AMBER Archive (2000)

Subject: Re: pairlist

From: jim caldwell (caldwell_at_heimdal.compchem.ucsf.edu)
Date: Sun Jun 18 2000 - 09:19:43 CDT

Most likely your system is shrinking, I'm assuming you are running
an NPT simulations. Check the density to see if the shrinkage
makes sense.

jim

On Sun, 18 Jun 2000, Laila Abou Zeid wrote:

>
> Dear Amber Users,
> I am using AMBER 5,
> I have a large system that I want to run dynamics on and I get the error
> | * resnba: pairlist limit has grown to 76890704 pairs
> | * resnba: pairlist limit has grown to 84579776 pairs
> | * resnba: pairlist limit has grown to 93037752 pairs
> | * resnba: pairlist limit has grown to 102341528 pairs
> | * resnba: pairlist limit has grown to 112575680 pairs
> | * resnba: pairlist limit has grown to 123833248 pairs
> | * resnba: pairlist limit has grown to 136216576 pairs
> ** failed to allocate, bytes: 544866308
> My question is : why the pairlist is growing to that extent and how can I
> solve the problem?
>
> Thanks in advance
>
>
> laila
>

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Department of Pharmaceutical Chemistry (fax) 415-502-1411
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