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
----------------------------------------
From boyd_at_chem.iupui.edu 10 Aug 2000 13:00:13 -0500
Message-id: <n1246209850.68819.macgw.chem.iupui.edu>
Date: 10 Aug 2000 13:00:13 -0500
From: Boyd <boyd_at_chem.iupui.edu>
To: AMBER list <amber.heimdal.compchem.ucsf.edu>
Subject: new book
In-Reply-to: <Myrinet + Beowulf for AMBER?>
Hello All,
We are pleased to announce the publication of Volume 15 of
REVIEWS IN COMPUTATIONAL CHEMISTRY. The tutorials and reviews
in this volume cover:
o Understanding chemistry with Kohn-Sham density functional theory
o Computational strategy for organic photochemistry
o Predicting enthalpies of formation for gaseous compounds
o Development of computational chemistry in Canada
The featured authors are: Evert Jan Baerends, Fernando Bernardi,
F. Matthias Bickelhaupt, Russell J. Boyd, Larry A. Curtiss,
David J. Frurip, Marco Garavelli, Massimo Olivucci, Paul C. Redfern,
and Michael A. Robb.
More information about the books can be found at
http://chem.iupui.edu/rcc/rcc.html.
Thanks, Don
Donald B. Boyd, Ph.D.
Editor, Reviews in Computational Chemistry
Editor, Journal of Molecular Graphics and Modelling (published
in affiliation with the ACS Computers in Chemistry Division)
Department of Chemistry
Indiana University-Purdue University at Indianapolis
402 North Blackford Street
Indianapolis, Indiana 46202-3274, U.S.A.
Telephone 317-274-6891, FAX 317-274-4701
E-mail boyd_at_chem.iupui.edu
Received on Thu Aug 10 2000 - 05:01:55 PDT
