Dear Bill,
Thanks for the response. I did change the MAXAT in molsurf.h but i still get
the following error
MAXAT=10000 exceeded
MAXAT=10000 exceeded
MAXAT=10000 exceeded
MAXAT=10000 exceeded
MAXAT=10000 exceeded
MAXAT=10000 exceeded
MAXAT=10000 exceeded
MAXAT=10000 exceeded
MAXAT=10000 exceeded
MAXAT=10000 exceeded
Use of uninitialized value in multiplication (*) at
/sfs1/oth/shalini/amber/amber9/src/mm_pbsa/mm_pbsa_statistics.pm line 1376.
Use of uninitialized value in multiplication (*) at
/sfs1/oth/shalini/amber/amber9/src/mm_pbsa/mm_pbsa_statistics.pm line 1376.
Use of uninitialized value in multiplication (*) at
/sfs1/oth/shalini/amber/amber9/src/mm_pbsa/mm_pbsa_statistics.pm line 1376.
Use of uninitialized value in multiplication (*) at
/sfs1/oth/shalini/amber/amber9/src/mm_pbsa/mm_pbsa_statistics.pm line 1376.
Use of uninitialized value in multiplication (*) at
/sfs1/oth/shalini/amber/amber9/src/mm_pbsa/mm_pbsa_statistics.pm line 1376.
Use of uninitialized value in multiplication (*) at
/sfs1/oth/shalini/amber/amber9/src/mm_pbsa/mm_pbsa_statistics.pm line 1376.
Use of uninitialized value in multiplication (*) at
/sfs1/oth/shalini/amber/amber9/src/mm_pbsa/mm_pbsa_statistics.pm line 1344.
Use of uninitialized value in multiplication (*) at
/sfs1/oth/shalini/amber/amber9/src/mm_pbsa/mm_pbsa_statistics.pm line 1475.
Use of uninitialized value in multiplication (*) at
/sfs1/oth/shalini/amber/amber9/src/mm_pbsa/mm_pbsa_statistics.pm line 1475.
Use of uninitialized value in multiplication (*) at
/sfs1/oth/shalini/amber/amber9/src/mm_pbsa/mm_pbsa_statistics.pm line 1475.
Use of uninitialized value in multiplication (*) at
/sfs1/oth/shalini/amber/amber9/src/mm_pbsa/mm_pbsa_statistics.pm line 1475.
Use of uninitialized value in multiplication (*) at
/sfs1/oth/shalini/amber/amber9/src/mm_pbsa/mm_pbsa_statistics.pm line 1475.
Use of uninitialized value in multiplication (*) at
/sfs1/oth/shalini/amber/amber9/src/mm_pbsa/mm_pbsa_statistics.pm line 1475.
Use of uninitialized value in multiplication (*) at
/sfs1/oth/shalini/amber/amber9/src/mm_pbsa/mm_pbsa_statistics.pm line 1475.
Use of uninitialized value in multiplication (*) at
/sfs1/oth/shalini/amber/amber9/src/mm_pbsa/mm_pbsa_statistics.pm line 1475.
Use of uninitialized value in multiplication (*) at
/sfs1/oth/shalini/amber/amber9/src/mm_pbsa/mm_pbsa_statistics.pm line 1475.
Use of uninitialized value in multiplication (*) at
/sfs1/oth/shalini/amber/amber9/src/mm_pbsa/mm_pbsa_statistics.pm line 1475.
No data for 0+0 PB PBCAV 0
Is there any other file which refers to the MAXAT with 10000 as the value.
Best
Jagan Mohan
On Fri, Mar 19, 2010 at 7:45 PM, Billy Miller III <brmilleriii.gmail.com>wrote:
> 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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> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
> >
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Received on Fri Mar 19 2010 - 09:00:05 PDT
