On 14/04/2011 4:36 AM, Moeed wrote:
Hello everyone,
I have encountered a strange behavior while compressing a pure system.
I am applying 100 bar pressure with PME and it turned out that this
pressure leads to density of 20 SI. Changing PME to SHIFT compresses
the system to density of above 600 SI!! and I should add that PME and
shift on my system give essentially identical results ( I mean all
those properties listed in g_energy)
Why are you changing units of pressure mid-sentence?
Also, when I take a configuration from a run which is compressed to a
higher density which is still off the desired density, applying a even
higher pressure in the next run not only does not leads to further
compression but causes the box expand to a much bigger size!
All this sounds so wildly unlikely that you must be mismatching files,
or similar. Start from a fresh working directory and see what you can
reproduce. Extraordinary claims require extraordinary evidence.
Mark
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