QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Inaoton on August 9, 2017, 09:01

Title: Calculation using Plane wave method(beta version)
Post by: Inaoton on August 9, 2017, 09:01

 
    I start a calculation using plane wave method as in ATK 2017.0 version .  The script was running for a while  but suddenly the GUI interface-VNL crashes completely. Is it related to some sort of software problem or some memory requirement in RAM?

Title: Re: Calculation using Plane wave method(beta version)
Post by: Jess Wellendorff on August 9, 2017, 09:14

We would need to see the script to be sure, but most likely a memory problem.

Title: Re: Calculation using Plane wave method(beta version)
Post by: Inaoton on August 9, 2017, 11:30

The script is attached
Thank you

Title: Re: Calculation using Plane wave method(beta version)
Post by: Jess Wellendorff on August 9, 2017, 13:56

The calculation takes at leas 4.8 GB per process. If you run it in parallel, the RAM usage increases correspondingly. I suggest running your PW calculation on a supercomputing cluster, with maximum MPI parallelization over k-points.

Title: Re: Calculation using Plane wave method(beta version)
Post by: Anders Blom on August 15, 2017, 05:40

Moreover I suggest you wait a little bit to run serious plane-wave calculations in ATK - the upcoming 2018 release already provides performance and memory improvements which make the code competitive with other codes out there, however the 2017 edition is slow and not feature-complete (no noncollinear spin for instance).