From 0dfe1b57d58487461ee1eaad975763a21aed2b14 Mon Sep 17 00:00:00 2001 From: kayleigh222 Date: Mon, 23 Mar 2026 16:52:27 -0700 Subject: [PATCH 1/7] feat: add page on predicting walltime --- .claude/settings.local.json | 3 +- docs/guides.rst | 1 + docs/guides/06-performance.md | 103 + .../chelpg-outputs/aspirin_topology.json | 272 + .../chelpg-outputs/chelpg_aspirin.html | 220 + .../chelpg-outputs/chelpg_charges.png | Bin 0 -> 31305 bytes .../406863b4-7c46-42f5-b91d-4f1d650b5b10.json | 23 + .../753c9820-a494-457d-b4e9-2891140ecbea.json | 25 + examples/exess-chelpg/history.json | 14 + .../1b1bd19d-0b58-40e6-9f99-c289a5922e9c.json | 1 + .../24f357b1-fb8e-4cff-9266-8ce2c1758e4a.json | 1 + .../338de872-9cbd-480f-916d-d64da49fecd3.hdf5 | Bin 0 -> 8792 bytes .../9de47e8b-96f2-464b-810e-2a585d8fbb2d.hdf5 | Bin 0 -> 1585280 bytes .../density_visualization.html | 5775 ++ .../exports-outputs/electron_density.cube | 5463 ++ .../exess-exports/exports-outputs/esp.cube | 5463 ++ 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examples/exess-spe/history.json | 14 + .../70a1c084-ca8e-4305-a34b-b1a640f62560.json | 700 + examples/nnxtb-energy/history.json | 19 + tests/test_client_collect_run.py | 4 +- 39 files changed, 110026 insertions(+), 4 deletions(-) create mode 100644 docs/guides/06-performance.md create mode 100644 examples/exess-chelpg/chelpg-outputs/aspirin_topology.json create mode 100644 examples/exess-chelpg/chelpg-outputs/chelpg_aspirin.html create mode 100644 examples/exess-chelpg/chelpg-outputs/chelpg_charges.png create mode 100644 examples/exess-chelpg/dfbb024d-3d84-4101-9754-13c28f8d7917/406863b4-7c46-42f5-b91d-4f1d650b5b10.json create mode 100644 examples/exess-chelpg/dfbb024d-3d84-4101-9754-13c28f8d7917/753c9820-a494-457d-b4e9-2891140ecbea.json create mode 100644 examples/exess-chelpg/history.json create mode 100644 examples/exess-exports/dfbb024d-3d84-4101-9754-13c28f8d7917/1b1bd19d-0b58-40e6-9f99-c289a5922e9c.json create mode 100644 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@@ "Bash(git add:*)", "Bash(git push:*)", "Bash(python -c \"import shibuya; print\\(shibuya.__file__\\)\" 2>/dev/null || uv run python -c \"import shibuya; import os; print\\(os.path.dirname\\(shibuya.__file__\\)\\)\")", - "Bash(find /c/Users/kayle/rush-code/rush-py -type f -name \"*.py\" -path \"*/examples/*\" 2>/dev/null | head -10)" + "Bash(find /c/Users/kayle/rush-code/rush-py -type f -name \"*.py\" -path \"*/examples/*\" 2>/dev/null | head -10)", + "Bash(wc -l /c/Users/kayle/rush-code/rush-py/docs/guides/*.md /c/Users/kayle/rush-code/rush-py/docs/tutorials/*.md)" ] } } diff --git a/docs/guides.rst b/docs/guides.rst index 77cf7249..88212f9d 100644 --- a/docs/guides.rst +++ b/docs/guides.rst @@ -9,3 +9,4 @@ Guides guides/03-objects-and-trc-files guides/04-general-info guides/05-hardware + guides/06-performance diff --git a/docs/guides/06-performance.md b/docs/guides/06-performance.md new file mode 100644 index 00000000..3ed8dd8d --- /dev/null +++ b/docs/guides/06-performance.md @@ -0,0 +1,103 @@ +# Performance & Benchmarking + +Computational chemistry workloads vary enormously depending on your inputs and settings. Two single-point energy calculations can differ in cost by several orders of magnitude. This page explains what drives runtime and how to estimate cost for your own use case with a few short test runs. + +## Why we can't give you a single number + +Runtime is not a fixed property of a calculation type — it is the product of your system size, the method you choose, the basis set, convergence behaviour, and the hardware target your job lands on. A benchmark on a different system with different settings would give you a figure that might be meaningless or actively misleading for your workload. + +The most reliable way to estimate cost at scale is to **run a small, representative set of your own inputs and measure directly**. + +## What drives runtime + +### System size + +Number of atoms (or basis functions) is the dominant cost driver. Scaling is non-linear — doubling the system size more than doubles runtime, depending on the method. + +### Level of theory + +Semi-empirical methods like NN-xTB are orders of magnitude cheaper than DFT, which is itself cheaper than correlated wavefunction methods. Method choice matters more than any other single variable. + +### Basis set + +For DFT and ab initio methods, a larger basis set increases the number of basis functions and cost substantially — independently of system size. + +### Convergence + +SCF and geometry optimisation iterations vary per system. A difficult electronic structure or a poor starting geometry can multiply runtime unpredictably. + +### Calculation