[Wien] NMATMAX

[Maciej Polak]

Everything is OK, that only means that you have a complex calculation, 
in which case the NMATMAX is in addition reduced by sqrt(2), so you have 
13000*sqrt(36/2)=55154. You should read the users guide, its all there 
(page 213).
Try 64 cores.

Best regards

Maciej Polak


On 07/12/2016 08:26 PM, Luis Ogando wrote:
> Dear Polak,
>
>    Thank you for your response.
>    In fact, I am using only one k-point with in a 36 processors MPI 
> calculation. In this case, I should have the matrix size limited to 
> 13000 (NMATMAX) x sqrt(36) = 78000, but I am getting "MATRIX SIZE" = 
> 55150. What am I still missing ? Is NMATMAX defined in another place ?
>    Thank you again.
>    All the best,
>              Luis
>
>
>
> 2016-07-12 15:11 GMT-03:00 Maciej Polak <maciej.polak at pwr.edu.pl 
> <mailto:maciej.polak at pwr.edu.pl>>:
>
>     The NMATMAX you have defined in your param.inc is the maximum size
>     for a non mpi parallel calculation. If you use MPI, then the
>     NMATMAX will be automatically increased by sqrt(nmpi). So if you
>     want to increase your matrix size, the best way is to use mpi
>     parallel execution. Simply increasing NMATMAX and recompiling
>     lapw1 and then running it without mpi may lead to unrealistically
>     high computational time.
>     And yes, the NMATMAX is really limiting the effective the RKmax,
>     as you need more matrix elements to represent a bigger basis set.
>
>     Best regards
>
>     Maciej Polak
>
>
>     On 07/12/2016 07:53 PM, Luis Ogando wrote:
>>     Dear Wien2k community,
>>
>>        I am calculating a compound with H atoms. Due to this, I used
>>     RKmax = 3.0 as recommended in the Wien2k homepage.
>>        The calculating run without a problem, but I got :
>>
>>     :WARN :      WARNING: RKmax reduced due to NMATMAX
>>
>>        In $WIENROOT/SRC_lpaw1/param.inc I have NMATMAX=13000 and, to
>>     my surprise, I also have :
>>
>>     :RKM  : MATRIX SIZE 55150LOs: 295 RKM= 2.38  WEIGHT= 1.00  PGR:
>>
>>     when I was expecting MATRIX SIZE <= NMATMAX
>>        I would like to get an effective RKmax=3.0 for testing
>>     convergence and to get it I was thinking in changing NMATMAX in 
>>     $WIENROOT/SRC_lpaw1/param.inc and recompiling the SRC_lapw1
>>     directory.
>>        Well, as I am not sure if NMATMAX is really limiting the
>>     effective RKmax, I would like to know what I misunderstood and
>>     what is the correct procedure to increase the effective RKmax.
>>        Thank you for your attention !
>>        All the best,
>>                           Luis
>>
>>
>>
>>
>>
>>
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