AMBER Archive (2009)

Subject: Re: [AMBER] Error with calculation of the potential energy

From: Carlos Simmerling (carlos.simmerling_at_gmail.com)
Date: Mon Apr 27 2009 - 06:08:47 CDT

please give more info- you said serial, parallel and pmemd, but only give 2
examples so we don't know where to look for the problem. also give the whole
section from the energy, not just the totals, so we can see which components
differ. finally, did all of the test cases pass?

On Mon, Apr 27, 2009 at 7:03 AM, Per Jr. Greisen <pgreisen_at_gmail.com> wrote:

> Hi all,
>
> I have compiled a serial, parallel, and pmemd of amber but I get some
> strange results when I try to run the test examples it seems that the
> potential energy is calculated wrongly in the different test cases
>
> < NSTEP = 1 TIME(PS) = 5420.002 TEMP(K) = 301.21
> PRESS = -5.8
> < Etot = -608.3990 EKtot = 1063.0604 EPtot =
> -1671.4594
> ---
> > NSTEP = 1 TIME(PS) = 5420.002 TEMP(K) = 301.03 PRESS =
> -961.1
> > Etot = 1257.0312 EKtot = 1062.3997 EPtot =
> 194.6315
> 93,95c93,95
>
> Any suggestions on how to fix this? Thanks in advance
>
> With kind regards
>
> Per
>
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