VASP interrupt when run MD simulation

Problems running VASP: crashes, internal errors, "wrong" results.

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gniding
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VASP interrupt when run MD simulation

#1 Post by gniding » Sat Aug 22, 2020 1:15 am

Dear Everyone,

When I run the MD simulation using VASP, there always interrupts at hundred MD steps. You can see the error as follows:
-------------------------------------------------------
Primary job terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
-------------------------------------------------------
Could anybody know any possible reasons to induce this issue, such as the incorrect installation of vasp or some problems in the supercomputer?

Thanks ALL

merzuk.kaltak
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Re: VASP interrupt when run MD simulation

#2 Post by merzuk.kaltak » Tue Aug 25, 2020 10:12 am

Please upload a full error report and read the forum posting guide lines

gniding
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Re: VASP interrupt when run MD simulation

#3 Post by gniding » Wed Aug 26, 2020 12:38 am

Dear Sir,

Due to the OUTCAR file is too large, I deleted the middle part of the simulation. Please kindly find the error report files in attached.

Thanks so much for your help.
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henrique_miranda
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Re: VASP interrupt when run MD simulation

#4 Post by henrique_miranda » Thu Oct 01, 2020 10:29 am

Hi, to reduce the size of your OUTCAR you can use the NWRITE variable:
wiki/index.php/NWRITE
For relatively long MD runs you might want to use NWRITE=0.

With the information you provide its hard to exactly pin-point where the issue might come from.
Here are a couple of hints:
1. the job might be killed by due to walltime limit. How long does the job run for?
2. the job is hitting some kind of memory limit.
Recently we've found a memory leak that occurs in MD runs when NWRITE>=1. This issue has been fixed in VASP6

Let me know if any of these points helps you.

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