AMBER Archive (2004)

Subject: Re: AMBER: mdinfo on amber6

From: Tomas Linhart (linht0am_at_karlov.mff.cuni.cz)
Date: Mon Oct 04 2004 - 02:49:29 CDT

See the code (dynlib.f in Amber 5, probably the same in 6). NSTEP variable is printed in format I6, so values like 1 000 000 and greater are simply to big to fit in this format.

Tomas

On Mon, Oct 04, 2004 at 01:26:41PM +0800, Abd Ghani Bin Abd Aziz wrote:
>
> dear amber users,
>
> i want to ask, why when my simulation achieved 1 000 000 timestep the value
> (in mdinfo file) become ****** . can somebody help me to coorect this? i
> paste to you the mdinfo output.
>
> NSTEP =****** TIME(PS) = 3131.250 TEMP(K) = 299.52 PRESS = 25.22
> Etot = -78080.7341 EKtot = 21030.6944 EPtot = -99111.4285
> BOND = 1041.8529 ANGLE = 2951.9098 DIHED = 2114.2128
> 1-4 NB = 1305.9002 1-4 EEL = 18666.3708 VDWAALS = 9978.1559
> EELEC = -135169.8311 EHBOND = 0.0000 CONSTRAINT = 0.0000
> EKCMT = 8368.7903 VIRIAL = 8186.1552 VOLUME = 335389.5619
> Density = 1.0382
> Ewald error estimate: 0.1866E-04
>
>
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