[Q-e-developers] Something wrong due to the esm module

[Minoru Otani]

Hi Paolo,

I confirmed that the esm.f90 at October 27 does not work properly. In this file, you removed 
the function pointer part. I understand that you are trying to avoid the annoying compilation 
error on a certain version of compiler. I will modify this version accordingly.

Regarding the latest your modification (esm.f90 at October 28), we should not move the esm_cft
to cft_1z. Because in the ESM, I did OMP parallelization outside the g_parallel loop (see lines from
439 to 481, I’m referring the file at October 29). When we use FFTW and OPENMP, the cft_1z
is parallelized again inside the subroutine. Thus this structure is nested by OpenMP parallelization.

A few years ago, somebody experienced an error originated from this nesting structure. So I made
a new 1D FFT routine in which all calculations will be done by serial process. 

Best regards,
Minoru

On Oct 28, 2015, at 7:09 PM, Paolo Giannozzi <p.giannozzi at gmail.com> wrote:

> 
> 
> On Mon, Oct 26, 2015 at 11:30 PM, Filippo SPIGA <filippo.spiga at quantum-espresso.org> wrote:
> 
> I confirm the files compiles
> 
> ... but it doesn't work. Here attached a version that compiles and doesn't use "esm_cft" but the same cft_1z of all other codes. The example seems to work. Minoru, could you please verify if it works in some realistic case and if there are any problems with FFT initialization,and openmp? (I remember that the previous version of ESM had a different logic for OpenMP parallelization of FFT with respect to the one used in all other codes, but it seems to me that now it uses the same logic)
> 
> Paolo
> 
> -- 
> Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
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