Question on input files/tags, interpreting output, etc.
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hszhao.cn@gmail.com
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#1
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by hszhao.cn@gmail.com » Sat Jan 13, 2024 12:47 pm
Dear VASP Forum,
I am writing to seek some guidance regarding the issue I recently encountered while using the VASP.6.4.2 for a calculation given in the attachment. I am experiencing significant time consumption issues related to this calculation, and I would like to know whether this is reasonable in this case.
This task has been done using 12 cores on my X10DAi server with two E5-2699V4 processors running Linux, and upon completion of the task, the time performance is as follows:
Code: Select all
$ tail -15 OUTCAR
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 29973.172
User time (sec): 29316.019
System time (sec): 657.152
Elapsed time (sec): 29983.274
Maximum memory used (kb): 587732.
Average memory used (kb): N/A
Minor page faults: 32556825
Major page faults: 617
Voluntary context switches: 1993
I truly appreciate your assistance and hope to find some possible solutions or suggestions so that I can optimize for efficiency as much as possible.
Kind regards,
Zhao
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hszhao.cn@gmail.com
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#2
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by hszhao.cn@gmail.com » Sat Jan 13, 2024 12:51 pm
I forgot to attach related input and output files, here it is.
Regards,
Zhao
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alex
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#3
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by alex » Mon Jan 15, 2024 8:10 am
Hi Zhao,
you may consider a couple of things:
- you are doing a semiconductor or insulator, hence is a tight k-mesh necessary (or maybe just for the final iteration in an extra simulation for some kind of sanity check)?
- you are doing many structure optimisation steps: hard to compare to anything! The single steps look OK.
- Gamma centering is good. Sometimes uneven numbers are even better.
- with a small machine like yours it's always good to save a bit here and there (if you respect the physics).
Best regards,
alex