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From: Albert (mailmd2011_at_gmail.com)
Date: Fri Mar 23 2012 - 03:35:21 CDT

Hello:
  I am following the membrane protein simulation and I found that the
cellBasisVector was :
77,77,90

while the PMEGridSize was: 80,80,90

the atoms for the whole system is around 60,000 atoms. Is it too large for
the PMEGridSize for this system? My system was crashed with the following
messages:

ERROR: Constraint failure in RATTLE algorithm for atom 6279!
ERROR: Constraint failure; simulation has become unstable.
ERROR: Constraint failure in RATTLE algorithm for atom 5441!
ERROR: Constraint failure; simulation has become unstable.
ERROR: Constraint failure in RATTLE algorithm for atom 16749!
ERROR: Constraint failure in RATTLE algorithm for atom 5271!
ERROR: Constraint failure; simulation has become unstable.
ERROR: Constraint failure; simulation has become unstable.
ERROR: Constraint failure in RATTLE algorithm for atom 23004!
ERROR: Constraint failure in RATTLE algorithm for atom 11566!
ERROR: Constraint failure; simulation has become unstable.
ERROR: Constraint failure; simulation has become unstable.
ERROR: Constraint failure in RATTLE algorithm for atom 17008!
ERROR: Constraint failure; simulation has become unstable.
ERROR: Constraint failure in RATTLE algorithm for atom 13268!
ERROR: Constraint failure in RATTLE algorithm for atom 10223!
ERROR: Constraint failure; simulation has become unstable.
ERROR: Constraint failure; simulation has become unstable.
ERROR: Constraint failure in RATTLE algorithm for atom 7201!
ERROR: Constraint failure in RATTLE algorithm for atom 18205!
ERROR: Constraint failure; simulation has become unstable.
ERROR: Constraint failure; simulation has become unstable.
ERROR: Constraint failure in RATTLE algorithm for atom 6291!
ERROR: Constraint failure; simulation has become unstable.
ERROR: Exiting prematurely; see error messages above.
====================================================

thx

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