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Update run time limit based on DMRG and SHCI #170

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@jtcantin jtcantin commented Jan 26, 2025

To address issue #50 "validate run time limit for all problem instances/tasks"

All files pass json validation.

Run times updated based on the following:

Coarse set:

  • Cr dimer: 24 hrs (significantly based on source paper calculation times)
  • Benzene: 24 hrs (significantly based on source paper calculation times)
  • Ozone: 24 hrs (significantly based on source paper calculation times)
  • Hubbard instances: 2 hrs (these run rather fast for both SHCI and DMRG)
  • Mn mono: see catalysts below

Small molecules and transition metals:

  • With reference energy: larger of DMRG and SHCI runtimes
  • Without reference energy: 16 hrs (longest DMRG or SHCI time spent on one of these so far)

Catalysts:

  • With reference energy: larger of DMRG and SHCI runtimes
  • Without reference energy: 24 hrs

Planted solutions: same as source Hamiltonian

Note: The runtime is not allowed to be less than two hours and all times are rounded up to the nearest hour.

@jp7745 @bellonzi @0tt3r: What are your thoughts on this?

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Note: The runtime is not allowed to be less than two hours and all times are rounded up to the nearest hour.

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0tt3r commented Jan 27, 2025

I think having everything be consistently one number - 24 hours - seems more reasonable to me.

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Having one number for everything was my initial thought as well.
My concern with that, though, would be the smaller systems (such those with 6 to 12 orbitals). For example, would it make sense to have CO2, defined in a six orbital basis, have a runtime limit of 24hrs?

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jp7745 commented Jan 27, 2025

I think the run time limit should basically be set as what can be achieved in about (state_of_the_art)*(1+margin) ... and probably rounded to some multiple of 12 hours.

I think some systems are large and a practitioner would reasonably wait more than 24 hours and some systems are small and a practitioner would NOT wait more than 24 hours.

@jp7745 jp7745 marked this pull request as draft January 29, 2025 15:35
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jp7745 commented Jan 29, 2025

I converted this PR to "DRAFT" to stabilize results through the upcoming presentations. We will revisit this later next week. Thanks all.

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