type + +Single-point energies, geometry optimisations, frequency calculations, and dynamics all have different cost profiles. Geometry optimisations and dynamics are inherently iterative, so their total cost depends on how many steps are needed. + +### Hardware target + +Absolute walltime varies with the GPU generation and cluster your job runs on. Scaling behaviour is consistent, but prefactors differ between targets. See {doc}`05-hardware` for the available targets. + +## How to benchmark your own workload + +This approach requires only a small amount of compute — typically enough to give you a reliable cost estimate before committing to a large batch. + +### 1. Pick representative inputs + +Select 3–5 systems that span the range of what you intend to run — ideally including your smallest, largest, and a typical case. Avoid cherry-picking easy inputs; the goal is a realistic sample. + +### 2. Run with your actual settings + +Use the same method, basis set, convergence criteria, and job configuration you plan to use in production. Benchmarking with simplified settings will underestimate real cost. + +### 3. Record walltime + +For each test run, note the walltime. You can track this by comparing timestamps before and after collection, or by inspecting the `history.json` file written to your workspace (see {doc}`04-general-info`). + +### 4. Plot cost versus system size + +Even with 3–5 data points you can fit a scaling curve and extrapolate to larger systems. The shape of the curve is predictable for a given method — your test runs supply the real-world prefactors. + +### 5. Extrapolate to your full dataset + +Use the curve to estimate total walltime for your intended scale. Build in a buffer — outliers (unusual electronic structure, convergence failures) will pull the average up. + +## What to measure + +Depending on your calculation type, different metrics are most informative: + +| Calculation type | Useful metric | Notes | +|---|---|---| +| Single-point energy | Walltime vs number of atoms (or basis functions) | For semi-empirical methods, atom count is sufficient. For DFT, basis set size matters independently. | +| Geometry optimisation | Walltime per optimisation cycle; total cycles to convergence | Cycle count is system-dependent and harder to predict — sample variance will be higher. | +| Conformer generation | Walltime per conformer vs number of atoms | Cost is also sensitive to the number of conformers requested and pruning settings. | + +## Capping resource usage with RunSpec + +If you want to guard against unexpectedly long or expensive runs — especially useful when benchmarking unfamiliar systems — you can set an explicit walltime limit using `RunSpec`. A job that reaches the limit will be stopped rather than running indefinitely. + +```python +from rush.client import RunSpec + +# Cap the run at 60 minutes of walltime +spec = RunSpec(walltime=60) + +# Pass it to any computation module +result = exess.energy(trc, run_spec=spec, collect=True) +``` + +`RunSpec` accepts the following parameters: + +| Parameter | Type | Description | +|---|---|---| +| `target` | `str` or `None` | Hardware target: `"Bullet"`, `"Bullet2"`, `"Bullet3"`, `"Gadi"`, or `"Setonix"`. Defaults to a randomly chosen Bullet cluster. | +| `walltime` | `int` or `None` | Maximum wall-clock time in minutes. The job is stopped if this limit is reached. | +| `cpus` | `int` or `None` | Number of CPU cores to request. Default is module-specific. | +| `gpus` | `int` or `None` | Number of GPUs to request. Default is module-specific. | +| `nodes` | `int` or `None` | Number of compute nodes. Most single-molecule calculations run on one node; multi-node is relevant for very large systems on supercomputer targets. | +| `storage` | `int` or `None` | Scratch storage allocation. Defaults to 10. | +| `storage_units` | `str` or `None` | Units for storage: `"KB"`, `"MB"`, or `"GB"`. Defaults to `"MB"`. | + +> **Tip:** When running a test batch to measure scaling, set a conservative `walltime` limit on each job. This prevents a single unexpectedly expensive system from consuming your entire test allocation, and makes it easier to identify outliers in your dataset. + +## Service units + +Service units (SUs) are the billing currency of HPC centres. One SU is broadly equivalent to one CPU core-hour, with GPU nodes carrying a multiplier to reflect hardware cost. + +> ⚠️ **SU definitions differ between HPC centres** — a SU on Gadi is not the same as a SU on Setonix. When benchmarking, record walltime separately from SU cost. Walltime scales predictably across hardware; SU cost is centre-specific. 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+

