_type="LayerNorm", + ).to(device) + + cfg.triton.cudagraph_skip_dynamic_graphs = True + model: torch.nn.Module = torch.compile( # pyright: ignore[reportAssignmentType] + model, mode="reduce-overhead", fullgraph=True, dynamic=True + ) + + optimizer = torch.optim.AdamW( + model.parameters(), lr=1e-3, weight_decay=1e-5, fused=True + ) + loss_fn = torch.nn.MSELoss() + scaler = torch.GradScaler(device.type) + + # Warmup before profiling + WARMUP_STEPS = 5 + model.train() + it = iter(train_loader) + for _ in range(WARMUP_STEPS): + batch = next(it) + batch = batch.to(device) + with torch.autocast(device_type=device.type, dtype=torch.float16): + out = model(batch.pos, batch.edge_attr, batch) + loss = loss_fn(out, batch.x) + scaler.scale(loss).backward() + scaler.step(optimizer) + scaler.update() + optimizer.zero_grad(set_to_none=True) + if use_cuda: + torch.cuda.synchronize() + + # Profiling + with profile( + activities=activities, + record_shapes=True, + profile_memory=True, + with_stack=True, + with_modules=True, + on_trace_ready=torch.profiler.tensorboard_trace_handler("./tb_logs"), + ) as prof: + num_epochs = 1 + for epoch in range(num_epochs): + model.train() + for batch in train_loader: + with record_function("dataloader.to(device)"): + batch = batch.to(device, non_blocking=True) + optimizer.zero_grad(set_to_none=True) + + with record_function("forward"): + with torch.autocast(device_type=device.type, dtype=torch.float16): + out = model(batch.pos, batch.edge_attr, batch) + loss = loss_fn(out, batch.x) + + with record_function("backward"): + scaler.scale(loss).backward() + + with record_function("optimizer.step"): + scaler.step(optimizer) + + scaler.update() + prof.step() + + if use_cuda: + 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insertions(+), 7 deletions(-) diff --git a/pyproject.toml b/pyproject.toml index b645565..f905de0 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -12,7 +12,7 @@ dependencies = [ "hetgpy>=1.0.4", "hydra-core>=1.3.2", "nvidia-physicsnemo>=1.2.0", - "plaid-bridges @ git+https://github.com/PLAID-lib/plaid-bridges.git", + "plaid-bridges", "pyplaid>=0.1.8", "pyqt5>=5.15.11", "pyvista>=0.46.3", @@ -37,6 +37,7 @@ members = [ [tool.uv.sources] "dummy-lib" = { workspace = true } "mini-rnn" = { workspace = true } +plaid-bridges = { git = "https://github.com/PLAID-lib/plaid-bridges.git" } [build-system] requires = ["uv_build>=0.9.1,<0.10.0"] diff --git a/uv.lock b/uv.lock index 1107651..736bc03 100644 --- a/uv.lock +++ b/uv.lock @@ -194,6 +194,20 @@ version = "4.9.3" source = { registry = "https://pypi.org/simple" } sdist = { url = "https://files.pythonhosted.org/packages/3e/38/7859ff46355f76f8d19459005ca000b6e7012f2f1ca597746cbcd1fbfe5e/antlr4-python3-runtime-4.9.3.tar.gz", hash = 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Staber Date: Thu, 9 Oct 2025 22:32:27 +0200 Subject: [PATCH 6/8] update deps --- pyproject.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index e524780..6e13fcf 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -23,7 +23,7 @@ dependencies = [ "the-well>=1.1.0", "torch>=2.8.0", "torch-geometric>=2.6.1", - "torch-scatter>=2.1.2", + "torch-scatter==2.1.2+pt28cu129", "torch-tb-profiler>=0.4.3", "warp-lang>=1.9.0", ] From 9a3b89a20b3475ee453c0b153f750cec30e885cd Mon Sep 17 00:00:00 2001 From: Brian Staber Date: Thu, 9 Oct 2025 22:33:12 +0200 Subject: [PATCH 7/8] update lock --- uv.lock | 15 +++++++++++---- 1 file changed, 11 insertions(+), 4 deletions(-) diff --git a/uv.lock b/uv.lock index 736bc03..9adeeab 100644 --- a/uv.lock +++ b/uv.lock @@ -656,7 +656,7 @@ requires-dist = [ { name = "the-well", specifier = ">=1.1.0" }, { name = "torch", specifier = ">=2.8.0" }, { name = "torch-geometric", specifier = ">=2.6.1" }, - { name = 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url = "https://data.pyg.org/whl/torch-2.8.0%2Bcu129/torch_scatter-2.1.2%2Bpt28cu129-cp312-cp312-linux_x86_64.whl" }, + { url = "https://data.pyg.org/whl/torch-2.8.0%2Bcu129/torch_scatter-2.1.2%2Bpt28cu129-cp312-cp312-win_amd64.whl" }, + { url = "https://data.pyg.org/whl/torch-2.8.0%2Bcu129/torch_scatter-2.1.2%2Bpt28cu129-cp313-cp313-linux_x86_64.whl" }, + { url = "https://data.pyg.org/whl/torch-2.8.0%2Bcu129/torch_scatter-2.1.2%2Bpt28cu129-cp313-cp313-win_amd64.whl" }, +] [[package]] name = "torch-tb-profiler" From aef1498520063f44d16d8fcca2d48b47a9384e17 Mon Sep 17 00:00:00 2001 From: Brian Staber Date: Thu, 9 Oct 2025 22:34:19 +0200 Subject: [PATCH 8/8] install hdf5 lol --- .github/workflows/uv-ci.yml | 3 +++ 1 file changed, 3 insertions(+) diff --git a/.github/workflows/uv-ci.yml b/.github/workflows/uv-ci.yml index 55df566..6e64125 100644 --- a/.github/workflows/uv-ci.yml +++ b/.github/workflows/uv-ci.yml @@ -15,6 +15,9 @@ jobs: - name: Install uv uses: astral-sh/setup-uv@v6 + - name: Install hdf5 + run: sudo apt-get install -y libhdf5-dev + - name: Install the project run: uv sync --locked --dev