<html><head></head><body><div style="color:#000; background-color:#fff; font-family:標楷體, dfkai-sb;font-size:16px"><div id="yiv7271746077"><div id="yui_3_16_0_ym19_1_1510062214769_7530"><div style="color:#000;background-color:#fff;font-family:標楷體, dfkai-sb;font-size:16px;" id="yui_3_16_0_ym19_1_1510062214769_7529"><div id="yiv7271746077yui_3_16_0_ym19_1_1510062214769_3794"><span id="yiv7271746077yui_3_16_0_ym19_1_1510062214769_3879">Thank you Sir,</span></div><div id="yiv7271746077yui_3_16_0_ym19_1_1510062214769_3856"><span><br clear="none"></span></div><div dir="ltr" id="yiv7271746077yui_3_16_0_ym19_1_1510062214769_3878"><div dir="ltr" id="yui_3_16_0_ym19_1_1510062214769_7834"><span id="yiv7271746077yui_3_16_0_ym19_1_1510062214769_3989">runsp_lapw -it gave me an error: foreach. So I am running with runsp_lapw .... script. <br></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1510062214769_7754"><span id="yiv7271746077yui_3_16_0_ym19_1_1510062214769_3989"><br></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1510062214769_7755"><span id="yiv7271746077yui_3_16_0_ym19_1_1510062214769_3989">If I run it with Rkmax=6 then it does not show me any warning. At the FAQ of Wienk page standard RMT for O is 6.5 but it also gave me RKmax reduced warning.<br></span></div></div> <div class="yiv7271746077qtdSeparateBR" id="yui_3_16_0_ym19_1_1510062214769_7722"><br clear="none"><div dir="ltr" id="yui_3_16_0_ym19_1_1510062214769_7979">If someone advises me that I can take RKMAX=6 for O2 system then only I can proceed.</div><div dir="ltr" id="yui_3_16_0_ym19_1_1510062214769_7999"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1510062214769_8019">I do not have any good facility.</div><div dir="ltr" id="yui_3_16_0_ym19_1_1510062214769_8020"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1510062214769_8054"><br></div><div dir="ltr"><br></div></div></div></div></div><div class=".yiv7271746077yahoo_quoted"> <div style="font-family:標楷體, dfkai-sb;font-size:16px;"> <div style="font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif;font-size:16px;"> <div class="qtdSeparateBR"><br><br></div><div class="yiv7271746077yqt6058010891" id="yiv7271746077yqt88106"><div dir="ltr"><font size="2" face="Arial"> On Tuesday, 7 November 2017 6:59 PM, Gavin Abo <gsabo@crimson.ua.edu> wrote:<br clear="none"></font></div> <br clear="none"><br clear="none"> <div class="yiv7271746077y_msg_container"><div id="yiv7271746077"><div>
<div>To make that calculation feasible, it looks like you need a
better computing system like a small cluster and mpi.</div>
<div>If ~8 GB is your total RAM, keep in mind that the Linux operating
might use around 1 GB. Using top [
<a rel="nofollow" shape="rect" class="yiv7271746077moz-txt-link-freetext" target="_blank" href="https://superuser.com/questions/282867/why-does-the-memory-usage-in-top-not-add-up">https://superuser.com/questions/282867/why-does-the-memory-usage-in-top-not-add-up</a>
] or a system monitor [
<a rel="nofollow" shape="rect" class="yiv7271746077moz-txt-link-freetext" target="_blank" href="https://askubuntu.com/questions/29757/what-can-replace-system-monitoring-in-the-top-gnome-panel-in-unity">https://askubuntu.com/questions/29757/what-can-replace-system-monitoring-in-the-top-gnome-panel-in-unity</a>
], you can check for any unnecessary processes and kill them to
try to gain back more "free" memory. Though, while this might
help a little with memory, it likely won't help with the speed
issue.</div>
<div>For speed, you likely need mpi or iterative diagonalization. Are
using iterative diagonalization (runsp -it) as was mentioned
before:<br clear="none">
</div>
<div><a rel="nofollow" shape="rect" class="yiv7271746077moz-txt-link-freetext" target="_blank" href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2017-November/027303.html">http://zeus.theochem.tuwien.ac.at/pipermail/wien/2017-November/027303.html</a></div>
<div>If none of that helps, it looks like your stuck with doing less
accurate calculations using small RKmax values.<br clear="none">
</div>
<div class="yiv7271746077yqt9536793389" id="yiv7271746077yqtfd69824"><div class="yiv7271746077moz-cite-prefix">On 11/6/2017 9:24 AM, chin Sabsu wrote:<br clear="none">
</div>
<blockquote type="cite">
<div style="color:#000;background-color:#fff;font-family:標楷體, dfkai-sb;font-size:16px;">
<div id="yiv7271746077yui_3_16_0_ym19_1_1509984644275_3836">Thank you Sir,</div>
