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Adding more details on how we computed the min cpus #972

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Adding more details on how we computed the min cpus #972

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Adding more details on how we computed the min cpus
mikibonacci Dec 15, 2024
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[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Dec 15, 2024
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18 changes: 16 additions & 2 deletions src/aiidalab_qe/app/submission/global_settings/model.py
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Original file line number Diff line number Diff line change
Expand Up @@ -257,12 +257,22 @@ def _estimate_min_cpus(
`num_cpus0` : `int`, optional
Reference number of CPUs. Default is 4.
`t0` : `float`, optional
Reference time. Default is 129.6.
Reference time of a single scf_cycle. Default is 129.6.
`tmax` : `float`, optional
Maximum time limit. Default is 12 hours.
`scf_cycles` : `int`, optional
Reference number of SCF cycles in a relaxation. Default is 5.

The default values n0, v0, num_cpus0, t0 and scf_cycles are taken from the simulation of SiO2 bulk
example structure present in the app, following a moderate protocol. We then used the formula

num_cpus = num_cpus0 * (n/n0)^3 * (v/v0)^(3/2) * (scf_cycles * t0)/tmax

assuming that the number of CPUs scales with the number of atoms as power of 3, the volume of the system as power of 3/2,
the number of SCF cycles and the time of a single SCF cycle. The power dependence was then adjusted to match the
other reference calculations done on bulk SiO2, Silicon and Gold, using different number of cpus.
NOTE: this is a very rough estimate and should be used as a guideline only.

Returns
-------
`int`
Expand All @@ -272,6 +282,10 @@ def _estimate_min_cpus(

return int(
np.ceil(
scf_cycles * num_cpus0 * (n / n0) ** 3 * (v / v0) ** 1.5 * t0 / tmax
num_cpus0
* (n / n0) ** 3
* (v / v0) ** (3 / 2)
* (scf_cycles * t0)
/ tmax
)
)
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