<html>
<head>
<style>
.hmmessage P
{
margin:0px;
padding:0px
}
body.hmmessage
{
FONT-SIZE: 10pt;
FONT-FAMILY:Tahoma
}
</style>
</head>
<body class='hmmessage'>
<style>.hmmessage P{margin:0px;padding:0px}body.hmmessage{FONT-SIZE: 10pt;FONT-FAMILY:Tahoma}</style>Dear all,<br><br>Thanks to the help of Axel Kohlmeyer
and <a name="9302"></a>
Paolo Giannozzi. I could calculate with high efficiency when using 30-40 k-points.<br> <br>I compile Q-E on my cluster with 10.1.015 vision of intel compilers successfully and correctly. Now my cluster can calculate <br>very fast when calculating the structure relaxtion with 30-40 k-points. But on my cluster which has 5 quad-core CPU, I must <br>using 20 pools to get the highest CPU usage (most of time 90%+, but it's unstable. 70%+ in average was shown by 'sar' <br>command). Thanks to Axel's advices, I set the environmental variable OMP_NUM_THREADS=1. The CPU usage in every 5 computers was always the same case. The calculation can be achieved fast.<br>If I using 10 or 5 pools the CPU usage can't reach that high. Is this up to snuff?<br><br>After testing the lattice optimizations, another questions rises. I need to calculate the surface structure with gamma point only, because of the system composed of ~80 atoms ( scientists always calculate gamma point optimization in my area of researching). But when I calculate the surface structure with gamma point only, I couldn't use many pools. Therefore the cpu usage for gamma point calculation is coming down, about ~20% again. How could I calculation with a high cpu useage?<br><br>Thank you for reading.<br><br>regards, <br><br><font size="4"><span style="font-family: Lucida Handwriting,Cursive;">Vega Lew</span></font><br>PH.D Candidate in Chemical Engineeringhh<br>State Key Laboratory of Materials-oriented Chemical Engineering<br>College of Chemistry and Chemical Engineering<br>Nanjing University of Technology, 210009, Nanjing, Jiangsu, China<br /><hr />Invite your mail contacts to join your friends list with Windows Live Spaces. It's easy! <a href='http://spaces.live.com/spacesapi.aspx?wx_action=create&wx_url=/friends.aspx&mkt=en-us' target='_new'>Try it!</a></body>
</html>