[gmx-users] domain decomposition trick for highly parallel non-equilibrium runs

Dr. Vitaly Chaban vvchaban at gmail.com
Sat Oct 6 18:03:54 CEST 2012

Dear all -

Would anyone perhaps suggest some tricks to increase the stability of
the highly parallel jobs (NP > 100), which use domain decomposition
among nodes. Especially, for the case, where beginning state of the
system is not equilibrium state (although it contains no bad contacts,
etc), i.e. the potential energy of the system decreases during MD.

Thank you for insights,
Vitaly Chaban

Dr. Vitaly V. Chaban
MEMPHYS - Center for Biomembrane Physics
Department of Physics, Chemistry and Pharmacy
University of Southern Denmark
Campusvej 55, 5230 Odense M, Denmark

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