compute-strategy

name	compute-strategy
description	Decide where and how to run compute jobs across available backends (HPC, cloud GPUs, local). Use when starting any compute-intensive task, choosing a backend or partition, deciding job parameters (walltime, GPU type, parallelism), or debugging compute infrastructure issues. Embeds the smoke-first iteration pattern — validate cheaply before scaling.
allowed-tools	["Read","Write","Edit","Bash","Glob","Grep"]

Compute Strategy — backend selection and iteration discipline

You are about to run a compute job. Before submitting anything, walk this skill.

This skill answers three questions for any compute-bearing task:

1. Which backend? HPC, cloud (Vast.ai/etc.), or local?
2. Within that backend, which partition / queue / instance? Testing, production, long-running?
3. What's the iteration loop? How do you avoid wasting hours on a config that was never going to work?

The framework below is backend-agnostic. The backends/ subdirectory contains per-backend pages with the concrete partition/queue/instance details — read the relevant one(s) when picking specifics.

Project-level rules win. If the project's AGENTS.md or CLAUDE.md says "always use CCM, never call vastai directly" or "this group has a CU Alpine allocation, use it for production," respect that. This skill is the framework; the project tells you the authority gradient.

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Core principle: iteration speed beats compute size

A failed cheap-partition job costs ~20 min. A failed production job costs 6–24 hr + queue politics.

The moment you understand this, the rest of the skill follows. Always validate on the cheapest partition that can run real physics, before scaling. This isn't optional discipline — it's the default workflow. Skip it only when the config is byte-identical to a previously-validated one.

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Backend selection — decision tree

Walk the questions in order. Stop at the first match.

1. Is this a sub-30-minute CPU job (file munging, lint, plot)?
   → LOCAL. Don't pay setup overhead.

2. Is this a < 1-hour GPU job, or a smoke test of a new config?
   → CHEAPEST GPU AVAILABLE: testing partition on HPC if accessible,
      otherwise short Vast.ai instance. (~$0.20–0.50)

3. Is this a 1–8 hour GPU job, single-shot, no chained dependencies?
   → IF urgent or HPC busy: Vast.ai (instant queue, ~$0.50–4 total).
      ELSE: HPC production partition (free with allocation).

4. Is this an 8–24 hour GPU job?
   → HPC production partition. Cost balance favors HPC for jobs > ~6 hr.

5. Is this a > 24 hour single-shot job?
   → Prefer chained HPC jobs with restart. Use long-QoS only if
      restart isn't viable (rare for MD; common for some QM).

6. Is this an embarrassingly-parallel ensemble (50+ independent jobs)?
   → JOB ARRAYS on HPC if it fits. Vast.ai if HPC is throttling concurrency.
      Multi-backend split if budget + capacity allow.

7. Is the primary backend unavailable (network, VPN, allocation expired)?
   → Fall over to next-best backend per the table above. Document the
      fallback. Don't wait passively for primary if work can proceed.

Code availability by backend (status 2026-07-04)

Code	LOCAL	Vast.ai	Alpine
LAMMPS	✅ $LMP (~/builds/lammps/build/lmp, verified)	✅ image/build per vast-cloud skill	✅ modules
QE (pw.x)	✅ working — QE 7.5 rebuilt 2026-07-03 (~/builds/qe/{cpu,gpu}/bin; CPU-MPI + GPU-serial); see quantum-espresso skill banner	✅ build-from-source ("QE on VAST" section)	✅ modules
MLIP stack	✅ science-tools env (installed 2026-07-04; check --verify)	✅ GPU images	⚠ per-env

Verify liveness with python -m pytest caliber/scoring -q (and your compute backends) before routing a job locally; this table records status as of its date, the probe records truth.

If none of the above fits, stop and ask the user — that's a signal the job has unusual characteristics worth a human-in-the-loop discussion.

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The universal iteration loop

Every backend, every job size, follows this loop. The partition names change; the structure doesn't.

