How to run MD with Duterium
Posted: 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.
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.