can somebody tell me what should I insert in script to restart NEB calculations?
I’m using Siesta calculator. The problem is that I have only 168 hours for one example to calculate on HPC node. I need to find a way to restart(start from last positions) my calculations.
I’m using that kind of commands:
nimg = 3
images = io.read(‘neb.traj’,index=str(-1*nimg-2)+‘:’)
but in MDMin optimizer fmax parameter stays the same (it looks like it starting all calculations from very begging).