AMBER Archive (2007)

Subject: Re: AMBER: problem with sander

From: Seth Lilavivat (sethl_at_gatech.edu)
Date: Fri Feb 09 2007 - 13:35:34 CST

Quoting "David A. Case" <case_at_scripps.edu>:

> On Fri, Feb 09, 2007, Seth Lilavivat wrote:
> >
> > One of the test cases fails. In /test/pheTI the out.p1.dif file looks like
> > this:
> >
> > 190c190
> > < Ewald error estimate: 0.5094E-16
> > ---
> > > Ewald error estimate: 0.0000
>
> This is an innocuous error; you can ignore it.
>
> ...dac
>
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--

In any case, when I run a minimization on one of my structures, sander crashes
and I get something that looks like this:
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image              PC                Routine            Line        Source
sander             000000000049ABAB  Unknown               Unknown  Unknown
sander             00000000004994B4  Unknown               Unknown  Unknown
sander             0000000000462C59  Unknown               Unknown  Unknown
sander             000000000045CA4F  Unknown               Unknown  Unknown
sander             0000000000434C7A  Unknown               Unknown  Unknown
sander             0000000000432173  Unknown               Unknown  Unknown
sander             00000000004033AA  Unknown               Unknown  Unknown
libc.so.6          000000393621C4BB  Unknown               Unknown  Unknown
sander             00000000004032EA  Unknown               Unknown  Unknown

I don't know if this is any help.

Thanks,
Seth

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