I’m running an MD equilibration. For first time I see the following warning:
Note: The following floating-point exceptions are signalling: IEEE_DIVIDE_BY_ZERO
The script I’m using is
equilbration without restraints Agam(4fqt:Dimer in complex with 6-MH)
&cntrl
imin=0,irest=1,ntx=5,
nstlim=500000,dt=0.002,
ntc=2,ntf=2,
ioutfm=1, ntxo=2,
cut=8.0, ntb=2, ntp=1, taup=2.0,
ntpr=1000, ntwx=1000,
ntt=3, gamma_ln=2.0, ig=-1,
temp0=300.0,
/
Is the warning something worry about? Is there something to be done about?
Thanks in advance for suggestions
Regards
George
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Received on Sun Jan 10 2016 - 03:00:03 PST
