[gmx-users] platform dependent fate of a md simulation
ester.chiessi at uniroma2.it
Wed Jan 11 11:18:13 CET 2012
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.
Dipartimento di Scienze e Tecnologie Chimiche
Università di Roma Tor Vergata
Via della Ricerca Scientifica
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