I am sure that I set the following command:

“minimize 0 0 1000 1000”

and expect the calculation to run 1000 iterations.

But the calculation always finishes at 98 iteration and give me following information:

Step Temp E_pair E_mol TotEng Press

0 0 -14267.84 0 -14267.84 -313.70063

98 0 -14272.262 0 -14272.262 0.0017080182

Loop time of 106.375 on 1 procs for 98 steps with 3265 atoms

Minimization stats:

Stopping criterion = max force evaluations

Energy initial, next-to-last, final =

-14267.8395154 -14272.2617366 -14272.2617367

Force two-norm initial, final = 9.79841 0.000622057

Force max component initial, final = 0.344329 2.58589e-05

Final line search alpha, max atom move = 0.100534 2.59968e-06

Iterations, force evaluations = 98 1001

How so?

2008/10/27 Jarvis Chong <[email protected]...>:

I am sure that I set the following command:

"minimize 0 0 1000 1000"

and expect the calculation to run 1000 iterations.

But the calculation always finishes at 98 iteration and give me following

information:

Step Temp E_pair E_mol TotEng Press

0 0 -14267.84 0 -14267.84 -313.70063

98 0 -14272.262 0 -14272.262 0.0017080182

Loop time of 106.375 on 1 procs for 98 steps with 3265 atoms

Minimization stats:

Stopping criterion = max force evaluations

Energy initial, next-to-last, final =

-14267.8395154 -14272.2617366 -14272.2617367

Force two-norm initial, final = 9.79841 0.000622057

Force max component initial, final = 0.344329 2.58589e-05

Final line search alpha, max atom move = 0.100534 2.59968e-06

Iterations, force evaluations = 98 1001

How so?

Jarvis:

The minimize command

minimize A B C D

will terminate if either the maximum number of iterations (C) or the

maximum number of force evaluations (D) has been exceeded.

In this case, if you look at your output, you'll see that LAMMPS has

performed 1001 force evaluations, which is more than the 1000 you

called for in the script. That's why it stops after 98 iterations. (It

even tells you "stopping criterion = max force evaluations"!)

If you want to run longer, you have to increase D to compensate.

--AEI