<div dir="auto"><div>Are you using mpi? If so, what flavor?</div><div dir="auto"><br></div><div dir="auto"><a href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2018-November/028824.html">http://zeus.theochem.tuwien.ac.at/pipermail/wien/2018-November/028824.html</a><br><br><div data-smartmail="gmail_signature" dir="auto">_____<br>Professor Laurence Marks<br>"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi<br><a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a></div><br><div class="gmail_quote" dir="auto"><div dir="ltr">On Wed, Nov 28, 2018, 6:41 AM Coriolan TIUSAN <<a href="mailto:coriolan.tiusan@phys.utcluj.ro">coriolan.tiusan@phys.utcluj.ro</a> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Dear wien2k users,<br>
<br>
I am running wien 18.2 on Ubuntu 18.04 , installed on a HP station: <br>
64GB,  Intel® Xeon(R) Gold 5118 CPU @ 2.30GHz × 48.<br>
<br>
The fortran compiler/math library are ifc and intel mkl library. For <br>
parallel execution I have MPI+SCALAPACK, FFTW.<br>
<br>
For parallel execution  (-p options +.machines), I have dimensioned <br>
NMATMAX/NUME according to user guide. Therefore, standard calculations <br>
in SCF loops turn well, without any memory paging issues, about 90% of <br>
physical RAM being used.<br>
<br>
However, in supercells, once getting case.vector files,  when <br>
calculating bands (lapw1c -bands  -p) with fine k structure (e.g. above <br>
150-200k on line X-G-X), necessary because I am looking to small Rashba <br>
shifts at metel-insulator interfaces...all available physical memory <br>
plus a huge amount of swap (>100G) are filled/used...<br>
<br>
Any suggestion/ideea for overcoming this issue...without adding <br>
additional RAM?<br>
<br>
Why in lapw1 -p for selfonsistance memory looks enough while with switch <br>
-band overload memory?<br>
<br>
With thanks in advance,<br>
<br>
C. Tiusan<br>
<br>
<br>
<br>
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</blockquote></div></div></div>