Jianwei Wang wrote:
Hello, I got an error message while using 8 processors becuase of Shake
block crossing node boundaries. Everything was fine when I used a single
processor. Any idea how to ease this problem? Thanks! JW
use max 3 or 4 processors
The error message:
============
splitting topology...
Walking down the molecule graph to make shake-blocks
There are 1470 charge group borders and 1470 shake borders
There are 1470 total borders
Division over nodes in atoms:
321 321 320 321 321 321 324 321
-------------------------------------------------------
Program grompp, VERSION 3.3
Source code file: splitter.c, line: 121
Fatal error:
Shake block crossing node boundaries
constraint between atoms (0,680)
==============
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David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
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