[CP2K:598] Re: speed of new cp2k
lmliu
lml... at gmail.com
Thu Jan 17 17:40:53 UTC 2008
Dear Matt,
I just update the code. Greatly improved for the new one. For the bulk
water, now it has the nearly same speed as verion of Jan. 10. Then I test a
more large system, which includes surface. The speed is quite greatly
improved, for one OT step,
the quite new one is 7.45 s
the one Jan. 10 is 7.22 s
the version this morning is 8.05 s
The RS informations are as follows:
The quite new one:
_____________________________________________________________________
PW_GRID: Information for grid
number 4
PW_GRID: Grid distributed over 32
processors
PW_GRID: Real space group dimensions
32 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 972.0 1728
864
PW_GRID: G-Rays 54.0 96
48
PW_GRID: Real Space Points 972.0
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 8
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 118.0 118
118
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 32
groups
RS_GRID: Real space distribution along
direction 3
RS_GRID: Border size
25
RS_GRID: Distribution Average Max
Min
RS_GRID: Planes 59.0 59
59
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
___________________________________________________________________
The version in this morning,
____________________________________________________________________
PW_GRID: Information for grid
number 4
PW_GRID: Grid distributed over 32
processors
PW_GRID: Real space group dimensions
32 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 972.0 1728
864
PW_GRID: G-Rays 54.0
96 48
PW_GRID: Real Space Points 972.0
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 8
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 118.0 118
118
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 32
groups
RS_GRID: Real space distribution along
direction 3
RS_GRID: Border
size 25
RS_GRID: Distribution Average Max
Min
RS_GRID: Planes 59.0
59 59
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 distribution over 32
groups
RS_GRID: Real space distribution along
direction 3
RS_GRID: Border
size 24
RS_GRID: Distribution Average Max
Min
RS_GRID: Planes 52.5
53 52
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 distribution over 32
groups
RS_GRID: Real space distribution along
direction 3
RS_GRID: Border
size 16
RS_GRID: Distribution Average Max
Min
RS_GRID: Planes 34.3
35 34
Best Regards,
Limin
> >
>
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