See how far every calculation has got.

Twenty codes

It knows what you are running — and what kind of run it is.

A job is recognised by what is in its folder: the file names, and the first lines of the files that could be an input or an output. Nothing to configure per job, and a folder nothing recognises still gets its run time, its output and its files.

• 5 Solid-state & periodic DFT
• 8 Molecular quantum chemistry
• 4 Classical molecular dynamics
• 3 Kinetic Monte Carlo

id: mycode
name: MyCode
family: molecular-qc
files:
  input:
    patterns: ['*.mc']
  output:
    beside: input
    suffixes: ['.out']
detect:
  listing:
    strong: ['*.mc']
reads:
  tail:
    file: output
    how: tail
    bytes: 6000
values:
  step:
    from: tail
    regex: 'STEP\s+(?P<v>\d+)'
    type: int
  limit:
    from: input
    regex: 'maxsteps\s*=\s*(?P<v>\d+)'
    type: int
progress:
  - done: step
    total: limit
    unit: step

One job, opened

Watch a relaxation settle, step by step.

Open a job and HiveBoard draws how it is converging and what the structure looks like at every step it has taken. This is the job from the top of the page, from its first ionic step to its last. Press play, or drag the slider.

pt111-co-relax

VASP Relax Completed Illustrative · demo data

#419122 · Ember · 36 CPUs · 1 node · ~/runs/pt111-co-relax

Relaxation converged after 29 ionic steps.

100%Converged

OverviewStructureFilesOutputSetup

System

Pt(111)-2×2 + CO atop

Calculation

Structure relaxation

Ionic steps

29 / 120

SCF iteration

8 / 60

Last energy

-84.2555 eV

Play from the start Ionic step

Step 29 of 29

Where each number comes from

1. Steps taken The lines that end an ionic step in OSZICAR, counted. “Up to 120” is NSW in the INCAR.
2. Time left The average time of the last five ionic steps, from the LOOP+ lines in OUTCAR, times the steps left to NSW. If the time limit comes first, it says so instead.
3. Last energy E0 of the latest ionic step, from OSZICAR.
4. Energy per ionic step E0 after every ionic step, from OSZICAR.
5. SCF convergence The change in energy at each electronic step of the latest cycle, from OSZICAR, on a log scale. The dashed line is EDIFF, from the INCAR.
6. The structure The geometry at each ionic step, from the job’s XDATCAR, CONTCAR or POSCAR.
7. How it is read Over SSH, in the job’s folder, a few lines at a time. Nothing on the cluster is written or changed.

• Files

  Browse the job’s folder, open a very large output a page at a time, and download a file, a selection or the whole folder as an archive.

• Output

  The end of the job’s output, refreshed while you watch it.

• Setup

  What the input asks for, in plain words. For a VASP job: functional, cutoff, smearing, tolerances, spin — read from the INCAR, not guessed.

Safety

It watches. Changing anything is your decision, per server.

These are research files and somebody’s allocation. HiveBoard is built so that looking can never cost you either.