[gmx-developers] benchmark Lys errors?

MailList alantu9000 at hotmail.com
Sun Mar 28 00:09:07 CET 2004


Hi, there,

When I tried the Lys/Cutoff and Lys/Pme in the benchmark with 16 processors,
it failed in the GROMPP with the following the error message(it happens in
both GROMACS 3.1.4 and 3.2.1, but no errors for 2 or 4 processors):

.......
Checking consistency between energy and charge groups...
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)


Could anyone help me for this question?

Thanks in advance!




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