On 14/04/2010 5:18 PM, PACIELLO GIULIA wrote:
I dont'know if this is the right way to test that things converge to the
same value...but I have made an energy minimization on CPU of the two
output (parallel and serial). I have obtained this results:
FROM PARALLEL OUTPUT
Potential Energy = -1.6960029e+04
Maximum force = 1.7282695e+03 on atom 364
Norm of force = 4.6171844e+02
FROM SERIAL OUTPUT
Potential Energy = -1.7814945e+04
Maximum force = 2.1551072e+03 on atom 496
Norm of force = 2.9537823e+02
They're probably both fine. By "converged" I was referring to an
equilibrium MD ensemble.
Mark
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