CHELPG Charge Analysis — Aspirin

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C9H8O4 · Total charge: -0.0000 e
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2D Charge Map
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+ + + + + + + + + + + + + + + + + + + +O +-0.398 + + + +O +H +-0.541 + + + +O +-0.514 + + + +O +-0.506 + + ++0.355 + + +-0.149 + + +-0.243 + + +-0.072 + + +-0.044 + + +-0.164 + + ++0.655 + + ++0.770 + + +-0.441 + + + + + + + + + + + + + + + + + + + + + + + + + + + +−0.5 +0 ++0.5 +CHELPG Charge (e) — red: electron-rich · blue: electron-poor +
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3D Structure
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3Dmol.js failed to load for some reason. Please check your browser console for error messages.

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Charge Distribution
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CHELPG Charges
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    +

    Geometry Optimization Results

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    RestrictedHF/STO-3G — 8 optimization steps

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    Method
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    RestrictedHF
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    Basis Set
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    STO-3G
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    Steps
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    8
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    Initial Energy
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    -76.88327569 Eh
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    Final Energy
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    -77.07395445 Eh
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    Energy Change
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    -0.19067876 Eh
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    Final Max Gradient
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    9.58e-05 Å
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    + + +
    +
    Energy Convergence
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    + +
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    + + +
    +
    Molecular Structure: Before & After
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    +
    +
    +

    Initial Geometry (Step 0)

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    +
    +
    +

    Optimized Geometry (Step 7)

