[Pw_forum] Comparison of 3.1.1 and 3.2 (cvs)

[Stefano Baroni]

This shorte note just to say that I do appreciate this kind of  
reports. Thanks. I do not have any specific comments, but I am sure  
that this note will be taken in due account in the further  
development of the code. I wish that others will take the time to  
report similar problems, if any. Of course, the more specific and  
thorough the report is, the more useful it will be. Thanks again -  
Stefano

On Nov 23, 2006, at 9:46 AM, Huiqun Zhou wrote:

> Dear list users,
>
> 10 days ago, I checked out the cvs version and compared
> the speed of both versions against the same test case on
> same machine.
>
> pwscf was compiled using Intel Fortran 9.0 for x86_64, MPI
> was Intel MPI-2 2.0, just the same environment for generating
> the results of my previous tests on AMD opteron 285, Intel
> Xeon 5060, 5140, 5150 platforms that I posted to this forum.
>
> This test was carried on a Intel 5050 machine (dempsey 3.0GHz/ 
> 667MHz, 4GB memory). As my previous tests, the test case is still  
> the one to calculate total energy of MgAl2O4 with calcium ferric  
> structure, and 28 atoms in the unit cell. Here are the numbers:
>
> (1) V3.1.1
> 1 core : 8m10s (8m09.52s)
> 2 cores: 4m57s (4m52.95s)
> 4 cores: 2m23s (2m17.68s)
>
> (2) V3.2 (cvs, about 10 days ago)
> 1 core : 9m29.95s (9m11.09s)
> 2 cores: 6m03.24s (5m26.85s)
> 4 cores: 2m35.26s (2m04.52s)
>
> There are two problems here:
> (1) The differences between wall time and CPU time with version
>  3.1.1 is small and seems reasonable while that between the two   
> with cvs version is relatively large. Why?
> (2) Version 3.1.1 is much faster than the cvs version as the former
>  took only 13 scf iterations to reach convergence while the latter
>  needed 16 iterations.
>
> Of course, it's just a cvs version and development is in progress.
> I hope that developers have already noticed the difference.
>
> Thanks to all developers for their great effort!
>
>
> Huiqun Zhou
>
>
>
>
>
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> Pw_forum at pwscf.org
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---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center -  
Trieste
[+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)

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