AMBER Archive (2007)

Subject: Re: AMBER: LINMIN Failure vs Parallelization

From: Gustavo Seabra (gustavo.seabra_at_gmail.com)
Date: Thu Sep 13 2007 - 08:26:45 CDT

A couple of questions:

1. Have you applied all the bugfixes in all machines?
2. Do all installations pass all the tests?

Gustavo.

On 9/13/07, linfu <linfu3200_at_mail.sioc.ac.cn> wrote:
>
> >Dear all,
> >
> >I am using amber9 on Linux (RHEL4) and Mac (OSX).
> >Recently i minimized a protein, vth its substrates and ions bound to it, u
> >sing parallel version of amber9 on RHEL 4 with 2 processors and got an error
> >of LINMIN failure.
> in LINUX we also got the error.
> however, run smoothly in SGI300 until convergent.
> >After this error the minimization had stopped.
> >Then i transferred the same job on Mac with parallel version of sander
> >using 4 processors.
> >On Mac the minimization was smooth and finished without any LINMIN failures..
> >*What could be the possible cause for this?*
> >It might be regrding
> >the architecture of the two machines but i want to know how has this
> >been possible..
> >i mean considering the different machines and different results!!
> >Kindly shed some light on it....
> >
> >Thanks.
> >
>
>
>
>
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