MPI_wait problem in cp2k 4.1 with openmpi_2.0.0

Alfio Lazzaro alfio.... at
Tue Mar 28 08:42:20 UTC 2017

unfortunately, it is not easy to answer this question without knowing more 
First of all, which input you are running? Could you attach it? How many 
nodes, MPI ranks, threads you are using and which CP2K version (PSMP or 
I also assume that you are compiling the two CP2K with the same setup, i.e. 
compile options and library versions...
Could you attach the two logs? 

The problem is that we should first understand where the MPI_wait are used. 
Indeed, it can be that CP2K 4.1 is using more MPI_wait in other places.


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.
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