search

TheochemUI / eOn

eOn v3 and beyond
https://theochemui.github.io/eOn/
BSD 3-Clause "New" or "Revised" License
2 stars 2 forks source link

New results #28

Open HaoZeke opened 2 years ago

HaoZeke commented 2 years ago

Parameter Scan

This is for Oxadiazole from 1ab2b63d3eef847aa802a2d7abc17c2cad482e09 via genSys.rb

Speeds

image

rg "(real\s)" | sed 's/Hybrid B3LYP/Hybrid_B3LYP/' | sort -k2 -n |  egrep "(-)?[0-9]*\.[0-9]*\s"

Saddle point PE

image

 rg "(potential_energy_saddle)" | sed "s/rid B/rid_B/" | sed "s/ /_/" | sed "s/:/ /" | sed "s/_p/ p/" | sort -k2n | egrep "(-)?[0-9]*\.[0-9]*\s"

Reactant PE

image

 rg "(potential_energy_reactant)" | sed "s/rid B/rid_B/" | sed "s/ /_/" | sed "s/:/ /" | sed "s/_p/ p/" | sort -k2n | egrep "(-)?[0-9]*\.[0-9]*\s"

Final Eigenvalue

image

 rg "(final_eigenvalue)" | sed "s/rid B/rid_B/" | sed "s/ /_/" | sed "s/:/ /" | sed "s/_f/ f/" | sort -k2n | egrep "(-)?[0-9]*\.[0-9]*\s"
HaoZeke commented 2 years ago

These are preliminaries on 31 runs, but there are 46 set up which will complete at some point...

The idea is to then take the fastest set and run the other two systems as well.

HaoZeke commented 2 years ago

Essentially these are post #24.

HaoZeke commented 2 years ago

image

HaoZeke commented 2 years ago

processResults.pdf This enumerates the results of the "scan".

HaoZeke commented 2 years ago

image AMS is faster on each call w.r.t AMS_IO

HaoZeke commented 2 years ago

https://github.com/TheochemUI/gpr_dimer/issues/68 has the system details

HaoZeke commented 2 years ago

sysdet_total_force_call sysdet_final_eigenvals

These contain the gist of the analysis.