Author Topic: Restarting a stopped elastic constants' calculation  (Read 3708 times)

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Offline Inaoton

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Restarting a stopped elastic constants' calculation
« on: October 3, 2017, 15:07 »
Hi,
           I want to stop running a script  for elastic constants and rerun it afterwards from the checkpoint. The elastic constants analysis block has optimizer in it. Will the script run and converge properly ? Will it give me accurate elastic constants? Since it contains an optimizer  will that not deter output?

Offline Inaoton

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Re: Restarting a stopped elastic constants' calculation
« Reply #1 on: October 4, 2017, 09:37 »
Sir
I was calculating elastic constants but it stopped.I have not saved the checkpoint file. Following https://docs.quantumwise.com/tutorials/restarting_calculations/restarting_calculations.html, I tried running again using the checkpoint  in the log file but now the calculation was done with enable symmetry = False but previously in the original script I had set enable symmetry = True.
How can i set the elastic calculation to continue running from where it stopped with enable symmetry = true?

Offline Jess Wellendorff

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Re: Restarting a stopped elastic constants' calculation
« Reply #2 on: October 5, 2017, 08:28 »
You cannot. The checkpoint file only contains the last converged calculation, not the ElasticConstants analysis object itself. You need a full run that does all of the ElasticConstants without the job getting stopped. I suggest you use "nlread" to read the bulk_configuration that was saved in script line 110, and then execute the remaing script lines in a job with sufficient computational resources and/or wall-time.

Offline Inaoton

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Re: Restarting a stopped elastic constants' calculation
« Reply #3 on: October 7, 2017, 07:49 »
In elastic constants calculation, is the optimizer always compulsory to give the accurate results??

Offline Petr Khomyakov

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Re: Restarting a stopped elastic constants' calculation
« Reply #4 on: October 7, 2017, 14:30 »
Yes, you need to do geometry optimization while calculating elastic constants.