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

[Minoru Otani]

Dear Paolo

Thanks you for working on this problem. 
I confirmed that your final version is working well (serial, MPI, MPI+OpenMP).

Best regards,
Mionru

> On Nov 3, 2015, at 12:15 AM, Paolo Giannozzi <p.giannozzi at gmail.com> wrote:
> 
> I tried omp_set_nested, but it doesn't seem to work (or more likely, I do not know how to make it work). So we have to keep a thread-safe version of cft_1z without internal OpenMP parallelization. I had hoped to merge FFTs used by esm.f90 with the general FFT, but it seems preferrable to postpone any action and to wait for further develoments in FFTs+OpenMP.
> 
> Unless other problems emerge, I am going to commit the attached version, which should solve compilation problems but not introduce OpenMP problems
> 
> Paolo
> 
> On Mon, Nov 2, 2015 at 9:36 AM, Andrea Ferretti <andrea.ferretti at nano.cnr.it> wrote:
> 
> 
> Hi all,
> 
> 
> 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.
> 
> 
> just a side question: my understanding of nested openmp loops is that if omp_nested is set to false (call omp_set_nested(.false.)) inner loops are disregarded...
> is this correct ? if so, couldn't one rely on this to sort out the problem above ?
> 
> take care
> Andrea
> 
> 
> 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
> <esm.f90>_______________________________________________
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> 
> 
> -- 
> Andrea Ferretti, PhD
> S3 Center, Istituto Nanoscienze, CNR
> via Campi 213/A, 41125, Modena, Italy
> Tel: +39 059 2055322;  Skype: andrea_ferretti
> URL: http://www.nano.cnr.it
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> 
> 
> -- 
> Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
> <esm.f90>_______________________________________________
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