VASP versus ABINIT for parallel calculations

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VASP 5.2 is being considered for parallel calculations due to issues with ABINIT, which is free but problematic for the user. The user is curious about the performance of VASP compared to ABINIT, particularly for large parallel jobs involving 100 to 1000 processors. A response highlights that while many processors can handle portions of calculations, communication between them can create bottlenecks, making such large setups challenging. The responder shares their experience, noting that they have only successfully used up to 8 processors for a system with 125 atoms. The discussion emphasizes the need to consider the efficiency of parallel processing in computational materials science.
olgranpappy
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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
 
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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.
 

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