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"module_path": "github:talo/tengu-nnxtb/4e733660264d38faab5d23eadc41ca86fd6ff97a#nnxtb_rex" + } + ] +} \ No newline at end of file diff --git a/tests/test_client_collect_run.py b/tests/test_client_collect_run.py index b60e36d8..aad0cdbb 100644 --- a/tests/test_client_collect_run.py +++ b/tests/test_client_collect_run.py @@ -21,9 +21,7 @@ def test_collect_run_restored(monkeypatch, capsys): assert "Restored already-completed run" in capsys.readouterr().err -def test_collect_run_no_mi_error( - monkeypatch, capsys -): +def test_collect_run_no_mi_error(monkeypatch, capsys): monkeypatch.setattr( "rush.client._poll_run", lambda run_id, max_wait_time: ("error", False), From 9c5fba3d9d8edc8f91e360ea2e5bd8ed618a396f Mon Sep 17 00:00:00 2001 From: kayleigh222 Date: Mon, 23 Mar 2026 16:54:44 -0700 Subject: [PATCH 2/7] fix: remove output artefacts from testing examples --- .claude/settings.local.json | 3 +- .../chelpg-outputs/aspirin_topology.json | 272 - .../chelpg-outputs/chelpg_aspirin.html | 220 - .../chelpg-outputs/chelpg_charges.png | Bin 31305 -> 0 bytes .../density_visualization.html | 5775 -- .../exports-outputs/electron_density.cube | 5463 -- .../exess-exports/exports-outputs/esp.cube | 5463 -- .../interaction-energy-outputs/1hsg_t.json | 43998 ---------------- .../optimization_results.html | 150 - .../exess-qmmm/qmmm-outputs/molecule_r.json | 1 - .../exess-qmmm/qmmm-outputs/molecule_t.json | 1 - .../exess-qmmm/qmmm-outputs/qmmm_results.html | 194 - 12 files changed, 2 insertions(+), 61538 deletions(-) delete mode 100644 examples/exess-chelpg/chelpg-outputs/aspirin_topology.json delete mode 100644 examples/exess-chelpg/chelpg-outputs/chelpg_aspirin.html delete mode 100644 examples/exess-chelpg/chelpg-outputs/chelpg_charges.png delete mode 100644 examples/exess-exports/exports-outputs/density_visualization.html delete mode 100644 examples/exess-exports/exports-outputs/electron_density.cube delete mode 100644 examples/exess-exports/exports-outputs/esp.cube delete mode 100644 examples/exess-interaction-energy/interaction-energy-outputs/1hsg_t.json delete mode 100644 examples/exess-optimization/optimization-outputs/optimization_results.html delete mode 100644 examples/exess-qmmm/qmmm-outputs/molecule_r.json delete mode 100644 examples/exess-qmmm/qmmm-outputs/molecule_t.json delete mode 100644 examples/exess-qmmm/qmmm-outputs/qmmm_results.html diff --git a/.claude/settings.local.json b/.claude/settings.local.json index 00f44fe6..e7345d95 100644 --- a/.claude/settings.local.json +++ b/.claude/settings.local.json @@ -8,7 +8,8 @@ "Bash(git push:*)", "Bash(python -c \"import shibuya; print\\(shibuya.__file__\\)\" 2>/dev/null || uv run python -c \"import shibuya; import os; print\\(os.path.dirname\\(shibuya.__file__\\)\\)\")", "Bash(find /c/Users/kayle/rush-code/rush-py -type f -name \"*.py\" -path \"*/examples/*\" 2>/dev/null | head -10)", - "Bash(wc -l /c/Users/kayle/rush-code/rush-py/docs/guides/*.md /c/Users/kayle/rush-code/rush-py/docs/tutorials/*.md)" + "Bash(wc -l /c/Users/kayle/rush-code/rush-py/docs/guides/*.md /c/Users/kayle/rush-code/rush-py/docs/tutorials/*.md)", + "Bash(git rm:*)" ] } } diff --git a/examples/exess-chelpg/chelpg-outputs/aspirin_topology.json b/examples/exess-chelpg/chelpg-outputs/aspirin_topology.json deleted file mode 100644 index 86801ae5..00000000 --- a/examples/exess-chelpg/chelpg-outputs/aspirin_topology.json +++ /dev/null @@ -1,272 +0,0 @@ -{ - "schema_version": "0.2.0", - "symbols": [ - "O", - "O", - "O", - "O", - "C", - "C", - "C", - "C", - "C", - "C", - "C", - "C", - "C", - "H", - "H", - "H", - "H", - "H", - "H", - "H", - "H" - ], - "geometry": [ - 1.233, - 0.554, - 0.779, - -0.695, - -2.715, - -0.75, - 0.796, - -2.184, - 0.869, - 1.781, - 0.81, - -1.482, - -0.086, - 0.609, - 0.44, - -0.793, - -0.551, - 0.124, - -0.729, - 1.846, - 0.413, - -2.143, - -0.474, - -0.218, - -2.079, - 1.924, - 0.071, - -2.785, - 0.764, - -0.245, - -0.141, - -1.854, - 0.148, - 2.109, - 0.671, - -0.311, - 3.53, - 0.6, - 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- ], - [ - 12, - 18, - 1 - ], - [ - 12, - 19, - 1 - ] - ], - "fragments": [ - [ - 0, - 1, - 2, - 3, - 4, - 5, - 6, - 7, - 8, - 9, - 10, - 11, - 12, - 13, - 14, - 15, - 16, - 17, - 18, - 19, - 20 - ] - ], - "fragment_formal_charges": [ - 0 - ] -} \ No newline at end of file diff --git a/examples/exess-chelpg/chelpg-outputs/chelpg_aspirin.html b/examples/exess-chelpg/chelpg-outputs/chelpg_aspirin.html deleted file mode 100644 index 5248d5e6..00000000 --- a/examples/exess-chelpg/chelpg-outputs/chelpg_aspirin.html +++ /dev/null @@ -1,220 +0,0 @@ - - - - - - - -
    -

