AMBER Archive (2001)

Subject: (no subject)

From: F. Ryjacek (ryjacek_at_indy.jh-inst.cas.cz)
Date: Fri Sep 14 2001 - 12:34:41 CDT

Hi Rozita,

remove '-DISTAR2' from MACHINEFLAGS in your MACHINE file (amber/src/MACHINE)
and recompile sander.

If you have more than 32767 atoms, pairlist data cannot fit to 16bits, 32
bits are necessary. ISTAR2 options sets 16bits for pairlist data.

Best,
         Filip

Filip Ryjacek filip.ryjacek_at_jh-inst.cas.cz
Center for Complex Molecular Systems and Biomolecules
J.Heyrovsky Institute of Physical Chemistry
Dolejskova 3
Prague 182 23

---------------------------------------------------
At p 14. z? 2001 18:07 Rozita Dara wrote:
> Hello everyone,
>
> I am runing a simple minimization in water. When I use sander command to
> do the minimization, the resulting output file has this error message in
> it:
>
> Too many atoms for 16 bit pairlist -
> Recompile without ISTAR2
>
> !! What does that mean? And of course it doesn't give me "restr" file.
>
> Thank you.
>
> Rozita 

-- 
Filip Ryjacek
filip.ryjacek_at_jh-inst.cas.cz
Center for Complex Molecular Systems and Biomolecules
J.Heyrovsky Institute of Physical Chemistry
Dolejskova 3
Prague 182 23