On Fri, Jan 25, 2019, Qinghua Liao wrote:
>
>I am having this memory problem for my DFTB3/MM simulations of some
>small systems, dipeptide, ACE-X-NME.
>
>The dipeptide is centered in a water sphere of a radius of 25 angstrom,
>and the simulations were run with
>Amber 18 (compiled using gcc 8.2 and OpenMPI 3.1.3)
>
We would need to have the input files needed to try to reproduce the
problem. If you are running in parallel, please see if it makes a
difference if you try a serial run.
..thx...dac
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Received on Mon Jan 28 2019 - 05:00:05 PST
