Minimization requires that neigh_modify setting as defined

Hello All,

I am trying to run a molecular mechancis simulation. I want to minimize over a loop say for 12000 times.
My doubt is if minimize uses “delay = 0, every = 1, check = yes” does that mean minimize checks for
neighbor list for every iteration? Can we modify it to check for neighbors say for every N steps?

This is of course to minimize the neighbor list building time.


I now see that “neighbor command” controls the neighbor build list frequency.

I am trying to simulate pulling of CNTs using molecular mechanics. I am displacing some atoms
and then minimizing the structure, this happens around 12000 times.

Can any of you, experienced in the art of Molecular dynamics suggest me any tips to speed up the
minimization process other than the change in min style?

The same process of pulling takes much lower (around 20 times) using dynamics, Is it normal that
minimization takes longer times?


One interation of the minimization costs about
the same as a timestep of dynamics. What mainly
controls the iteration count is the tolerance you
choose for the minimize command. Reduce the
tolerance and it will tun faster.