AMBER Archive (2004)

Subject: Re: AMBER: getting new box info

From: David A. Case (case_at_scripps.edu)
Date: Thu Oct 28 2004 - 09:39:07 CDT


On Thu, Oct 28, 2004, Vincent Bisetty wrote:

> I am experiencing problems with the restart of the MD simulation
> It seems like the box info is not being read?
>
> Here is the input file:
>
> equilibration at 300 K using PME
> "out16900a17000ps.out" 47 lines, 2772 characters <== is this really in
                                                        the output file?
> /
> &ewald
> skinnb = 1.0,
> /
>
>
>
> --------------------------------------------------------------------------------
> 1. RESOURCE USE:
> --------------------------------------------------------------------------------
>
> | Flags: SGIFFT MPI
> getting new box info from bottom of inpcrd <== this is a normal line
                                                     it does not indicate
                                                     a problem

>

You error may be something different than you think. The line about getting
box information is expected (you should see that in all of your simulations,
I think).

More investigation will probably be necessary to figure out what is happening.

...good luck...dac

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