Low global exclusion count on parallel tempering, not on MD

From: Francesco Pietra (chiendarret_at_gmail.com)
Date: Wed Aug 21 2013 - 10:45:05 CDT

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On submitting a parallel tempering job (namd2.9) the error arises:

------------- Processor 0 Exiting: Called CmiAbort ------------
Reason: FATAL ERROR: Low global exclusion count! (721771 vs 721816)
System unstable or pairlistdist or cutoff too small.

Settngs:
cutoff 12.0
switching on
switchdist 10.0
pairlistdist 13.5 ;# cutoff +3.5

while, on the same machine (BlueGene/Q), MD plays well with the same
(standard) settings.

Advice would be greatly appreciated

francesco pietra

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