    CHELPG Charge Analysis — Aspirin

    -
    C9H8O4 · Total charge: -0.0000 e
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    2D Charge Map
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    -
    -
    -
    3D Structure
    -
    -

    3Dmol.js failed to load for some reason. Please check your browser console for error messages.

    -
    -
    -
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    Charge Distribution
    -
    CHELPG Charges
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    -

    Geometry Optimization Results

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    RestrictedHF/STO-3G — 8 optimization steps

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    Method
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    RestrictedHF
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    Basis Set
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    STO-3G
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    Steps
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    8
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    Initial Energy
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    -76.88327569 Eh
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    Final Energy
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    -77.07395445 Eh
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    Energy Change
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    -0.19067876 Eh
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    Final Max Gradient
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    9.58e-05 Å
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    Energy Convergence
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    Molecular Structure: Before & After
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    Initial Geometry (Step 0)

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    Optimized Geometry (Step 7)

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    - - - - \ No newline at end of file diff --git a/examples/exess-qmmm/qmmm-outputs/molecule_r.json b/examples/exess-qmmm/qmmm-outputs/molecule_r.json deleted file mode 100644 index 3534ec39..00000000 --- a/examples/exess-qmmm/qmmm-outputs/molecule_r.json +++ /dev/null @@ -1 +0,0 @@ -{"residues": [[0, 1, 2], [3, 4, 5]], "seqs": ["HOH", "HOH"], "seq_ns": [], "insertion_codes": []} \ No newline at end of file diff --git a/examples/exess-qmmm/qmmm-outputs/molecule_t.json b/examples/exess-qmmm/qmmm-outputs/molecule_t.json deleted file mode 100644 index 73aae521..00000000 --- a/examples/exess-qmmm/qmmm-outputs/molecule_t.json +++ /dev/null @@ -1 +0,0 @@ -{"schema_version": "0.2.0", "symbols": ["O", "H", "H", "O", "H", "H"], "geometry": [0.0, 0.0, 0.0, 0.757, 0.586, 0.0, -0.757, 0.586, 0.0, 2.8, 0.0, 0.0, 3.557, 0.586, 0.0, 2.043, 0.586, 0.0], "connectivity": [], "fragments": [[0, 1, 2], [3, 4, 5]], "fragment_formal_charges": []} \ No newline at end of file diff --git a/examples/exess-qmmm/qmmm-outputs/qmmm_results.html b/examples/exess-qmmm/qmmm-outputs/qmmm_results.html deleted file mode 100644 index 7cf9ade8..00000000 --- a/examples/exess-qmmm/qmmm-outputs/qmmm_results.html +++ /dev/null @@ -1,194 +0,0 @@ - - - - - -QM/MM Trajectory Results - - - - -
    -

    QM/MM Molecular Dynamics Trajectory

    -

    RestrictedHF/STO-3G — 2 frames — 260 atoms (22 QM + 238 MM)

