NPAR and NSIM

Queries about input and output files, running specific calculations, etc.


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vasp_user
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NPAR and NSIM

#1 Post by vasp_user » Sun Apr 01, 2012 7:47 am

I just started a new project where I am using Ti, and/or Si, and O in a large supercell. I'm running molecular dynamics with on the order of 100 atoms in my supercell using the above atoms. I have been working a lot on this for the past week and the runs keep crashing. I have done molculare dynamics the Mg and H over the years and never had this problem. I'm getting segmentation faults... not even the first electronic step will go at times... at other times it runs for a while and then crashes. I have figured out that I need to be sure not to let the atoms get too hot with too big of a time step... put the runs still crash. I am fairly sure that I'm missing something about how to pick nodes/cores/NPAR/NSIM. Any wisdon? Should I be considering how much RAM I need on each node? Most importantly: on the VASP manual page from NPAR it suggests testing different NPAR values if you are doing MD. But I could use some wisdom so I know what set of NPAR's would be smart to test.... and what NSIM/node/core combination goes with each "NPAR test". Any help would be much appreciated. If I'm not making sense or you need more infor don't hesitate to let me know and I will work more on my question. Thanks!!!
Last edited by vasp_user on Sun Apr 01, 2012 7:47 am, edited 1 time in total.

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Re: NPAR and NSIM

#2 Post by support_vasp » Thu Sep 12, 2024 8:12 am

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

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