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<p>Greetings,</p>
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<p>I have the big system of <a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg22609.html" class="OWAAutoLink">
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg22609.html</a> .</p>
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<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>
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<p>Now I am looking for a method for estimating the total memory consumption, --mem.</p>
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<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>
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<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>
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</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>
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<p><span style="font-family:monospace"><span style="font-family:monospace">Miro<br>
</span> <br>
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