[Pw_forum] PWscf and highly parallel machines

[Paolo Giannozzi]

On Feb 14, 2007, at 18:48 , Nichols A. Romero wrote:

> If one were to use CP across such a large number of processors,
> what algorithm is your best bet for minimizing your electronic d.o.f.,
> sd or cg

steepest descent is very inefficient and should be used only
for the initial steps of a simulation or in desperate cases. The
"standard" way of minimizing electronic degrees of freedom
in CP is damped dynamics

Paolo
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Paolo Giannozzi, Democritos and University of Udine, Italy