Date: Mon, 15 Apr 2024 18:25:10 +0300
On 29/03/2024 17:09, Adrian Roitberg via AMBER wrote:
> Hi Charo
> Could you share prmtop/input/rst/submission script so I can try it locally ?
> Thanks
Dear all,
are there any news concerning this? Adrian kindly offered to check the simulation on his own system, and found very similar results to mine (attached). At this point, we can say that this bug is
reproducible, but its origin still seems to elude us. Frankly, I feel that PMEMD producing this weird behaviour is a bit unsettling, even if it only applies to CPU runs. Is there anyone who would be
willing to help me have a look at it, or maybe have a look themselves (with or without my help)? Who maintains PMEMD?
Cheers,
Charo
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