Hi,
Thanks to Dr Case and Dr Ross for their prompt reply suggesting to
increase MAXNPTRS in ewald.inc (or ewald.h). I tried to locate any of
these files in ../src/sander directory or any file where the size of
MAXNPTRS is defined, but could not find them. Could you please help me?
Thanks
Jithesh
----------------------------------------------------------
On Thu, 10 Aug 2000, Jithesh P.V wrote:
>
> Hi,
>
> I've compiled AMBER v 5.01 on a cluster of Sun Ultra 450 Workstations with
> SunOS 5.6 on MPI. Since I intended to run PME simulations, the patch given
> on the bugfixes page (bugfix.17 and bugfix.30 for ew_fft.f) were applied
> before compilation with f77 compiler.
>
> While running PME simulations with sander, the following error occured:
>
> --------------------------
> SANDER testing PME version:
> All processors started
> NUM_RECIP 1 NUM_DIRECT 3
> EWALD BOMB in subroutine grid_pointers (ewald.f):
> Cell neighbor pointer list too big
> Increase MAXNPTRS in ewald.inc
> EWALD BOMB in subroutine grid_pointers (ewald.f):
> Cell neighbor pointer list too big
> Increase MAXNPTRS in ewald.inc [1] MPI Abort by user Aborting program !
> [1] Aborting program! [3] MPI Abort by user EWALD BOMB in subroutine
> grid_pointers (ewald.f):
> Cell neighbor pointer list too big
> Increase MAXNPTRS in ewald.inc [2] MPI Abort by user Aborting program !
> [2] Aborting program!
> Aborting program !
> [3] Aborting program!
> ----------------------------
>
> Could you please suggest a solution?
>
> Thanks!
>
> Jithesh
> ----------------------------------------
> National PARAM Supercomputing Facility
> Centre for Development of Advanced Computing
> Pune, India
> jithesh_at_jithesh.net
> ----------------------------------------
>
Received on Fri Aug 11 2000 - 09:04:02 PDT
