Waiting time is too long

[Shawn Yang]

Hi all,

I am doing a Mixed mode parallel simulation on cp2k 3.0. The package was 
installed by using the install_toolchain script. 

Here is part of the performance when running:


 -------------------------------------------------------------------------------
 -                                                                         
    -
 -                         MESSAGE PASSING PERFORMANCE                     
    -
 -                                                                         
    -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS                TOT TIME [s]          AVE VOLUME 
[Bytes]          PERFORMANCE [MB/s]
 MP_Group                   5                       0.000
 MP_Bcast             57138                    75.397                       
  10390.                                              7.87
 MP_Allreduce     113420                2192.750                           
  296.                                              0.02
 MP_Gather               102                      0.929                     
        640.                                             0.07
 MP_Sync                    63                    83.271 
 MP_Alltoall          113191               2289.461                       
533721.                                           26.39
 MP_SendRecv        6324                     6.835                         
    1283.                                           1.19
 MP_ISendRecv    262260                   1.986                           
 51157.                                     6755.54
 MP_Wait            2340964              3375.440
 MP_comm_split            9                     0.438
 MP_ISend           1357992                   9.288                         
  34472.                                     5039.93
 MP_IRecv            1358200                  2.225                         
   34115.                                   20822.97
 MP_Recv                   770                    2.647                     
    178840.                                          52.02
 MP_Memory       1400158                   0.753
 -------------------------------------------------------------------------------


The total time for this calculation is 3 hours---10800s, so that means 
"MP_WAIT" takes nearly 1 hour. Anyone knows is it normal?

Following is the libs I used when running:




 CP2K| version string:                                          CP2K 
version 3.0
 CP2K| source code revision number:                                   
 svn:16458
 CP2K| cp2kflags: libint fftw3 libxc pexsi elpa3 parallel mpi3 scalapack 
quip sm
 CP2K|            m_dnn smm libderiv_max_am1=5 libint_max_am=6
 CP2K| is freely available from                           
 https://www.cp2k.org/
 CP2K| Program compiled at                          Wed Mar 16 01:20:41 GMT 
2016
 CP2K| Program compiled on                                               
 login1
 CP2K| Program compiled for                                               
 local



Please give me some advise, the calculation is too slow, there must be 
something wrong. I've tried same input file and cores in ARCHER, it's 5 
time faster.

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