[CPMD-list] Energy components in PIMD

[Axel Kohlmeyer]

On Fri, 9 May 2008, Axel Kohlmeyer wrote:

AK> 
AK> lukasz,
AK> 
AK> here is the NC-input that was working well for me.

...i forgot: what you cannot see from this input is that
i did multiple restarts with RESCALE OLD VELOCITIES 
(doesn't work in 3.11) to bring the system up to temperature
fast, so i could keep your N-H coupling frequency.
for the USPP runs i was using 1800 cm^-1 which sped up
equilibration significantly.

a.

AK> 
AK> btw: when using ~20 nodes (1.4GHz dual pentium III over
AK> myrinet) the job needs 4.5s/step with NC pseudos, 3.3s/step
AK> with ultra-soft and DUAL=6 and 5.7s/step with ultra-soft and
AK> DUAL=8. (the ideal number of nodes were actually 21, 18 and
AK> 20, respectively, due to optimal load distribution). so
AK> in this specific case, where there is no special gain from
AK> using ultra-soft potentials (you don't have any tricky
AK> or ultra-hard elements), your better off with NC potentials
AK> anyways.
AK> 
AK> cheers,
AK>    axel.
AK> 
AK> 
AK> 

-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
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If you make something idiot-proof, the universe creates a better idiot.