AMBER Archive (2004)

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

From: Osman Gani (osman.gani_at_fagmed.uit.no)
Date: Wed Sep 01 2004 - 01:51:32 CDT

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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