On Thu, Mar 17, 2005, Vineet Pande wrote:
>
> I tried with constant volume:
> check MAXPR in locmem.f
Then you will have to increase the value of "maxpr" in locmem.f. For example,
change the line:
maxpr_float = natom * (cutoffnb + skinnb)**3 / 3.0d0
to
maxpr_float = natom * (cutoffnb + skinnb)**3 / 2.0d0
and see if that helps. Is there anything unusual about your system that would
lead to have a higher than normal density of atoms?
....dac
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Received on Thu Mar 17 2005 - 19:53:00 PST
