[gmx-developers] d.lzm in the benchmark files?
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alantu9000 at hotmail.com
Wed Jan 21 03:05:18 CET 2004
Hi,
I trid to run gromacs with the data in d.lzm of the benchmark 3.0. But there
are error messages when I run:
grompp -c conf.gro cutoff.mdp topol.top -shuffle -sort -v -np 16
This happened too for pme.mdp on 16 processors. But both them are ok on 1,
2, 4 and 8 processors.
Any sugesstions? Thank you so much.
======================================================================
PS: the end of the error messages are:
splitting topology...
Walking down the molecule graph to make shake-blocks
There are 7882 charge group borders and 7846 shake borders
There are 7429 total borders
Division over nodes in atoms:
1453 1451 1449 1450 1450 1450 1450 1450 1450 1450 1450 1452
1452 1449 1452 1449
Fatal error: Shake block crossing node boundaries
constraint between atoms (1446,1453)
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