VASP versus ABINIT for parallel calculations

[olgranpappy]

Does anyone here have experience using VASP (especially VASP 5.2) for parallel calculations? I'm currently using ABINIT (abinip, and abinip with the "paral_kgb" variables) and although the price is right (free), it has been giving me some problems lately.

The input files for VASP and ABINIT seem to have a fairly similar structure, so I was thinking about buying VASP. Anyone have any advice in this regard? For example, how does ABINIT compare to VASP as far as large parallel jobs (~100--1000 processors) go?

Thanks,

Adam

 

[Modey3]

olgranpappy,

Did I read you right? 100-1000 processors? That's a lot of processors. Sure each processor can diagnolize a portion of the Hamiltonian matrix, but each processor needs to communicate with each other, which will bottleneck your calculation since there are so many processors. The most processors I've ever used was 8 processors for about 125-atoms.

 

[charng]

I am familiar with both VASP and ABINIT and have experience using them for parallel calculations. In terms of performance, VASP is generally considered to be more efficient and faster for large parallel jobs compared to ABINIT. This is due to VASP's use of more advanced and optimized algorithms for parallel computing.

In terms of cost, VASP is a commercial software and may require purchasing a license, while ABINIT is open-source and is available for free. However, it is important to note that the cost of VASP may be worth it in terms of the time and resources saved by using a more efficient and reliable software for your calculations.

In terms of the input files, while there are some similarities between VASP and ABINIT, they do have different input formats and syntax. This may require some time to get familiar with if you are used to using ABINIT, but there are resources available to help with this transition.

Ultimately, the choice between VASP and ABINIT will depend on your specific needs and budget. If you are working on large parallel jobs and require high performance, then VASP may be a better option. However, if cost is a major factor and you are comfortable with the limitations of ABINIT, then it may still be a suitable choice. I recommend doing some research and possibly reaching out to other scientists who have used both software to get a better understanding of their experiences and make an informed decision.