On Feb 15, 2007, at 16:37 , Nichols A. Romero wrote:
> There are two ways to solve for the KS ground state.
> 1. Direct minimization of KS functional
> 2. Self-consistently solving the KS eqn.
>
> The conjugate-gradient (cg) in PWSCF and CP are not doing
> different things same thing.
let me say
Didn't even realize what I had typed. That is what happens when you are
running from
one place to the next :^)
Thanks to Paolo for explaining things more eloquently.
On 2/15/07, Paolo Giannozzi wrote:
>
>
> On Feb 15, 2007, at 16:37 , Nichols A. Romero wrote:
>
> > There are two ways to solve
Nicola et al.,
I am attempting to setup such a test under controlled conditions.
It would be helpful to clarify a point, because we want to avoid comparing
apples with oranges.
There are two ways to solve for the KS ground state.
1. Direct minimization of KS functional
2. Self-consistently
Paolo Umari has also implemented a conjugate gradients minimization
in CP.
so, for a CP calculation, in which the only thing you need is the
electronic ground state of a given structure, this would be the best
strategy - our few tests were that it was 3-4 times more effective than
damped
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
On Feb 14, 2007, at 10:39 , Alain Allouche wrote:
> I wonder if somebody have the experience of PW codes
> running on highly parallel machines like in those of the DEISA
> supercomputing grid, are the codes like pw.x supporting
> such an environment ?
they have to, since I am involved in a DEISA
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
On 2/14/07, Paolo Giannozzi wrote:
>
> On Feb 14, 2007, at 10:39 , Alain Allouche wrote:
>
> > I wonder if somebody have the experience of PW codes
> >
I wonder if somebody have the experience of PW codes running on
highly parallel machines like in those of the DEISA supercomputing
grid, are the codes like pw.x supporting such an environment ?
Thanks a lot
