<html><head></head><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:16px"><div id="yui_3_16_0_ym19_1_1475505524095_246028" dir="ltr">Dear Honorable <span style="color: rgb(77, 77, 77); font-family: Arial, Helvetica, sans-serif; font-size: 14px;" id="yui_3_16_0_ym19_1_1475505524095_246040">Quantum ESPRESSO developers,</span></div><div id="yui_3_16_0_ym19_1_1475505524095_248219" dir="ltr">I will be attending a computer hardware requirements meeting around October 20, 2016 (9:00 am – 1:00 pm) specifically to provide
recommendations/suggestions for hardware improvements path forward regarding
computational chemistry codes and algorithms.
Is there anything special that <span style="color: rgb(77, 77, 77); font-family: Arial, Helvetica, sans-serif; font-size: 14px;" id="yui_3_16_0_ym19_1_1475505524095_248439">Quantum ESPRESSO </span>is working on future releases in
QE 5.5.0(?) that may be of value to mention so we anticipate future
computational chemistry needs? I
currently use the following computer architectures on the Cray XC40
(http://ark.intel.com/products/81060/Intel-Xeon-Processor-E5-2698-v3-40M-Cache-2_30-GHz)
<o:p id="yui_3_16_0_ym19_1_1475505524095_248220"></o:p></div><div id="yui_3_16_0_ym19_1_1475505524095_248221">xxx<o:p id="yui_3_16_0_ym19_1_1475505524095_248222"></o:p></div><div id="yui_3_16_0_ym19_1_1475505524095_248223">Max Memory Size (dependent on memory type) 768 GB<o:p id="yui_3_16_0_ym19_1_1475505524095_248224"></o:p></div><div id="yui_3_16_0_ym19_1_1475505524095_248225">Memory Types DDR4
1600/1866/2133<o:p id="yui_3_16_0_ym19_1_1475505524095_248226"></o:p></div><div id="yui_3_16_0_ym19_1_1475505524095_248227">Max # of Memory Channels 4<o:p id="yui_3_16_0_ym19_1_1475505524095_248228"></o:p></div><div id="yui_3_16_0_ym19_1_1475505524095_248229">Max Memory Bandwidth 68
GB/s<o:p id="yui_3_16_0_ym19_1_1475505524095_248230"></o:p></div><div id="yui_3_16_0_ym19_1_1475505524095_248231"># of Cores 16<o:p id="yui_3_16_0_ym19_1_1475505524095_248232"></o:p></div><div id="yui_3_16_0_ym19_1_1475505524095_248233"># of Threads 32<o:p id="yui_3_16_0_ym19_1_1475505524095_248234"></o:p></div><div id="yui_3_16_0_ym19_1_1475505524095_248235">Processor Base Frequency 2.30
GHz<o:p id="yui_3_16_0_ym19_1_1475505524095_248236"></o:p></div><div id="yui_3_16_0_ym19_1_1475505524095_248237">Max Turbo Frequency 3.60
GHz<o:p id="yui_3_16_0_ym19_1_1475505524095_248238"></o:p></div><div id="yui_3_16_0_ym19_1_1475505524095_248239">Cache 40 MB
SmartCache<o:p id="yui_3_16_0_ym19_1_1475505524095_248240"></o:p></div><div id="yui_3_16_0_ym19_1_1475505524095_248241">Bus Speed 9.6
GT/s QPI<o:p id="yui_3_16_0_ym19_1_1475505524095_248242"></o:p></div><div id="yui_3_16_0_ym19_1_1475505524095_248243"># of QPI Links 2<o:p id="yui_3_16_0_ym19_1_1475505524095_248244"></o:p></div><div id="yui_3_16_0_ym19_1_1475505524095_248245">xxx<o:p id="yui_3_16_0_ym19_1_1475505524095_248246"></o:p></div><div id="yui_3_16_0_ym19_1_1475505524095_248247">512 GB node:<o:p id="yui_3_16_0_ym19_1_1475505524095_248248"></o:p></div><div id="yui_3_16_0_ym19_1_1475505524095_248249"><o:p id="yui_3_16_0_ym19_1_1475505524095_248250"> </o:p></div><div id="yui_3_16_0_ym19_1_1475505524095_248251">===== Processor
