The ABINIT Users Mailing List ( CLOSED )

[Latévi Max LAWSON DAKU <Max.Lawson@unige.ch>]

On 22. 11. 09 05:44, 6671011@163.com wrote:
> Dear Max,
>   
Dear Guangfu Luo,

>   
>    If you doubt the compilation, I will suggest you to run the autotests first.
>   

I thank you a lot for your answer and suggestions. I already ran
some of the "tests_*" tests (serial, abinis) and the results seemed
ok.

Best regards,
Max


> Guangfu Luo
>
> ----------------------------------------------------------------------------------------------------
> Dear Abinit users,
>
> I'm writing to ask for some advices for performing ground-state
> calculations on a large-cell system, using NCs PSPs. Here are a
> few characteristics of the system.
>
> - the primitive cubic cell contains 324 atoms, generated using
> symmetry operations from 29 atoms.
>
> - the systems is spin-polarised: (nband, nsppol)=(600, 2)
>
> I would like to use the band/FFT/k-point parallelisation, and several
> distributions have been proposed for the number of processors.
> The distributions retained read (npkpt, npband, npfft)=(2, 150, x),
> with x a positive integer.
>
> But the calculations tend to be extremely slow even when using
> 3000 cpus. In this last case, the code actually segfaults after having
> output:
>
> ITER STEP NUMBER 1
> vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 0 1
> **** In vtorho for isppol= 1
> starting lobpcg, with nblockbd,mpi_enreg%nproc_band 1 150
> condition number of the Gram matrix= 59476636.484308563
> Lobpcgccwf: restart performed
>
> The compilation perhaps went wrong... The machine on which I would
> like to perform the calculations is a Cray XT5. I've compiled ABINIT/5.8.4p
> with MPI and ScaLAPACK enabled, using the linalg library shipped
> with ABINIT. I'm going to try to recompile it using an other linalg library. 
>
> I thank you in advance for your helps and/or advices
>
> Best regards,
> Max
>
> --
> ***********************************************
> Latevi Max LAWSON DAKU
> Universite de Geneve - Sciences II
> 30, quai Ernest-Ansermet CH-1211 Geneve 4 Switzerland 
> Tel: (41) 22/379 6548 ++ Fax: (41) 22/379 6103
> ***********************************************
>
>   

--
***********************************************
Latevi Max LAWSON DAKU
Universite de Geneve - Sciences II
30, quai Ernest-Ansermet  
CH-1211 Geneve 4 
Switzerland 

Tel: (41) 22/379 6548 ++ Fax: (41) 22/379 6103
***********************************************