[Pw_forum] NEC MathKeisan

[Guido Roma]

On Tue, 2006-05-16 at 12:29 -0400, wlyim at puccini.che.pitt.edu wrote:
> Dear all,
> 
> I am trying to test PWscf on NEC machine, using MathKeisan library. But in
> the make.sys, which was generated by "configure.old sxcross", it stated
> that the fft library of Mathkeisan (version <= 1.4, zzfft3d) is buggy.
> 

Hello, 

the problem was submitted long ago to the NEC people and, as far as I
know, it should have been corrected in the 1.5 version of MathKeisan.
The way to check it is easy: if example01 is ok (Cu and Ni having smooth
FFT grid), then it is ok.
Nevertheless I suggest that you use the ASL library for FFT, which is
faster. I have just downloaded the fresh 3.1 version of espresso and it
compiled out of the box with "configure.old sxcross;make pw".  
The first examples I run are fine.
It should also work in parallel for NEB images (I tested it on some
intermediate 3.1 cvs version) with "configure.old sxpara".
It should also work (but I did not test it) for parallelism on k-points;
in this case, however, performances are probably not so satisfactory,
due to unvectorized sections of v_of_rho.

Guido

-- 
Guido Roma <roma${at}cea.fr> -- CEA-Saclay - DEN/DMN/SRMP Bat.520/130
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