    -
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    Method
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    RestrictedHF
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    Basis Set
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    STO-3G
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    Timesteps
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    500
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    Temperature
    -
    300 K
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    QM Fragments
    -
    1
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    -
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    MM Fragments
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    12
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    Total Atoms
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    260
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    - - -
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    Animated Trajectory Viewer
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    - - - - - Frame 1 / 2 -
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    - Speed: - - - - -
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    QM region
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    MM region
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    - - - - \ No newline at end of file From 5aa645121421f6cd1cf2c54ca155069527abf3e5 Mon Sep 17 00:00:00 2001 From: kayleigh222 Date: Mon, 23 Mar 2026 17:07:58 -0700 Subject: [PATCH 3/7] chore: clean up exmaple outputs --- .../406863b4-7c46-42f5-b91d-4f1d650b5b10.json | 23 - .../753c9820-a494-457d-b4e9-2891140ecbea.json | 25 - examples/exess-chelpg/history.json | 14 - .../1b1bd19d-0b58-40e6-9f99-c289a5922e9c.json | 1 - .../24f357b1-fb8e-4cff-9266-8ce2c1758e4a.json | 1 - .../338de872-9cbd-480f-916d-d64da49fecd3.hdf5 | Bin 8792 -> 0 bytes .../9de47e8b-96f2-464b-810e-2a585d8fbb2d.hdf5 | Bin 1585280 -> 0 bytes examples/exess-exports/history.json | 24 - .../1523e2cc-4555-41d1-8d5a-aaaa6cd41cf8.json | 3371 -- .../3f4e2ce8-8805-4f30-b0fd-ea90abe4bb5b.json | 4129 -- .../be749fed-3732-422a-9a97-8409b4be0975.json | 218 - .../e90c8e7f-c9ee-449b-b67c-be6a354afbcb.json | 1434 - .../fe47e947-8319-48cf-99de-1ccbf622cb02.json | 38289 ---------------- .../exess-interaction-energy/history.json | 34 - 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examples/nnxtb-energy/dfbb024d-3d84-4101-9754-13c28f8d7917/70a1c084-ca8e-4305-a34b-b1a640f62560.json delete mode 100644 examples/nnxtb-energy/history.json diff --git a/examples/exess-chelpg/dfbb024d-3d84-4101-9754-13c28f8d7917/406863b4-7c46-42f5-b91d-4f1d650b5b10.json b/examples/exess-chelpg/dfbb024d-3d84-4101-9754-13c28f8d7917/406863b4-7c46-42f5-b91d-4f1d650b5b10.json deleted file mode 100644 index c0aef1ae..00000000 --- a/examples/exess-chelpg/dfbb024d-3d84-4101-9754-13c28f8d7917/406863b4-7c46-42f5-b91d-4f1d650b5b10.json +++ /dev/null @@ -1,23 +0,0 @@ -{ - "schema_version": "0.2.0", - "calculation_time": 2.163399272, - "qmmbe": { - "schema_version": "0.2.0", - "method": "RestrictedKSDFT", - "nmers": [ - [ - { - "schema_version": "0.2.0", - "fragments": [ - 0 - ], - "hf_energy": -648.7409210388015, - "num_iters": 9, - "num_basis_fns": 235 - } - ] - ], - "expanded_hf_energy": -648.7409210388015, - "num_iters": 9 - } -} \ No newline at end of file diff --git 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z5o*<`FNFVVY<$Fp1^zEzx}Dw$d+7azQ{|my&_}bibT#4sdT=*yySoFG)OL+a?uY+t z{n5hT_3#Fmfz=%&BQu69EzJh@(3_9% zl&EhFq>xE2UFkVd@H>kQA?@&gZ5i~DSpohPpkEy01pbvU<9xRl{Ohaxf9m1jU#&D| zUK{YQ56RvO_TXREk=5U0z`v~buqdwp|JruCp`_Ls`gZP7PZ97hJ+tmQ2koA`@)H zhC?q_2s~!