AMBER Archive (2004)

Subject: Re: AMBER: LES question

From: Carlos Simmerling (carlos_at_csb.sunysb.edu)
Date: Wed Jan 28 2004 - 16:28:51 CST

if you redefined MAXINT and recompiled, does the new
output list the new MAXINT or the old one? If the old one,
are you sure you are using the new binary? are you sure
it was properly recompiled?

----- Original Message -----
From: "Lishan Yao" yaolisha_at_mail.msu.edu
To: <amber_at_scripps.edu>
Sent: Wednesday, January 28, 2004 5:17 PM
Subject: Re: AMBER: LES question

> Hi:
> Thanks for your response. Now I'm using sander.LES. But I get this new
> problem from the output. I changed MAXINT in sizes.h and recompiled it.
> But the output gives me the same complain.Do I need to change something
> else?
>
> Static Integer Memory requirement of: 8486978 exceeds MAXINT of
> 8000000
>
> Thanks.
> Lishan
>
> On Wed, 2004-01-28 at 14:03, Carlos Simmerling wrote:
> > ayou should be using sander.LES. if you are already
> > using that and still get the error, please send a copy of
> > your script that runs sander.
> > carlos
> >
> > ----- Original Message -----
> > From: "Lishan Yao" <yaolisha_at_mail.msu.edu>
> > To: <amber_at_scripps.edu>
> > Sent: Wednesday, January 28, 2004 1:52 PM
> > Subject: AMBER: LES question
> >
> >
> > > Dear amber users:
> > > I try to use LES simulation in amber 7 for my protein ligand
complex
> > > system. I get this error. Can anyone tell me which file should I
change
> > > to compile?
> > >
> > > Thanks in advance.
> > > Lishan
> > >
> > > *** THIS VERSION WILL NOT ACCEPT TOPOLOGY FILES
> > > THAT WERE CREATED BY ADDLES, WITH NPARM=1
> > > USE A VERSION COMPILED WITH -DLES
> > >
> > >
> > >
> >
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