[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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