How to run MD with Duterium

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


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ark245
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How to run MD with Duterium

#1 Post by ark245 » Tue Jan 25, 2022 6:54 pm

Hi vasp-users,
We are trying to run molecular dynamics with deuterium instead of 1H. We do this by changing the POMASS in the POTCAR. We find that our MD runs with POMASS=2 run a lot slower than the ones with the normal H POTCAR. Our diff shows only that only the POMASS is different between the two runs. We do not supply POMASS tags in the INCAR.
Are we missing something?
For example - It takes 7 sec cpu time for H and 1600s for D. The attachment is a vimdiff for a similar example.

Thanks!

Ps. Are there more details about how to run calculations for different isotopes online? We did not find anything.
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alexey.tal
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Re: How to run MD with Duterium

#2 Post by alexey.tal » Wed Jan 26, 2022 2:08 pm

Hi,

Please provide all the files according to the forum guildelines.

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