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Is PLUMED driver parallelized? #1149

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lizhuzh opened this issue Oct 30, 2024 · 0 comments
Open

Is PLUMED driver parallelized? #1149

lizhuzh opened this issue Oct 30, 2024 · 0 comments

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@lizhuzh
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lizhuzh commented Oct 30, 2024

Hi PLUMED developers,

I am wondering whether PLUMED driver is parallelized. I am calculating RCT in a MetaD where 4 CVs are biased. I cannot calculate RCT on the fly during a MPI run since that will require a large amount of memory. Instead, I am calculating RCT after the simulation. What I found is that calculating RCT is very slow and the process only uses one core. In principle, calculating the summation in RCT could be done in a parallel manner. I am wondering whether I am compiling the code wrong or the RCT part of MetaD is not parallelized?

Thanks,
Lizhu

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