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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