vasp minimization run exits without printing a useful error

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jpg
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vasp minimization run exits without printing a useful error

#1 Post by jpg » Tue Nov 14, 2023 7:52 pm

A user at the San Diego Supercomputer Center originally tried this run on vasp 5.4.4 , and it failed without giving any useful errors.

I tried it with vasp 6.4.2 and got the same result (please see the attached tar file)

Thanks,

Jerry
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henrique_miranda
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Re: vasp minimization run exits without printing a useful error

#2 Post by henrique_miranda » Wed Nov 15, 2023 6:08 am

This calculation is very memory-demanding: 128 ions, hartree-fock, and 99 k-points.
I think some memory allocation failed and then the code crashed with a segmentation fault.

I would suggest that the user tries to run fewer k-points at once or use the KPOINTS_OPT feature of vasp.6:
https://www.vasp.at/wiki/index.php/Band ... unctionals

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