┌─ STAGE 0  Local sanity                 (< 5 min,  free)
│           dry-run, file manifest, syntax lint
└─ ↓ if clean
   ┌─ STAGE 1  Smoke on cheapest GPU     (~20 min,  ≈ free)
   │           5–10 ps run, real physics, real GPU
   │           Pass criteria: exit 0, finite energies, restart written,
   │           throughput in expected ballpark
   └─ ↓ if pass
      ┌─ STAGE 2  Single-system production  (hours)
      │           Real run, smallest realistic input
      │           Catches drift, density, long-time bugs
      └─ ↓ if pass
         ┌─ STAGE 3  Fan-out / production    (full campaign)
         │           Parallel jobs, real compute, real cost

   ↑ if any stage fails: don't escalate to a bigger partition.
     Drop *back down* to the smoke partition, fix, re-smoke, then continue.

The big partition is read-only for validated configs. Debugging substrate is the smoke partition.

What a "smoke test" actually is

Same config as production, but numsteps (or max_iter, or nsteps, etc.) reduced so the job completes in 10–30 minutes. Same physics: same timestep, same thermostat, same force field, same parallelism settings, same output frequency. Only difference is the run length.

If smoke passes, the only untested behaviors are long-time ones (drift, slow equilibration, rare events). The bug classes filtered by a smoke test:

• File / parameter parsing errors
• Initial-geometry clashes (NaN energies in step 1–10)
• Output writing failures
• GPU memory issues
• Throughput in wrong ballpark (signals broken parallelism or missed flag)
• Restart file write failures

That's ~95% of failure modes for ~20 minutes of testing-partition time.

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Submission hygiene — universal

Always

• Dry-run before push. Whatever local lint or --dry-run flag the deploy tooling has, run it.
• Check the queue first. squeue -u <me> before submitting; never stack a duplicate job.
• Notify on completion. --mail-type=END,FAIL on SLURM; equivalent on other backends. Avoid polling.
• Log job IDs at submit time. Drop into a tracking doc (project-level STATUS.md, playbook, or stage-status table). Don't rely on memory.
• Use job arrays for fan-out. --array=1-N%C caps concurrency at C. Friendly to shared queues.
• Chain stages with dependencies. --dependency=afterok:$JOBID over manual orchestration.
• Restart-friendly checkpointing. For long jobs, write restart files often enough that a walltime hit costs ≤ 1 hr of redo.

Never

• ❌ Submit a production job without smoke first. The whole framework collapses.
• ❌ Submit while a sibling job for the same target is queued or running.
• ❌ Keep submitting after 3 consecutive same-error failures. Stop, ask the user.
• ❌ Hand-edit files on a remote backend. Fixes belong in the project repo, redeployed via the deploy tooling.
• ❌ scancel (or equivalent) without reading the log first. Even failed jobs have data.
• ❌ Poll long jobs in tight loops. Use mail-type notifications + scheduled wakeups, never while true; do squeue; sleep 10; done.
• ❌ Escalate "the queue was slow" → "use long QoS." Slow queue is a load signal, not a config bug.
• ❌ Run multiple smokes in parallel hoping one will work. Fix the first failure first.

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Failure → debug protocol

When any stage fails, walk this exact sequence. Don't skip steps.

1. Pull the log. Most recent .out and .err (or backend equivalent), tail -200.
2. Diagnose locally. Read the last error. Cross-reference against the project's "common failure modes" table (every project should have one — if it doesn't, add it). If the symptom is new, document it after diagnosing.
3. Reproduce on the smoke partition if at all possible. The smoke partition is the debugging substrate. Don't iterate against the production partition.
4. Fix the source in the repo. Edit the config / script / input locally, in the project's git tree. Hand-edits on a remote backend that don't survive a redeploy are tech debt.
5. Re-smoke. Stage 1 again. Then Stage 2. Then resume the campaign.
6. Append to a "lessons learned" log. One line: date, what failed, what fixed it. Future agents (and future-you) save real time.

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Waiting cadence

How long the job takes determines whether you wait, schedule, or detach.

Job class	Wall	Strategy
Smoke	~20 min	Wait in-conversation if no other work. Otherwise ScheduleWakeup ~1500 s.
Short production	1–4 hr	Submit, log JOBID, advance. Re-check on user prompt or notification.
Long production	4–24 hr	Fully detached. --mail-type=END,FAIL. Never poll.
Decorrelation / multi-day	1+ days	Detached. Periodic sacct (or backend equivalent) summaries; don't watch.

Never sleep && squeue busy-wait. Use the backend's notification channel + wakeup primitives.

