On Fri, Nov 11, 2022, Prithviraj Nandigrami via AMBER wrote:
>Thank you for the helpful information. Looking into the mdout files, it
>looks like the first step (minimization) does not run properly on the GPU
>and the error propagates downstream - the energy at successive steps of the
>minimization run remains the same. In contrast, on a CPU, the energy
>decreases during the course of the minimization.
The GPU uses fixed-point accumulation, which can overflow if there are bad
initial forces. It is not all that uncommon for users to have to carry out
a short minimization on the CPU prior to using the GPU.
....dac
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Received on Sat Nov 12 2022 - 07:30:03 PST