<div id="yiv7271746077yui_3_16_0_ym19_1_1509984644275_3665"><br clear="none">
</div>
<div id="yiv7271746077yui_3_16_0_ym19_1_1509984644275_3666"><br clear="none">
</div>
<div dir="ltr" id="yiv7271746077yui_3_16_0_ym19_1_1509984644275_3698">As per
memory test, I got the figure: 46743 it means ~4.5 GB RAM is
enough to run the case. But my system is having ~8 GB RAM:</div>
<div dir="ltr" id="yiv7271746077yui_3_16_0_ym19_1_1509984644275_3975"> <br clear="none">
</div>
<div dir="ltr" id="yiv7271746077yui_3_16_0_ym19_1_1509984644275_3939">7.6 GiB<br clear="none">
</div>
<div dir="ltr" id="yiv7271746077yui_3_16_0_ym19_1_1509984644275_3664"><span id="yiv7271746077yui_3_16_0_ym19_1_1509984644275_3925">Intel® Core™
i5-3570K CPU @ 3.40GHz × 4 <br clear="none">
</span></div>
<div dir="ltr" id="yiv7271746077yui_3_16_0_ym19_1_1509984644275_3912"><span id="yiv7271746077yui_3_16_0_ym19_1_1509984644275_4038">Intel® Ivybridge
Desktop <br clear="none">
</span></div>
<div dir="ltr" id="yiv7271746077yui_3_16_0_ym19_1_1509984644275_3977"><span><br clear="none">
</span></div>
<div dir="ltr" id="yiv7271746077yui_3_16_0_ym19_1_1509984644275_4039"><span><br clear="none">
</span></div>
<div dir="ltr" id="yiv7271746077yui_3_16_0_ym19_1_1509984644275_4046"><span id="yiv7271746077yui_3_16_0_ym19_1_1509984644275_4049">Dear </span><span id="yiv7271746077yui_3_16_0_ym19_1_1509984644275_4050">Lyudmila Dobysheva</span></div>
<div dir="ltr" id="yiv7271746077yui_3_16_0_ym19_1_1509984644275_4990"><span id="yiv7271746077yui_3_16_0_ym19_1_1509984644275_4050"><br clear="none">
</span></div>
<div dir="ltr" id="yiv7271746077yui_3_16_0_ym19_1_1509984644275_4114"><span id="yiv7271746077yui_3_16_0_ym19_1_1509984644275_4115">I increase </span>NMATMAX
upto45000 and NUME at 10000. At this value, it gave me lapw1
error while at <span id="yiv7271746077yui_3_16_0_ym19_1_1509984644275_4365"></span>NMATMAX
(NUME)=35000(8000) it taking too much time and even after
three hrs lapw1 is running.<br clear="none">
</div>
<div dir="ltr" id="yiv7271746077yui_3_16_0_ym19_1_1509984644275_3978"><span id="yiv7271746077yui_3_16_0_ym19_1_1509984644275_4093"></span></div>
<div dir="ltr" id="yiv7271746077yui_3_16_0_ym19_1_1509984644275_4103"><span><br clear="none">
</span></div>
<div dir="ltr" id="yiv7271746077yui_3_16_0_ym19_1_1509984644275_4109"><span id="yiv7271746077yui_3_16_0_ym19_1_1509984644275_4508">I want to keep
consistent RKMAX with the literature. Otherwise, my job is
to calculate the thermodynamic stability and for the same, I
need the cohessive energy of O also.</span></div>
<div dir="ltr" id="yiv7271746077yui_3_16_0_ym19_1_1509984644275_4918"><span id="yiv7271746077yui_3_16_0_ym19_1_1509984644275_4508"><br clear="none">
</span></div>
<div dir="ltr" id="yiv7271746077yui_3_16_0_ym19_1_1509984644275_4774"><span id="yiv7271746077yui_3_16_0_ym19_1_1509984644275_4508"><br clear="none">
</span></div>
<div dir="ltr" id="yiv7271746077yui_3_16_0_ym19_1_1509984644275_4917"><span id="yiv7271746077yui_3_16_0_ym19_1_1509984644275_4508"><br clear="none">
</span></div>
<div dir="ltr" id="yiv7271746077yui_3_16_0_ym19_1_1509984644275_4916"><span id="yiv7271746077yui_3_16_0_ym19_1_1509984644275_4508">Can I use RKmax
6.0 for O2 and for others I am tacking 7. If not then what
should I do to run this O2 system?</span></div>
<div dir="ltr" id="yiv7271746077yui_3_16_0_ym19_1_1509984644275_4913"><span id="yiv7271746077yui_3_16_0_ym19_1_1509984644275_4508"><br clear="none">
</span></div>
<div dir="ltr" id="yiv7271746077yui_3_16_0_ym19_1_1509984644275_4914"><span id="yiv7271746077yui_3_16_0_ym19_1_1509984644275_4508"><br clear="none">
</span></div>
<div dir="ltr" id="yiv7271746077yui_3_16_0_ym19_1_1509984644275_4915"><span id="yiv7271746077yui_3_16_0_ym19_1_1509984644275_4508">Chin<br clear="none">
</span></div>
</div>
</blockquote>
</div></div></div><div class="yiv7271746077yqt9536793389" id="yiv7271746077yqtfd19097">_______________________________________________<br clear="none">Wien mailing list<br clear="none"><a rel="nofollow" shape="rect" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br clear="none"><a rel="nofollow" shape="rect" target="_blank" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br clear="none">SEARCH the MAILING-LIST at: <a rel="nofollow" shape="rect" target="_blank" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br clear="none"></div><br clear="none"><br clear="none"></div></div> </div> </div> </div></div></body></html>