[Pw_forum] Grid differences between machines - why?

Konstantin Kudin konstantin_kudin at yahoo.com
Fri Mar 12 02:51:50 CET 2004


 Here is the situation. I am running PWSCF 2.0.0 on an
Intel box and on an IBM SP3 (?). The input files are
identical. Intel's code is serial, IBM's is mpi,
32-bit executable.

On the IBM SP box I get:
     G cutoff = 1309.2944  (  99231 G-vectors)     FFT
grid: ( 80, 80, 80)
     G cutoff = 1047.4356  (  71005 G-vectors)  smooth
grid: ( 66, 66, 66)

On the Intel:
     G cutoff = 1309.2944  (  99231 G-vectors)     FFT
grid: ( 75, 75, 75)
     G cutoff = 1047.4356  (  71005 G-vectors)  smooth
grid: ( 72, 72, 72)

 
 Why do I get different grids? They also lead to some
differences in the energy ...

 Kostya

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