MPI_wait problem in cp2k 4.1 with openmpi_2.0.0

jim wang jimw... at
Mon Mar 27 09:38:52 UTC 2017

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 
Hope you guys can give me some hints on the version comparison.

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