[gmx-users] platform dependent fate of a md simulation

[Ester Chiessi]

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.

Ester

Ester Chiessi
Dipartimento di Scienze e Tecnologie Chimiche
Università di Roma Tor Vergata
Via della Ricerca Scientifica
00133 Roma
http://www.stc.uniroma2.it/cfmacro/cfmacroindex.htm
tel: *39*6*72594462
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