About the OPENMP+MPI issue of CP2k

[jjf_... at yahoo.com.cn]

Hi, everyone,

I have successfully compiled the cp2k in openmp+mpi. When I start the cp2k 
by following mpirun command, I find the times for every SCF step are 
different remarkablly, and also find that the CPU usage on the computing 
node are not always 800%(There are two 4-core CPU on each node).  Does 
anyone have idea about it or have any experience to promote the paralleling 
efficiency. 

The command:

/opt/mvapich2-1.8.1/bin/mpirun_rsh -ssh -hostfile nodes.$$ -np 10 
MV2_ENABLE_AFFINITY=0  OMP_NUM_THREADS=8 cp2k.psmp TiO2.inp >TiO2.out

(I have 10 nodes in the nodesfile)

The OUT PUT for SCF:

 ----------------------------------- OT 
---------------------------------------

 Step     Update method      Time    Convergence         Total energy    
Change
 ------------------------------------------------------------------------------
    1 OT DIIS     0.15E+00   78.8     0.00489573    -11358.8478798550 
-1.14E+04
    2 OT DIIS     0.15E+00   49.5     0.00418778    -11408.3162227805 
-4.95E+01
    3 OT DIIS     0.15E+00   74.5     0.00337817    -11430.9534193832 
-2.26E+01
    4 OT DIIS     0.15E+00   48.2     0.00386960    -11458.1345581625 
-2.72E+01
    5 OT DIIS     0.15E+00   47.1     0.00203908    -11483.8037596735 
-2.57E+01
    6 OT DIIS     0.15E+00   63.8     0.00156578    -11514.2831610125 
-3.05E+01
    7 OT DIIS     0.15E+00   66.8     0.00114899    -11541.2744732691 
-2.70E+01
    8 OT DIIS     0.15E+00   47.8     0.00088405    -11557.1215180177 
-1.58E+01
    9 OT DIIS     0.15E+00   62.4     0.00074951    -11566.0261626878 
-8.90E+00
   10 OT DIIS     0.15E+00   69.6     0.00063936    -11573.9602882755 
-7.93E+00
   75 OT DIIS     0.15E+00   85.0     0.00001131    -11617.3170395951 
-8.91E-03
   90 OT DIIS     0.15E+00   45.1     0.00000688    -11617.3824121651 
-1.08E-03


Best wishes

Jianfeng


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