<div dir="ltr"><div><div><div> 0K ! Now it is clear !<br></div> Thank you very much !<br></div> All the best,<br></div> Luis<br><br><br></div><div class="gmail_extra"><br><div class="gmail_quote">2016-07-12 15:35 GMT-03:00 Maciej Polak <span dir="ltr"><<a href="mailto:maciej.polak@pwr.edu.pl" target="_blank">maciej.polak@pwr.edu.pl</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div bgcolor="#FFFFFF" text="#000000">
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).<br>
Try 64 cores.<br>
<br>
Best regards<span class="HOEnZb"><font color="#888888"><br>
<br>
Maciej Polak</font></span><div><div class="h5"><br>
<br>
<br>
<div>On 07/12/2016 08:26 PM, Luis Ogando
wrote:<br>
</div>
<blockquote type="cite">
<div dir="ltr">
<div>
<div>
<div>
<div>
<div>Dear Polak,<br>
<br>
</div>
Thank you for your response.<br>
</div>
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 ?<br>
</div>
Thank you again.<br>
</div>
All the best,<br>
</div>
Luis<br>
<br>
<br>
</div>
<div class="gmail_extra"><br>
<div class="gmail_quote">2016-07-12 15:11 GMT-03:00 Maciej Polak
<span dir="ltr"><<a href="mailto:maciej.polak@pwr.edu.pl" target="_blank">maciej.polak@pwr.edu.pl</a>></span>:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div bgcolor="#FFFFFF" text="#000000"> 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.<br>
And yes, the NMATMAX is really limiting the effective the
RKmax, as you need more matrix elements to represent a
bigger basis set.<br>
<br>
Best regards<br>
<br>
Maciej Polak
<div>
<div><br>
<br>
<div>On 07/12/2016 07:53 PM, Luis Ogando wrote:<br>
</div>
</div>
</div>
<blockquote type="cite">
<div>
<div>
<div dir="ltr">
<div>
<div>
<div>
<div>
<div>
<div>
<div>
<div>
<div>Dear Wien2k community,<br>
<br>
</div>
I am calculating a compound
with H atoms. Due to this, I used
RKmax = 3.0 as recommended in the
Wien2k homepage.<br>
</div>
The calculating run without a
problem, but I got :<br>
<br>
:WARN : WARNING: RKmax reduced
due to NMATMAX<br>
<br>
</div>
In $WIENROOT/SRC_lpaw1/param.inc I
have NMATMAX=13000 and, to my
surprise, I also have :<br>
<br>
:RKM : MATRIX SIZE 55150LOs: 295
RKM= 2.38 WEIGHT= 1.00 PGR:<br>
<br>
</div>
when I was expecting MATRIX SIZE <=
NMATMAX<br>
</div>
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.<br>
</div>
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.<br>
</div>
Thank you for your attention !<br>
</div>
All the best,<br>
</div>
Luis<br>
<br>
<br>
<div>
<div>
<div>
<div>
<div>
<div><br>
<br>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
<br>
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