^RGiMSTku(F6mAvmVka_E7E#CWyC3Z|V?6|4nC2&QVKMxD4JOxTv*5>k z%U;5&pTKL}SgegFk^fjHyV$t|-`j9|`vd&m5T5b5oEiN0x0V(e;E4@y;;GW$o8~8n zuDd5uh@SF$>By7dg~e?LHB~6&R3-h Date: Mon, 23 Mar 2026 17:17:27 -0700 Subject: [PATCH 4/7] fix: edits for accuracy --- docs/guides/06-performance.md | 44 ++++++++++++----------------------- 1 file changed, 15 insertions(+), 29 deletions(-) diff --git a/docs/guides/06-performance.md b/docs/guides/06-performance.md index 3ed8dd8d..151dbe75 100644 --- a/docs/guides/06-performance.md +++ b/docs/guides/06-performance.md @@ -10,29 +10,14 @@ The most reliable way to estimate cost at scale is to **run a small, representat ## What drives runtime -### System size - -Number of atoms (or basis functions) is the dominant cost driver. Scaling is non-linear — doubling the system size more than doubles runtime, depending on the method. - -### Level of theory - -Semi-empirical methods like NN-xTB are orders of magnitude cheaper than DFT, which is itself cheaper than correlated wavefunction methods. Method choice matters more than any other single variable. - -### Basis set - -For DFT and ab initio methods, a larger basis set increases the number of basis functions and cost substantially — independently of system size. - -### Convergence - -SCF and geometry optimisation iterations vary per system. A difficult electronic structure or a poor starting geometry can multiply runtime unpredictably. - -### Calculation type - -Single-point energies, geometry optimisations, frequency calculations, and dynamics all have different cost profiles. Geometry optimisations and dynamics are inherently iterative, so their total cost depends on how many steps are needed. - -### Hardware target - -Absolute walltime varies with the GPU generation and cluster your job runs on. Scaling behaviour is consistent, but prefactors differ between targets. See {doc}`05-hardware` for the available targets. +| Factor | Impact | +|---|---| +| **System size** | Number of atoms (or basis functions) is the dominant cost driver. | +| **Level of theory** | Semi-empirical methods like NN-xTB are orders of magnitude cheaper than DFT, which is itself cheaper than correlated wavefunction methods. Method choice matters more than any other single variable. | +| **Basis set** | For DFT and ab initio methods, a larger basis set increases the number of basis functions and cost substantially — independently of system size. | +| **Convergence** | SCF and geometry optimisation iterations vary per system. A difficult electronic structure or a poor starting geometry can multiply runtime unpredictably. | +| **Calculation type** | Single-point energies, geometry optimisations, frequency calculations, and dynamics all have different cost profiles. Geometry optimisations and dynamics are inherently iterative, so their total cost depends on how many steps are needed. | +| **Hardware target** | Absolute walltime varies with the GPU generation and cluster your job runs on. Scaling behaviour is consistent, but prefactors differ between targets. See {doc}`05-hardware` for the available targets. | ## How to benchmark your own workload @@ -40,7 +25,7 @@ This approach requires only a small amount of compute — typically enough to gi ### 1. Pick representative inputs -Select 3–5 systems that span the range of what you intend to run — ideally including your smallest, largest, and a typical case. Avoid cherry-picking easy inputs; the goal is a realistic sample. +Select 3–5 systems that span the range of what you intend to run. Avoid cherry-picking easy inputs; the goal is a realistic sample. If you don't have a sense of how long your largest systems might take, start with a few at the smaller end to get an idea of the scaling before committing compute to the expensive cases. Ideally, by the end you'll have timing data covering your smallest, largest, and typical systems. ### 2. Run with your actual settings @@ -60,13 +45,14 @@ Use the curve to estimate total walltime for your intended scale. Build in a buf ## What to measure -Depending on your calculation type, different metrics are most informative: +Depending on which EXESS function you're using, different metrics are most informative: -| Calculation type | Useful metric | Notes | +| Function | Useful metric | Notes | |---|---|---| -| Single-point energy | Walltime vs number of atoms (or basis functions) | For semi-empirical methods, atom count is sufficient. For DFT, basis set size matters independently. | -| Geometry optimisation | Walltime per optimisation cycle; total cycles to convergence | Cycle count is system-dependent and harder to predict — sample variance will be higher. | -| Conformer generation | Walltime per conformer vs number of atoms | Cost is also sensitive to the number of conformers requested and