Dear All,
I am minimizing the energy of a nanowire using minimize “command”.
I ran simulations in Linux machine and Mac. I am getting different force and energy values at the end of the run. The stopping criterion is also different for the two machines
here are the different results
In both machines, I used the same tolerance values
minimize 1e-14 1e-16 10000000000 10000000000000000
Linux
Minimization stats:
Stopping criterion = linesearch alpha is zero
Energy initial, next-to-last, final =
-48779.708133 -49541.5982041 -49541.5982041
Force two-norm initial, final = 82.8119 0.00671866
Force max component initial, final = 1.61637 0.000683582
Final line search alpha, max atom move = 0.000244141 1.6689e-07
Iterations, force evaluations = 2195 4371
Mac
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-48779.708133 -49544.6353335 -49544.6353335
Force two-norm initial, final = 82.8119 0.000229873
Force max component initial, final = 1.61637 7.12061e-05
Final line search alpha, max atom move = 1 7.12061e-05
Iterations, force evaluations = 5057 10113
Moreover, If I use the below tolerance values
minimize 0 0 10000000000 10000000000000000
Linux gives
Minimization stats:
Stopping criterion = linesearch alpha is zero
Energy initial, next-to-last, final =
-48779.708133 -49541.5982041 -49541.5982041
Force two-norm initial, final = 82.8119 0.00671866
Force max component initial, final = 1.61637 0.000683582
Final line search alpha, max atom move = 0.000244141 1.6689e-07
Iterations, force evaluations = 2195 4371
Mac
Minimization does not stop. probably it stops after reaching specified no. of iterations, which is very large in this case.
Could anyone help me
Thanks
Sivashankar