<div dir="auto"><div>If you look at the output you provided, each local copy of H and S is 3Gb. Adding another 3Gb for luck suggests that you would need about 360 Gb, assuming that you are only running on k-point with 36 cores.<br><br>This guess indicates that you should be OK, but do your nodes really have 10Gb/core? That would be unusually large.</div><div dir="auto"><br></div><div dir="auto">Also, 36 cores is really small, a point that Peter made some time ago. 120-256.<br><div data-smartmail="gmail_signature" dir="auto">--<br>Professor Laurence Marks (Laurie)<br>Department of Materials Science and Engineering, Northwestern University<br><a href="http://www.numis.northwestern.edu" target="_blank" rel="noreferrer">www.numis.northwestern.edu</a><br>"Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi</div><br><div class="gmail_quote" dir="auto"><div dir="ltr" class="gmail_attr">On Tue, Jul 4, 2023, 10:02 Ilias, Miroslav <<a href="mailto:M.Ilias@gsi.de" target="_blank" rel="noreferrer">M.Ilias@gsi.de</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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<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" rel="noreferrer noreferrer" target="_blank">
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>
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