<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=us-ascii">
</head>
<body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">
Dear Molpro gurus:
<div class=""><br class="">
</div>
<div class="">What would be sensible values for --tuning-mpplat and --tuning-mppspeed between cluster nodes with an Infiniband 4-lane QDR (fully nonblocking) interconnect? </div>
<div class=""><br class="">
</div>
<div class="">What about FDR?</div>
<div class=""><br class="">
</div>
<div class="">The defaults in the distribution Linux/Intel binary are apparently</div>
<div class=""><br class="">
</div>
<div class="">--tuning-mpplat 3 and --tuning-mppspeed 1600</div>
<div class=""><br class="">
</div>
<div class="">The old <a href="http://mpptune.com" class="">mpptune.com</a> script (no longer included with M2015, presumably obsolete) give latencies WAY in excess of this, even when run within a single node.</div>
<div class=""><br class="">
</div>
<div class="">I tried running an 8-box job (water tetramer CCSD(T)-F12c/cc-pVQZ-F12, no symmetry, 8 processes per box, 2 threads each) with custom parameters </div>
<div class=""><br class="">
</div>
<div class="">--tuning-mpplat 1 and --tuning-mppspeed 7000</div>
<div class=""><br class="">
</div>
<div class="">(i.e., close to the theoretical hardware values)</div>
<div class=""><br class="">
</div>
<div class="">and am seeing about a 10% speedup in wall clock time, but presumably I am living dangerously here, as the true latency and bandwidth reflect software overheads...</div>
<div class=""><br class="">
</div>
<div class="">On the same question: what values are optimal for running all inside one box?</div>
<div class=""><br class="">
</div>
<div class="">Many thanks in advance!</div>
<div class="">Jan Martin</div>
<div class=""><br class="">
</div>
<div class="">
<div class="">
<div class="">
<div style="color: rgb(0, 0, 0); letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">
<div style="text-align: -webkit-auto; orphans: 2; widows: 2; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">
<div style="font-size: 11pt; margin: 0cm 0cm 0.0001pt;" class=""><font class="Apple-style-span" color="#1f497d" size="2"><span style="font-size: 8pt;" class="">*** "Computational quantum chemistry and more" ********* rMBP *************************************</span></font></div>
<div style="font-size: 11pt; margin: 0cm 0cm 0.0001pt;" class=""><b style="color: rgb(31, 73, 125); font-size: small;" class=""><span style="font-size: 8pt;" class="">Dr. Gershom (Jan M.L.) Martin</span></b><span style="color: rgb(31, 73, 125); font-size: 8pt;" class=""> |
Baroness Thatcher Professor of Chemistry</span></div>
<div style="font-size: 14px; margin: 0cm 0cm 0.0001pt;" class=""><font class="Apple-style-span" color="#1f497d" size="2"><span class="Apple-style-span" style="font-size: 15px;"><b class=""><span style="font-size: 8pt;" class="">Department of Organic Chemistry</span></b></span></font></div>
<div style="font-size: 11pt; margin: 0cm 0cm 0.0001pt;" class=""><font class="Apple-style-span" color="#1f497d" size="2"><b class=""><span style="font-size: 8pt;" class="">Weizmann Institute of Science</span></b><span style="font-size: 8pt;" class=""> | Kimmelman
Building, Room 361 | 76100 Re<u class="">h</u>ovot, ISRAEL</span></font></div>
<span style="font-size: 11px;" class=""><font class="Apple-style-span" color="#1f497d"><font class="Apple-style-span" color="#1f497d">Web:
<a href="http://compchem.me" class="">http://compchem.me</a> </font></font></span><span style="color: rgb(31, 73, 125); font-size: 11px; text-align: -webkit-auto;" class="">| Skype: gershom2112</span></div>
<div style="text-align: -webkit-auto; orphans: 2; widows: 2; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">
<div style="margin: 0cm 0cm 0.0001pt; font-size: 11pt;" class=""><font class="Apple-style-span" color="#1f497d" size="2"><span style="font-size: 8pt;" class=""><a href="mailto:gershom@weizmann.ac.il" class="">mailto:gershom@weizmann.ac.il</a> | </span></font></div>
<span class="Apple-style-span" style="font-size: 14px;">
<div style="font-family: Calibri, sans-serif; margin: 0cm 0cm 0.0001pt; font-size: 11pt;" class="">
<font class="Apple-style-span" color="#1f497d" size="2"><span style="font-size: 8pt;" class="">Office: +972-8-9342533 | Fax: +972-8-9343029 </span><span class="Apple-style-span" style="font-size: 11px;"> | Mobile: +972-50-5109635 </span></font></div>
<div class=""><font class="Apple-style-span" color="#1f497d" size="2"><span class="Apple-style-span" style="font-size: 11px;"><br class="">
</span></font></div>
</span></div>
<br class="Apple-interchange-newline" style="orphans: 2; widows: 2;">
</div>
<br class="Apple-interchange-newline">
<br class="Apple-interchange-newline">
</div>
<br class="">
</div>
</div>
</body>
</html>