AMBER Archive (2008)

Subject: Re: AMBER: Discontinuous Constant pH Restarts

From: David A. Case (case_at_scripps.edu)
Date: Wed May 07 2008 - 16:34:23 CDT

On Wed, May 07, 2008, Neil Bruce wrote:
>
> I've since tried a few tests and found that this problem only occurs
> when executing Sander in parallel, the serial code restarts as expected.
>
> I've run tests on three computers and found the same behaviour (one
> Linux/x86_64/ifort 9/mpich2, one Linux/ia64/ifort 9/bullmpi and
> another that I don't have the details of at the moment but can get if
> it helps). On the two computers I've given details for, the cnstph
> test runs without error. 'Standard' GB simulations also restart
> properly.
>
> Could this be a compilation error?

Looks/tastes/sounds like a bug to me. I've entered this into bugzilla, and we
will try to see if we can figure out what is happening. (Maybe something in
the cpin file is not being correctly broadcast to all nodes...; or something
along those lines.)

Thanks for the report....dac

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