On 11/01/2012 9:18 PM, Ester Chiessi wrote:
Hi,
running a md simulation with the same tpr file ( using Gromacs 4.5.3 )
on three different platforms ( A: /HP xw8600 Workstation; B: PC with
//Intel CORE 2 DUO processor; C: /IBM Power6 cluster ), I obtained the
following results:
on A and B platforms the run is fine,
on C the run crashes at the first step, returning LINCS errors.
Did anyone observe this behaviour? What does it mean?
I wonder if my system is really wrong or not.
I noted this difference in the corresponding md.log files:
Platform A RMS relative constraint deviation after constraining: 3.56e-06
Platform B RMS relative constraint deviation after constraining: 3.48e-06
Platform C RMS relative constraint deviation after constraining: 3.58e-06
Really many thanks for any comment.
See http://www.gromacs.org/Documentation/Terminology/Reproducibility for
general discussion. Probably A and B are getting lucky with the
numerical integration of a poorly conditioned system, and C is not. For
advice on fixing the problem, see
http://www.gromacs.org/Documentation/Terminology/Blowing_Up
Mark
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