[CP2K:598] Re: speed of new cp2k

[lmliu]

Dear Matt,

Just now, I do a more test, for the 64 CPUs, the new version is obviously
faster than the Jan. 10.

the new one, 4.52 s,
the old one,  5.09 s,


The new one
_____________________

 PW_GRID: Information for grid
number                                          4
 PW_GRID: Grid distributed over                                    64
processors
 PW_GRID: Real space group dimensions
64    1
 PW_GRID: Cutoff [a.u.]
2.5
 PW_GRID:   Bounds   1             -9       8
Points:          18
 PW_GRID:   Bounds   2            -12      11
Points:          24
 PW_GRID:   Bounds   3            -36      35
Points:          72
 PW_GRID: Volume element (a.u.^3)   2.131         Volume (a.u.^3)
66281.4981
 PW_GRID: Grid span
FULLSPACE
 PW_GRID:   Distribution                         Average         Max
Min
 PW_GRID:   G-Vectors                              486.0         864
432
 PW_GRID:   G-Rays                                  27.0
48          24
 PW_GRID:   Real Space Points                      486.0
1728           0

RS_GRID: Information for grid
number                                          1
 RS_GRID:   Bounds   1            -72      71                Points:
144
 RS_GRID:   Bounds   2            -96      95                Points:
192
 RS_GRID:   Bounds   3           -288     287                Points:
576
 RS_GRID: Real space distribution over                                  4
groups
 RS_GRID: Real space distribution along
direction                              2
 RS_GRID: Border
size                                                         23
 RS_GRID: Real space distribution over                                 16
groups
 RS_GRID: Real space distribution along
direction                              3
 RS_GRID: Border
size                                                         23
 RS_GRID:   Distribution                         Average         Max
Min
 RS_GRID:   Planes                                  94.0
94          94
 RS_GRID:   Distribution                         Average         Max
Min
 RS_GRID:   Planes                                  82.0
82          82

 RS_GRID: Information for grid
number                                          2
 RS_GRID:   Bounds   1            -36      35
Points:          72
 RS_GRID:   Bounds   2            -48      47
Points:          96
 RS_GRID:   Bounds   3           -144     143                Points:
288
 RS_GRID: Real space distribution over                                  4
groups
 RS_GRID: Real space distribution along
direction                              2
 RS_GRID: Border
size                                                         25
 RS_GRID: Real space distribution over                                 16
groups
 RS_GRID: Real space distribution along
direction                              3
 RS_GRID: Border
size                                                         25
 RS_GRID:   Distribution                         Average         Max
Min
 RS_GRID:   Planes                                  74.0
74          74
 RS_GRID:   Distribution                         Average         Max
Min
 RS_GRID:   Planes                                  68.0
68          68

 RS_GRID: Information for grid
number                                          3
 RS_GRID:   Bounds   1            -18      17
Points:          36
 RS_GRID:   Bounds   2            -24      23
Points:          48
 RS_GRID:   Bounds   3            -72      71                Points:
144
 RS_GRID: Real space fully replicated
 RS_GRID: Group
size                                                           1

 RS_GRID: Information for grid
number                                          4
 RS_GRID:   Bounds   1             -9       8
Points:          18
 RS_GRID:   Bounds   2            -12      11
Points:          24
 RS_GRID:   Bounds   3            -36      35
Points:          72
 RS_GRID: Real space fully replicated
 RS_GRID: Group
size                                                           1

Best Regards,
Limin



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