On Thu, Oct 10, 2024, Ryan Woltz via AMBER wrote:
>
>http://archive.ambermd.org/202106/0032.html
>
>I am getting this error during minimization:
>Program received signal SIGSEGV: Segmentation fault - invalid memory
>reference.
I don't have a solution per se, but try running minimization (with many
fewer steps, say 500 to 1000) with sander using ntmin=3.
The minimization code in pmemd is not very robust, and sander will do a much
better job. It will indeed be slower, but most systems don't require a lot
of minimization steps prior to MD.
>While I'm here I also do have an issue with a single channel simulation
>that seems to be relatable...
I don't have any ideas here. The error is indeed related to CUDA.
...dac
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Received on Sat Oct 12 2024 - 07:30:02 PDT
