Hi,
On Wed, May 22, 2024 at 7:31 AM Priyasha Majee via AMBER
<amber.ambermd.org> wrote:
>
> Alternatively you can run with the CPU code until the density has
> converged
> and then switch back to the GPU code.
Have you tried this? It's generally good advice, and will probably
give you more feedback on what may be going wrong. Try a short CPU run
(100-1000 steps) printing the energy every step.
-Dan
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Received on Wed May 22 2024 - 07:00:02 PDT
