MPI_wait problem in cp2k 4.1 with openmpi_2.0.0

jim wang jimw... at gmail.com
Wed Mar 29 10:36:43 CEST 2017


I did what you said and checked the x86-64 arhc files but they are really 
complicated with so many command lines. I think they are not useful for my 
compilation demands. As for the libraries, I am sure that the libraries 
linked to cp2k-4.1 and cp2k-2.1 are nearly the same except for FFT 
libs(Intel FFT for cp2k-4.1 and FFTW3 for cp2k-2.1). My tests showed that 
cp2k-4.1 runned at exactly slow manner with Intel FFT libs and FFTW3 lib.

The two output files are attached to my reply. I hope we can find out what 
is the ultimate reason for the bad performance of cp2k-4.1. 

在 2017年3月29日星期三 UTC+8下午4:14:08,Alfio Lazzaro写道:
>
> OK, I answered to another email related to your problem, where I said that 
> Intel Xeon is a x86-64 architecture. IA64 is the Intel Itanium. Therefore, 
> please us the x86-64 arch file as a template. Anyway, this is not really 
> related to your problem with OpenMPI (I hope so!)...
>
> Concerning your last email, yes, please attach the CP2K logs.
> Then, have you tried to compile CP2K 4.1 with the same CP2K 2.1 libraries 
> (or vice versa)?
>
> Alfio 
>
>
>
> Il giorno lunedì 27 marzo 2017 11:38:52 UTC+2, jim wang ha scritto:
>>
>> Hi, everybody!
>>
>> I am using cp2k 4.1 for the testing in our new cluster. But strangly, the 
>> result showed that the cp2k 4.1 version is 3 to 4 times slower than cp2k 
>> 2.1 version built on the same cluster. After examining the output file 
>> genertated by both binary file running the same job, I found out that the 
>> MPI_wait function may be the key problem.
>>
>> Here is the result of time consumed by MPI_wait function:
>> 1. cp2k 4.1: MPI_wait time:1131(s) , Total run time: 1779(s)
>> 2. cp2k 2.1: MPI_wait time:68(s), Total run time: 616(s)
>>
>> How can I determine whether the problem should be with our cluster or the 
>> compilation?
>> Hope you guys can give me some hints on the version comparison.
>>
>> THANKS!!!
>>
>
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