AMBER Archive (2004)

Subject: RE: AMBER: Increase lastrst in the &cntrl namelist

From: Sichun Yang (syang_at_physics.ucsd.edu)
Date: Wed Sep 01 2004 - 12:19:18 CDT

Just follow up, I found it seems that sander in amber8 doesn't like the
parm file since I am using the old format of prmtop.
What is the major difference between the 'old' and 'new' prmtop?

Thanks,
-Sichun

On Wed, 1 Sep 2004, Osman Gani wrote:

> Dear Dave & Sichum,
> Just to take a chance to be corrected if needed-
> I had the same problem and I increased "lastist" and "lastrst" untill SANDER stopped complaining. In my case, I creased it to:
> lastist = 2500000,
> lastrst = 10000000,
> My system was of 57000 atoms in periodic boundary MD in SANDER8.
>
> Regards,
> Osman
> -----Original Message-----
> From: owner-amber_at_scripps.edu [mailto:owner-amber_at_scripps.edu]On Behalf
> Of Sichun Yang
> Sent: 1. september 2004 08:29
> To: amber_at_scripps.edu
> Subject: Re: AMBER: Increase lastrst in the &cntrl namelist
>
>
>
> Dear David,
>
> Thank you for your response.
>
> I'm using Amber8 and sander is built with -DHAS_10_12.
>
> After I insert one line into the namelist like:
> &cntrl
> ....
> lastrst = 800000,
> /
>
> I have the error as follows:
> Exceeding lastrst in get_stack
> lastrst = 6504
> top_stk= 0
> isize = 22133
> request= 22133
> Increase lastrst in the &cntrl namelist
>
> I have the same error message without the "lastrst = 800000,"
>
> Thanks,
> -Sichun
>
> On Tue, 31 Aug 2004, David A. Case wrote:
>
> > On Tue, Aug 31, 2004, Sichun Yang wrote:
> > >
> > > I have the error message and then increase the namelist by inserting
> > > an extra line: lastrst = 2500000.
> > > However, I check the output and it seems sander didn't take this input.
> > > Any suggstion? Thanks,
> >
> > We need more information: what is the *exact* error message, both before
> > you added the extra line, and after you added it? What sort of calcualtion
> > are you running? Which version of amber?
> >
> > ...dac
> >
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