The ABINIT Users Mailing List ( CLOSED )

[Xavier Gonze <xavier.gonze@uclouvain.be>]

Dear Carl,

At least, you should not use the compiler Intel 10.0 : it is buggy.
You should switch to Intel 10.1 .
(Of course this does not mean that your problem is due to this).
And I do not understand why you combine 5.6.4 and 5.4.4...

Xavier

On 06 Jan 2009, at 22:34, greeff@lanl.gov wrote:

> Sorry if this a repetition. I tried to post before, but I don't see  
> that it
> showed up. I was having a problem with convergence of the parallel  
> code, and
> saw this thread, so I did some tests of the ecutsm option. The  
> result is that
> there is an interaction of ecutsm /= 0 and wfotpalg = 4 that causes  
> the
> problem. The problem occurs with parallel over band/fft, parallel  
> over k-pt,
> and serial runs.
>
> My test case is for bct Sn, using a homegrown PAW from the Holzwarth  
> code. I am
> using abinit version 5.6.4, except the serial tests use 5.4.4. The  
> compiler is
> intel 10.0.023 with openmpi. I can provide full input files if  
> desired.
>
> This table summarizes the results. The number of iterations given is  
> what is
> required for convergence with toldfe  1.0d-6. The entries with >n  
> never
> converged to this tolerance.
>
> parallel ecutsm wfoptalg iter
>
> band       1.0      4     >30
> band       0.0      4      6
> k-pt       1.0      4     >30
> k-pt       0.0      4      6
> k-pt       1.0     10      6
> k-pt       0.0     10      6
> serial     1.0     10      7
> serial      1.0      4    >12
>
> The last serial run needed me to set fftalg 401, which wasn't used  
> in the other
> serial run. (It was used in all the parallel runs).
>
> Carl Greeff