[gmx-users] difficulty when I run mdrun

[Rahul Karyappa]

Dear Magnus,

    Thank you for your kind reply. When I ran mdrun by
taking 4 repeat units of the polymer in a box it runs successfully. But
when I take more that 10 repeat units it gives me the same problem. Can
you suggest me how I can proceed for this? Do I need to change the .mdp
file parameters if I increase the no. of repeat units?

Thanking you in advance.

Rahul Karyappa

NCL, India.

-- Original Message --
From: "Magnus Andersson" <magnus.andersson at chembio.chalmers.se>
To: "Discussion list for GROMACS users" <gmx-users at gromacs.org>
Date: Mon, 29 Aug 2005 10:45:13 +0200 (CEST)
Subject: Re: [gmx-users] difficulty when I run mdrun
Hi Rahul,
This happened to me once and after looking at the log file it was full of
error messages taking up space, ie not a good mdrun. So I checked the
error messages, corrected them and it was fine after that.
/Magnus Andersson
> Dear all,
>
>    When I run mdrun on a box containing a chain, surrouned by
> water molecules, I am facing one critical problem. When I start the
> simulation, the md.log file will get created. But after some time
> (20-30 minutes) the md.log file acquires all the space remained on the
> disk. It shows me md.log file size of 14.4 GB and still the simulation
> is not complete. What may be the problem? I am stuck. PLease help me
> out.
>
> Thanking you in advance.
>
>
> Rahul Karyappa
>
> NCL, India
>
>
>
>
>
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