I do not know what exactly is in your input, but if you are running molsurf
(MS set to 1), molsurf has a maximum number of atoms of 10000. To fix this
problem, you can increase MAXAT on line 4 in $AMBERHOME/src/etc/molsurf.h to
fit the needs for your system size (i.e. something greater than 30000). You
will also need to recompile molsurf afterwards ("make install in"
$AMBERHOME/src/etc/).
Good luck!
-Bill Miller
On Fri, Mar 19, 2010 at 10:02 AM, Jagan Mohan <o.jagan.gmail.com> wrote:
> Dear Amber users,
>
> I am doing a binding energy calculation for a system of mine which contains
> about 30000 atoms. While running the calculation, I get the following error
>
>
> MAXAT=10000 exceeded
> MAXAT=10000 exceeded
> MAXAT=10000 exceeded
> MAXAT=10000 exceeded
>
>
> I dont get the output after this. My log file stops at this line
>
> Processing PB PBTOT
> Doing 1 PB PBSOL
> Doing 1 MM GAS
> Doing 1 PB PBSOL
> Doing 1 MM GAS
> Doing 1 PB PBSOL
> Doing 1 MM GAS
>
> =>> Calc delta from raw data
>
>
> Could anyone please tell me how i could rectify this error.
>
> Thanks in advance
>
> Best
> Jagan Mohan
> JRF
> IIT Madras
> India
>
>
>
> --
> -{[O]}-
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>
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Received on Fri Mar 19 2010 - 07:30:04 PDT
