[gmx-developers] Wrong Free Energy on GPU

[Berk Hess]

Hi,

I think this is the same issue as:
https://gitlab.com/gromacs/gromacs/-/issues/4616

A fix has been merged to the release-2022 branch and will be part of the 
2022.4 release.

Cheersm

Berk


On 2022-10-14 7:12 , Igor Leontyev wrote:
>
> Dear gmx developers,
>
>
> Simulation of the Relative Free Energy on GPUs (using gmx 2020-2022.3) 
> gives dramatically different results between BAR and TI (Thermodynamic 
> Integration) methods. The problem is observed in all tested mutations 
> even in the simplest 1-atom mutation of Acetone->Acetamide in Water 
> with PME:
>
>
> GPU results: BAR -173.70 +/- 0.12 TI -181.7074 +/- 0.1501
>
> cpu results: BAR -181.42 +/- 0.10 TI -181.5248 +/- 0.1512
>
>
> As you can see the BAR results disagree between GPU and cpu 
> computations while TI results are in the perfect agreement.
>
>
> Sincerely,
> Igor Leontyev
>
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