Regarding gRASPA-fast version

[gokhanonderaksu]

Hello,

First of all, thanks for this simulation software, as it is gonna help me a lot for especially computationally demanding simulations.

I wanted to have a look at gRASPA and gRASPA-fast simulations. Comparing examples given in the packages released, only difference I saw is that "UseMaxStep yes" in the gRASPA-fast. I saw other parameters regarding Widom, and Gibbs, but since I am only interested in GCMC simulations, I didn't think they are related to.

So my questions are;
(i) Is there any other difference that I should be careful about?
(ii) If there is, should there be any other additional github packages that I need to compile for using gRASPA-fast?

Thanks for your response in advance!

[Zhaoli2042]

Hi,
Thanks for your interest. gRASPA-fast (available in the releases here) is slightly (about 20%) faster than gRASPA.

1. the "fast" one can only do single-component GCMC (not mixtures); it outputs only the total energies but not the decomposed energies (framework-framework, framework-adsorbate, adsorbate-adsorbate). The supported features are listed in the table in readme.
2. Compilation is almost the same; there should be a compilation file in the release; you just need to execute it. You need an NVHPC compiler

[gokhanonderaksu]

Thank you so much for your quick response! All the best!