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<p>x lapw1 -nmat_only</p>
<p><br>
</p>
<p>can be run quickly after init_lapw. It runs in fractions of
seconds on the frontend and just determines the matrix size and
prints it into case.nmat_only .</p>
<p><br>
</p>
<p>From the matrix size and the knowledge if you have inversion or
not (case.in1 or in1c) you can estimate the total memory, and also
estimate how many cores you should use.</p>
<p><br>
</p>
<p>You have NMAT~84000 and no inversion. Memory: 10^5 * 10^5 *16 ~
10^11 bytes ~ 100 GB for one matrix.</p>
<p><br>
</p>
<p>One needs approximately 3-4 such matrices, so I would request so
many nodes that you have at least 400 GB available. Usually you
don't have this on one node.In addition, one node is much too slow
for this. <br>
</p>
<p>As I said before, you want sub-matrices bigger than ~2000, but
also not larger than something like 8000.</p>
<p>Thus you need at least 10x10=100 cores (if they have enough
memory; and adapt the number to a multiple of your cores/node (36
* 3 ??), but much better 20x20 or even 30x30 cores. <br>
</p>
<p><br>
</p>
<p><br>
</p>
<div class="moz-cite-prefix">Am 04.07.2023 um 17:01 schrieb Ilias,
Miroslav:<br>
</div>
<blockquote type="cite"
cite="mid:5e098c61fedc494a8194df656e694b65@gsi.de">
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dir="ltr">
<p>Greetings,</p>
<p><br>
</p>
<p>I have the big system of <a
href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg22609.html"
class="OWAAutoLink moz-txt-link-freetext"
moz-do-not-send="true">
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg22609.html</a>
.</p>
<p><br>
</p>
<p>After fixing the proper openmpi compilation of wien2k I
proceed further into the lapw1_mpi module. But here I got the
error "<span style="font-family:monospace"><span
style="color:#000000;background-color:#ffffff;">xxmr2d:out
of memory</span></span>" for SBATCH parameters N=1, n=36
(that is 36 MPI threads), and <span
style="font-family:monospace">
<span style="color:#000000;background-color:#ffffff;">--mem=450GB</span>.<br>
</span></p>
<p><br>
</p>
<p>Now I am looking for a method for estimating the total memory
consumption, --mem.</p>
<p><br>
</p>
<p>In the <span style="font-family:monospace"><span
style="font-family:monospace"><span
style="color:#ffffff;background-color:#000000;">TsOOQg.output1_1</span>
file I see some info about memory spending in MB...Would
it be please possible to estimate the SBATCH memory need
from this info ?</span></span></p>
<p><span style="font-family:monospace"><span
style="font-family:monospace"><br>
</span></span></p>
<p><span style="font-family:monospace"><span
style="font-family:monospace"><br>
</span></span></p>
<p><span style="font-family:monospace"><span
style="font-family:monospace"><br>
</span></span></p>
<p><span style="font-family:monospace"><span
style="font-family:monospace"><span
style="font-family:monospace"><span
style="color:#000000;background-color:#ffffff;">MPI-parallel
calculation using 36 processors
</span><br>
Scalapack processors array (row,col): 6 6 <br>
Matrix size 84052 <br>
Optimum Blocksize for setup 124 Excess % 0.428D-01 <br>
Optimum Blocksize for diag 30 Excess % 0.143D-01 <br>
Base Blocksize 64 Diagonalization 32 <br>
allocate H 2997.6 MB dimensions
14016 14016 <br>
allocate S 2997.6 MB dimensions
14016 14016 <br>
allocate spanel 13.7 MB dimensions
14016 64 <br>
allocate hpanel 13.7 MB dimensions
14016 64 <br>
allocate spanelus 13.7 MB dimensions
14016 64 <br>
allocate slen 6.8 MB dimensions
14016 64 <br>
allocate x2 6.8 MB dimensions
14016 64 <br>
allocate legendre 89.0 MB dimensions
14016 13 64 <br>
allocate al,bl (row) 4.7 MB dimensions
14016 11 <br>
allocate al,bl (col) 0.0 MB dimensions
64 11 <br>
allocate YL 3.4 MB dimensions
15 14016 1 <br>
number of local orbitals, nlo (hamilt) 1401 <br>
allocate YL 20.5 MB dimensions
15 84052 1 <br>
allocate phsc 1.3 MB dimensions
84052</span></span></span></p>
<p><span style="font-family:monospace"><span
style="font-family:monospace"><span
style="font-family:monospace"><span
style="font-family:monospace"><span
style="color:#000000;background-color:#ffffff;">Time
for al,bl (hamilt, cpu/wall) : 24.49
24.82
</span><br>
Time for legendre (hamilt, cpu/wall) : 5.19
5.21<br>
<br>
<br>
</span>And <span style="font-family:monospace"><span
style="color:#ffffff;background-color:#000000;">lapw1.error
</span>: <br>
</span><br>
</span><span style="font-family:monospace"><span
style="color:#000000;background-color:#ffffff;">**
Error in Parallel LAPW1
</span><br>
** LAPW1 STOPPED at Tue 04 Jul 2023 10:36:17 AM CEST <br>
** check ERROR FILES! <br>
Error in LAPW1<br>
<br>
</span>Best,</span></span></p>
<p><span style="font-family:monospace"><span
style="font-family:monospace"><br>
</span></span></p>
<p><span style="font-family:monospace"><span
style="font-family:monospace">Miro<br>
</span> <br>
</span><br>
</p>
<p><br>
</p>
<p><br>
</p>
<p><br>
</p>
<p><br>
</p>
</div>
<br>
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<pre class="moz-signature" cols="72">--
-----------------------------------------------------------------------
Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
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