pruning settings. | +| `energy` | Walltime vs number of atoms (or basis functions) | For semi-empirical methods, atom count is sufficient. For DFT, basis set size matters independently. | +| `optimization` | Walltime per optimisation cycle; total cycles to convergence | Cycle count is system-dependent and harder to predict — sample variance will be higher. | +| `interaction_energy` | Walltime vs fragment and system size | Cost depends on both the fragment size and the total system, since the calculation involves the fragment, the environment, and the full system. | +| `qmmm` | Walltime per timestep; total timesteps | Cost scales with the size of the QM region and the number of timesteps requested. | ## Capping resource usage with RunSpec From 905c083e62e2832cb382f366b355c0d03be50b97 Mon Sep 17 00:00:00 2001 From: kayleigh222 Date: Mon, 23 Mar 2026 17:25:38 -0700 Subject: [PATCH 5/7] fix: improve title --- docs/guides/06-performance.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/docs/guides/06-performance.md b/docs/guides/06-performance.md index 151dbe75..c3acc77e 100644 --- a/docs/guides/06-performance.md +++ b/docs/guides/06-performance.md @@ -1,4 +1,4 @@ -# Performance & Benchmarking +# Estimating Cost & Runtime Computational chemistry workloads vary enormously depending on your inputs and settings. Two single-point energy calculations can differ in cost by several orders of magnitude. This page explains what drives runtime and how to estimate cost for your own use case with a few short test runs. From 19e8719f7934cd6c2f0828de0fa3e0332d48687a Mon Sep 17 00:00:00 2001 From: kayleigh222 <94883925+kayleigh222@users.noreply.github.com> Date: Mon, 23 Mar 2026 19:35:30 -0700 Subject: [PATCH 6/7] Update CHANGELOG.md --- CHANGELOG.md | 3 +++ 1 file changed, 3 insertions(+) diff --git a/CHANGELOG.md b/CHANGELOG.md index 68856034..45c5365d 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -7,6 +7,9 @@ - Print and store `trace` field from a run properly when it's either canceled or failed - Remove AI-generated mismatches page from docs +### Added +- Info on predicting runtime + ## 6.10.1 ### Fixed From 2e0e5335e5ce206f32829faf03727f93b62ae044 Mon Sep 17 00:00:00 2001 From: kayleigh222 Date: Mon, 23 Mar 2026 21:58:21 -0700 Subject: [PATCH 7/7] fix: add info abbout convergnce effects --- docs/guides/06-performance.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/docs/guides/06-performance.md b/docs/guides/06-performance.md index c3acc77e..c8c21778 100644 --- a/docs/guides/06-performance.md +++ b/docs/guides/06-performance.md @@ -15,7 +15,7 @@ The most reliable way to estimate cost at scale is to **run a small, representat | **System size** | Number of atoms (or basis functions) is the dominant cost driver. | | **Level of theory** | Semi-empirical methods like NN-xTB are orders of magnitude cheaper than DFT, which is itself cheaper than correlated wavefunction methods. Method choice matters more than any other single variable. | | **Basis set** | For DFT and ab initio methods, a larger basis set increases the number of basis functions and cost substantially — independently of system size. | -| **Convergence** | SCF and geometry optimisation iterations vary per system. A difficult electronic structure or a poor starting geometry can multiply runtime unpredictably. | +| **Convergence** | SCF and geometry optimisation iterations vary per system. A difficult electronic structure or a poor starting geometry can multiply runtime unpredictably. How tightly you set the convergence thresholds also matters — stricter tolerances require more iterations. The right threshold is application-dependent: some applications need tight convergence while others are well served by looser defaults. | | **Calculation type** | Single-point energies, geometry optimisations, frequency calculations, and dynamics all have different cost profiles. Geometry optimisations and dynamics are inherently iterative, so their total cost depends on how many steps are needed. | | **Hardware target** | Absolute walltime varies with the GPU generation and cluster your job runs on. Scaling behaviour is consistent, but prefactors differ between targets. See {doc}`05-hardware` for the available targets. |