[gmx-users] How do I get to know the meaning of the first column in log file?

[Theodore Si]

Thanks a lot!
But I am still confused about other things.
For instance, what do count, wall t(s) G-Cycles mean? It seems that the 
last column is the percentage of G-Cycles.
I really hope there is a place where I can find all relative information 
of the log file.

于 2014/7/28 11:12, Mark Abraham 写道:
> On Jul 28, 2014 4:53 AM, "Theodore Si" <sjyzhxw at gmail.com> wrote:
>> For example, in the following form, what does Wait + Comm. F mean? Is
>> there a webpage that explains the forms in log file?
> Unfortunately not (yet), but they correspond in a more-or-less clear way to
> the segments in manual figure 3.16. In this case, to the three boxes below
> "Evaluate potential/forces." Significant time spent here would indicate
> poor balance of compute load.
>
> Mark
>
>> R E A L C Y C L E A N D T I M E A C C O U N T I N G
>>
>> Computing: Nodes Th. Count Wall t (s) G-Cycles %
>>
> -----------------------------------------------------------------------------
>> Domain decomp. 24 2 801 2.827 351.962 5.7
>> DD comm. load 24 2 800 0.077 9.604 0.2
>> DD comm. bounds 24 2 800 0.354 44.014 0.7
>> Neighbor search 24 2 801 1.077 134.117 2.2
>> Launch GPU ops. 24 2 40002 1.518 189.021 3.1
>> Comm. coord. 24 2 19200 2.009 250.121 4.0
>> Force 24 2 20001 8.478 1055.405 17.0
>> Wait + Comm. F 24 2 20001 1.967 244.901 4.0
>> PME mesh 24 2 20001 24.064 2995.784 48.4
>> Wait GPU nonlocal 24 2 20001 0.170 21.212 0.3
>> Wait GPU local 24 2 20001 0.072 8.935 0.1
>> NB X/F buffer ops. 24 2 78402 0.627 78.050 1.3
>> Write traj. 24 2 2 0.037 4.569 0.1
>> Update 24 2 20001 0.497 61.874 1.0
>> Constraints 24 2 20001 4.198 522.645 8.4
>> Comm. energies 24 2 801 0.293 36.500 0.6
>> Rest 24 1.478 184.033 3.0
>>
> -----------------------------------------------------------------------------
>> Total 24 49.744 6192.746 100.0
>>
> -----------------------------------------------------------------------------
> -----------------------------------------------------------------------------
>> PME redist. X/F 24 2 40002 6.199 771.670 12.5
>> PME spread/gather 24 2 40002 7.194 895.557 14.5
>> PME 3D-FFT 24 2 40002 2.727 339.480 5.5
>> PME 3D-FFT Comm. 24 2 80004 7.460 928.742 15.0
>> PME solve 24 2 20001 0.434 53.968 0.9
>>
> -----------------------------------------------------------------------------
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