QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Subhban15 on November 21, 2015, 08:28

Title: Restarting a geometry optimization
Post by: Subhban15 on November 21, 2015, 08:28

I was trying to OptimizeGeometry of a device when my system turned off due to power outage. I have the checkpoint file and the original python script of the simulation that I was trying to run.

So since the steps in the Script generator were Configuration, New Calculator and OptimizeGeometry,

1.  should I force start the calculation with the help of only the following script

configuration = nlread("checkpointfile.nc")[0]
configuration.setCalculator(configuration.calculator(), initial_state=configuration)
configuration.update(force_restart=True)
nlsave("file.nc",configuration)

or

2. will I have to restart from the original script and make the following changes in it
device_configuration = nlread("checkpointfile.nc")[0]
device_configuration.update(force_restart=True)

or

3. should I start the script from a scratch?

The tutorial doesn't contain much info for Restarting Geometry Optimization.

It will be a great help if anyone could provide steps in detail.

Thanks!!!  :)  :)  :)

Title: Re: Restarting a geometry optimization
Post by: Umberto Martinez on November 24, 2015, 10:37

For a geoemtry optimization is always very convenient (99% of the times) to specify the trajectory_filename parameter as described in the reference manual:
http://www.quantumwise.com/documents/manuals/latest/ReferenceManual/index.html/ref.optimizegeometry.html

In this way, you can restart from the last geometry step by reading the last configuration with something like:

Code

trajectory=nlread("filename.nc", Trjaectory)[-1]
last_configuration=trajectory.lastImage()

did you specified this file?

by the way, we are working on a new tutorial about geometry optimization right now, we will be sure to include more info about the restarting issue.

Title: Re: Restarting a geometry optimization
Post by: Subhban15 on November 24, 2015, 21:45

Thank you Umberto Martinez! :)

I had only the chechpointfile because I didn't choose to save the trajectory while making the script.

Anyway, I will do it from next time.

And, yes a little more info on in the tutorial will be great! :)

Thanks again!