Dear Tang,
It appears that your system is blowing up, or at least
expanding a lot.
Can you run the NPT dynamics with nprint=1
so we can see what is happening when the
bomb occurs? Please send along the output.
THanks
Mike
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Physical mail: Dr. Michael F. Crowley
Department of Molecular Biology, TPC6
The Scripps Research Institute
10550 North Torrey Pines Road
La Jolla, California 92037
Electronic mail: crowley.scripps.edu
Telephone: 858/784-9290
Fax: 858/784-8688
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On Tue, 27 May 2003, tang kwa wrote:
> Dear Dr. Holger,
>
>
> > As a workaround: split the calculation into two.
> > 1. Adjust the temp. using NVT simulation, i.e. set
> > ntb=1 in the file below.
>
> This step seems OK.
>
> > 2. Adjust the density using NPT simulation for the
> > system with T~300K,
> > i.e. set ntb=2 again, tempi=300, nmropt=0, and
> > remove the lines
>
> There is the same problem:
>
> EWALD BOMB in subroutine ewald_list
> volume of ucell too big, too many subcells
> list grid memory needs to be reallococated,
> restart sander
>
> Could you please suggest me?
> many thanks,
> TK
>
>
>
>
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Received on Tue May 27 2003 - 16:53:01 PDT