composition =====<o:p id="yui_3_16_0_ym19_1_1475505524095_248252"></o:p></div><div id="yui_3_16_0_ym19_1_1475505524095_248253">Processor name :
Intel(R) Xeon(R) E5-2698 v3<o:p id="yui_3_16_0_ym19_1_1475505524095_248254"></o:p></div><div id="yui_3_16_0_ym19_1_1475505524095_248255">Packages(sockets) : 2<o:p id="yui_3_16_0_ym19_1_1475505524095_248256"></o:p></div><div id="yui_3_16_0_ym19_1_1475505524095_248257">Cores :
32<o:p id="yui_3_16_0_ym19_1_1475505524095_248258"></o:p></div><div id="yui_3_16_0_ym19_1_1475505524095_248259">Processors(CPUs) :
32<o:p id="yui_3_16_0_ym19_1_1475505524095_248260"></o:p></div><div id="yui_3_16_0_ym19_1_1475505524095_248261">Cores per package : 16<o:p id="yui_3_16_0_ym19_1_1475505524095_248262"></o:p></div><div id="yui_3_16_0_ym19_1_1475505524095_248263">Threads per core :
1<o:p id="yui_3_16_0_ym19_1_1475505524095_248264"></o:p></div><div id="yui_3_16_0_ym19_1_1475505524095_248265"><o:p id="yui_3_16_0_ym19_1_1475505524095_248266"> </o:p></div><div id="yui_3_16_0_ym19_1_1475505524095_248267">===== Cache
sharing =====<o:p id="yui_3_16_0_ym19_1_1475505524095_248268"></o:p></div><div id="yui_3_16_0_ym19_1_1475505524095_248269">Cache Size Processors<o:p id="yui_3_16_0_ym19_1_1475505524095_248270"></o:p></div><div id="yui_3_16_0_ym19_1_1475505524095_248271">L1 32 KB
no sharing<o:p id="yui_3_16_0_ym19_1_1475505524095_248272"></o:p></div><div id="yui_3_16_0_ym19_1_1475505524095_248273">L2 256 KB no sharing<o:p id="yui_3_16_0_ym19_1_1475505524095_248274"></o:p></div><div id="yui_3_16_0_ym19_1_1475505524095_248275">L3 40 MB
(0,2,4,6,8,10,12,14,16,18,20,22,24,26,28,30)(1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31)<o:p id="yui_3_16_0_ym19_1_1475505524095_248276"></o:p></div><div id="yui_3_16_0_ym19_1_1475505524095_248277"><o:p id="yui_3_16_0_ym19_1_1475505524095_248278"> </o:p></div><div id="yui_3_16_0_ym19_1_1475505524095_248279">Mem: 516419M
total, 10844M used, 505574M free, 73M buffers<o:p id="yui_3_16_0_ym19_1_1475505524095_248280"></o:p></div><div id="yui_3_16_0_ym19_1_1475505524095_248281">Swap: 62499M
total, 0M used, 62499M free, 2550M cached<o:p id="yui_3_16_0_ym19_1_1475505524095_248282"></o:p></div><div id="yui_3_16_0_ym19_1_1475505524095_248283">xxx<o:p id="yui_3_16_0_ym19_1_1475505524095_248284"></o:p></div><div id="yui_3_16_0_ym19_1_1475505524095_248285">768 GB node:<o:p id="yui_3_16_0_ym19_1_1475505524095_248286"></o:p></div><div id="yui_3_16_0_ym19_1_1475505524095_248287"><o:p id="yui_3_16_0_ym19_1_1475505524095_248288"> </o:p></div><div id="yui_3_16_0_ym19_1_1475505524095_248289">===== Processor
