[Pw_forum] espresso3.0 different results in serial and paralel mode...

[Konstantin Kudin]

--- Paolo Giannozzi <giannozz at nest.sns.it> wrote:

> I have occasionally seen small numerical differences to build up
> into rather different convergence pattern. There is nothing obviously
> wrong in your input and output data.
> 
> P.

 Is it because of the Davidson diagonalization that the energies start
out being different already in the 4th decimal? Is there a way to make
Davidson more consistent on the same architecture across different
number of cpus ?

 Kostya
  
  24 cycles               14 cycles
  -60.71941104 ryd        -60.71926701 ryd
  -60.87616961 ryd        -60.87606685 ryd
  -60.93436141 ryd        -60.93425941 ryd
  -60.94178319 ryd        -60.94173473 ryd
  -60.94499615 ryd        -60.94496133 ryd
  -60.94572162 ryd        -60.94571298 ryd
  -60.94603043 ryd        -60.94605170 ryd
  -60.94617844 ryd        -60.94617143 ryd
  -60.94620809 ryd        -60.94618108 ryd
  -60.94620408 ryd        -60.94620173 ryd
  -60.94620190 ryd        -60.94620857 ryd
  -60.94620338 ryd        -60.94620933 ryd
  -60.94621029 ryd        -60.94620993 ryd
  -60.94620677 ryd
  -60.94620707 ryd
  -60.94620774 ryd
  -60.94620773 ryd
  -60.94620618 ryd
  -60.94620822 ryd
  -60.94620901 ryd
  -60.94620985 ryd
  -60.94621110 ryd
  -60.94621099 ryd


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