AMBER Archive (2002)

Subject: Re: Floating Invalid

From: jim caldwell (caldwell_at_heimdal.compchem.ucsf.edu)
Date: Tue Jun 11 2002 - 09:43:49 CDT

This is not a Compaq problem, we run the code all the time
on Alpha ev6 and ev67 machines without a problem. I suspect
that your system is not setup properly (really bad initial contacts).
Run 1 cycle of either Min or Md and check the energy. If it is
very high, check the initial structure.

jim

On Tue, 11 Jun 2002, lifang xu wrote:

> Dear Amber's users:
>
> I am running Sander on Compaq Alpha EV6 with Linux platform.
>
> In some initial runs, they are terminated with " Floating Invalid".
>
> The binary is compiled from source using FORTRAN compiler 'fort'.
>
> We thus recompiled the binary using an extra option -fpe3 to the compiler. This time the problems run until end. But with many quantities output by NaN and the final result is meaningless.
>
> I would appreciate it very much if any of you could tell me how to avoid or solve this " Floating" problem?
>
> Regards, Lifang Xu
>
>

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