QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: meetmyth on March 4, 2015, 04:01

Title: geometry optimization taking too much time?
Post by: meetmyth on March 4, 2015, 04:01

Sir, Im running geometry optimization of  MoS2(5x5) with k sampling 5x5x3 in intel  i3, 3220, 3.30GHz system. started on 25-Feb and still running (4-Feb), is it ok?

Title: Re: geometry optimization taking too much time?
Post by: Umberto Martinez on March 4, 2015, 08:31

Probably not.
In your output/log file you can read how many force steps have been done done and how the forces are converging.
Also, you can open in the viewer the trajectory file if you set the trajectory file name.
All of this will give you a good idea of what is going on.