Dr. Eduard Matito

Quantum Chemistry


An MPI FCI code: benchmark (II)

Posted on October 17, 2010 at 9:49 AM


Last week I finished the implementation of the MPI-version of the double loop in the sigma vector calculation in Knowles program. The performance of the parallelization is very good, with an efficiency of parallelization above 85%. And most interestingly, it looks like the performance will hold with larger number of processors because the computational time decreases linearly with the number of processors. The maximum number of jobs allowed for this part of the code is 64, corresponding to the double loop over the number of irreducible representations (eight) of D2h group.

procs  t(s)   cpus  effic

6    2345    5.14  86

5    2788    4.33  87

4    3200    3.77  94

3    4522    2.67  89

2    6720    1.79  90

1  12060    1.00  100


These calculations should be taken as a guide, because they were performed in a workstation with other processors running at the same time. If eventually I get an empty workstation to use, I would provide the new parallelization data. However, I don't expect major differences.


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Dr. Eduard Matito (ematito[]gmail.com)

Donostia International Physics Center (DIPC).

Paseo Manuel de Lardizabal 4.

20080 Donostia (Euskal Herria), Spain.

Phone: +34943015341