Re: the maximum numbers of atoms in NAMD?

From: Axel Kohlmeyer (
Date: Wed Jan 27 2010 - 07:57:10 CST

On Wed, Jan 27, 2010 at 7:19 AM, uu zhu <> wrote:
> Hi all,
> Today, I try to investigate a system of about 92,000 atoms totally. However,
> it gives the information : "Segmentation fault".
> Does this problem come from the large number of atoms since the system of
> 1500 atoms computes well?

hard to say. without knowing where the segfault is coming from.

some machines have restricted limits for stack or heap memory.
you have to check that by yourself.

other than that, you'd have to produce a stack trace.

much larger systems are run routinely..


> Does anyone know something about that?
> Thanks.
> Best regards,
> --
> uu

Dr. Axel Kohlmeyer
Institute for Computational Molecular Science
College of Science and Technology
Temple University, Philadelphia PA, USA.

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