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Multi-backend workflows

Some campaigns span backends — local prep + cloud GPU + HPC long-runs. The pattern:

Phase	Compute load	Default backend
Literature search, structure prep, FF acquisition	CPU, light	LOCAL
Structure relaxation, equilibration	GPU, < 1 hr	LOCAL GPU or short cloud
Equilibration, single-system NPT	GPU, 1–8 hr	HPC or cloud
Production trajectory (long)	GPU, 8–24 hr	HPC (free) or cloud (urgent)
Ensemble fan-out (many short)	GPU, embarrassingly parallel	HPC arrays + cloud overflow
Analysis, plotting, manuscript	CPU, light	LOCAL

Data handoffs are usually rsync (HPC ↔ local) or scp over the cloud instance's public IP. Plan handoffs explicitly — files that need to move between backends are first-class steps in the workflow, not afterthoughts.

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When to involve the user

Escalate (don't silently retry) on:

• Two consecutive smoke failures with the same error after a fix attempt.
• An unfamiliar bug not in the project's failure-modes catalog and you don't have high confidence in the fix.
• Compute cost about to exceed a previously agreed budget (cloud) or use > N% of a quarterly allocation (HPC).
• Any destructive action (canceling > 1 job, deleting remote data, restarting a campaign from scratch).
• A choice between two reasonable backends with materially different cost/latency profiles — the human gets to set the trade-off.

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Companion skills — composes with

This skill answers WHERE to run. Two siblings answer the other questions:

• compute-validation/SKILL.md — IS IT READY. Verification (reasoning, no compute) + smoke loop (cheap-compute measurement + extrapolation) before committing to production. Read this before any expensive submission.
• campaign-orchestration/SKILL.md — HOW TO MANAGE LONG EXECUTION. Stateless agents over per-campaign WORKFLOW.md files. Read this when a campaign has multiple stages over hours-to-days.

Read all three when driving a non-trivial compute campaign.

Backend-specific details

Each available backend has a page in backends/ with concrete partition/queue/instance details. Read the relevant one before picking specifics.

Backend	Page	Use for
CU Boulder Alpine HPC	backends/alpine.md	Production GPU work, free with CU allocation
ALCF Polaris	backends/polaris.md	A100 GPU HPC (PBS Pro), free with DOE allocation; high-throughput MD; readiness vehicle toward ALCC/INCITE
ALCF Crux	backends/crux.md	CPU HPC (dual EPYC Rome, 128 cores/node, PBS Pro), free with DOE allocation; large/parallel CPU MD, bulk core-hours
Vast.ai	backends/vast-ai.md	On-demand GPU, no queue, pay per hour
Local (WSL2 / native)	backends/local.md	Sub-hour CPU/GPU work, debugging, prep

To add a new backend, copy backends/TEMPLATE.md and fill in the partition/queue/instance facts. Adding a backend should not require any change to this SKILL.md — it's framework, the backend page is data.

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Project-level layering

This skill is the framework. Projects are encouraged to add their own thin specialization layer:

• Project AGENTS.md / CLAUDE.md: which backends are authorized, any group-specific overrides ("never call vastai directly, use CCM"), per-project budget caps.
• Project playbook (e.g., simulations/<campaign>/HPC_PLAYBOOK.md): the applied version of this skill for one specific campaign — concrete commands, the stage-status tracking table, the lessons-learned log, the "common failure modes" catalog for that project's physics.

The skill provides the standards and the decision framework. The project provides the application.

A canonical example of the project-level layer (slab Thrust 4 in the Pt-NEC LOHC project): ~/work/research/hydrogenation/simulations/surfaces/HPC_PLAYBOOK.md.

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Quick checklist before any compute submission

Use this as a self-check before you hit submit:

• Have I run the local dry-run / lint?
• Have I picked the backend via the decision tree?
• Have I checked the backend page for current partition/queue rules?
• If this is a new or modified config, have I smoke-tested it?
• If smoke passed, have I picked the right partition for production?
• Is --mail-type=END,FAIL (or equivalent) set?
• Have I checked squeue / equivalent for duplicates?
• Will my walltime + restart frequency survive a 24-hr cap?
• Have I logged the job ID into the project's tracking doc?
• Do I have a plan for what happens if it fails (which log to read, where the failure-modes catalog is)?

If any of those is "no" or "I don't know," fix that before submitting.