Feat: add natom upper limit for binary search

[anyangml]

This is a follow-up update for #264 , and we find a default value of 850 is more suitable for V100.

[codecov]

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 65.99%. Comparing base (c7e4b9c) to head (c231a3c).
Report is 3 commits behind head on main.

Additional details and impacted files

@@           Coverage Diff           @@
##             main     #268   +/-   ##
=======================================
  Coverage   65.99%   65.99%           
=======================================
  Files          35       35           
  Lines        1538     1538           
  Branches      182      182           
=======================================
  Hits         1015     1015           
  Misses        485      485           
  Partials       38       38           

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