AIMD Calculations terminate after a short time

questions related to VASP with GPU support (vasp.5.4.1, version released in Feb 2016)

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fabien_tran1
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Re: AIMD Calculations terminate after a short time

#16 Post by fabien_tran1 » Wed Oct 26, 2022 8:22 pm

Hi,

The output of nvidia-smi shows that about 2GB per GPU is used, which was the same for me.

At this point it is difficult to investigate further since I can not reproduce your problem. Nevertheless, a suggestion would be to use a more recent version of the nvidia compiler. You use 21.9, while in our case it is 22.2. Maybe you could ask the technician to upgrade to 22.2.

xiliang_lian
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Re: AIMD Calculations terminate after a short time

#17 Post by xiliang_lian » Thu Oct 27, 2022 12:16 pm

Hello,

Thanks a lot for the suggestion. I will ask our technician to see whether it improves the situation and I will update this post if it works.

By the way, I think there is a very similar issue in the forum(forum/viewtopic.php?f=3&t=18493) and the problem was not resolved. Therefore, probably it is not a rare issue. In that case, it seems, on your side, you also couldn't reproduce the issue.

Thank you again for all the help in the past few days. I really appreciate your kind help.

Best,
Xiliang

henrique_miranda
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Re: AIMD Calculations terminate after a short time

#18 Post by henrique_miranda » Wed Nov 23, 2022 11:17 am

More users are reporting a similar issue:
https://www.vasp.at/forum/viewtopic.php?f=3&t=18493 (that you pointed out in the previous post)
https://www.vasp.at/forum/viewtopic.php?f=4&t=18736
https://www.vasp.at/forum/viewtopic.php?f=3&t=18739

We believe these issues might have to do with a memory leak when compiling VASP with OpenMP support using the NV compiler (see recently added entry in https://www.vasp.at/wiki/index.php/Known_issues).
Maybe you can try compiling the code without OpenMP and check if the issue persists.

xiliang_lian
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Re: AIMD Calculations terminate after a short time

#19 Post by xiliang_lian » Wed Nov 23, 2022 12:13 pm

Thanks a lot for the suggestion. We will have a look at this later.

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