composition =====<o:p id="yui_3_16_0_ym19_1_1475505524095_248290"></o:p></div><div id="yui_3_16_0_ym19_1_1475505524095_248291">Processor name :
Intel(R) Xeon(R) E5-2698 v3<o:p id="yui_3_16_0_ym19_1_1475505524095_248292"></o:p></div><div id="yui_3_16_0_ym19_1_1475505524095_248293">Packages(sockets) : 2<o:p id="yui_3_16_0_ym19_1_1475505524095_248294"></o:p></div><div id="yui_3_16_0_ym19_1_1475505524095_248295">Cores :
32<o:p id="yui_3_16_0_ym19_1_1475505524095_248296"></o:p></div><div id="yui_3_16_0_ym19_1_1475505524095_248297">Processors(CPUs) :
32<o:p id="yui_3_16_0_ym19_1_1475505524095_248298"></o:p></div><div id="yui_3_16_0_ym19_1_1475505524095_248299">Cores per package : 16<o:p id="yui_3_16_0_ym19_1_1475505524095_248300"></o:p></div><div id="yui_3_16_0_ym19_1_1475505524095_248301">Threads per core :
1<o:p id="yui_3_16_0_ym19_1_1475505524095_248302"></o:p></div><div id="yui_3_16_0_ym19_1_1475505524095_248303"><o:p id="yui_3_16_0_ym19_1_1475505524095_248304"> </o:p></div><div id="yui_3_16_0_ym19_1_1475505524095_248305">===== Cache
sharing =====<o:p id="yui_3_16_0_ym19_1_1475505524095_248306"></o:p></div><div id="yui_3_16_0_ym19_1_1475505524095_248307">Cache Size Processors<o:p id="yui_3_16_0_ym19_1_1475505524095_248308"></o:p></div><div id="yui_3_16_0_ym19_1_1475505524095_248309">L1 32 KB
no sharing<o:p id="yui_3_16_0_ym19_1_1475505524095_248310"></o:p></div><div id="yui_3_16_0_ym19_1_1475505524095_248311">L2 256 KB no sharing<o:p id="yui_3_16_0_ym19_1_1475505524095_248312"></o:p></div><div id="yui_3_16_0_ym19_1_1475505524095_248313">L3 40 MB
(0,2,4,6,8,10,12,14,16,18,20,22,24,26,28,30)(1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31)<o:p id="yui_3_16_0_ym19_1_1475505524095_248314"></o:p></div><div id="yui_3_16_0_ym19_1_1475505524095_248315"><o:p id="yui_3_16_0_ym19_1_1475505524095_248316"> </o:p></div><div id="yui_3_16_0_ym19_1_1475505524095_248317">Mem: 774979M
total, 20882M used, 754096M free, 120M buffers<o:p id="yui_3_16_0_ym19_1_1475505524095_248318"></o:p></div><div id="yui_3_16_0_ym19_1_1475505524095_248319">Swap: 62499M
total, 0M used, 62499M free, 8200M cached<o:p id="yui_3_16_0_ym19_1_1475505524095_248320"></o:p></div><div id="yui_3_16_0_ym19_1_1475505524095_248321"><o:p id="yui_3_16_0_ym19_1_1475505524095_248322"> </o:p></div><div id="yui_3_16_0_ym19_1_1475505524095_248323">Does QE 5.5.0 (?) exploit any L1, L2 and/or L3
cache that may need to be increased ?<br></div><div id="yui_3_16_0_ym19_1_1475505524095_248337" dir="ltr"><o:p id="yui_3_16_0_ym19_1_1475505524095_248338"></o:p></div><div id="yui_3_16_0_ym19_1_1475505524095_248339">xxx<o:p id="yui_3_16_0_ym19_1_1475505524095_248340"></o:p></div><div id="yui_3_16_0_ym19_1_1475505524095_248341">One such future CPU architecture for example is
(http://ark.intel.com/products/93790/Intel-Xeon-Processor-E7-8890-v4-60M-Cache-2_20-GHz)<o:p id="yui_3_16_0_ym19_1_1475505524095_248342"></o:p></div><div id="yui_3_16_0_ym19_1_1475505524095_248343"><o:p id="yui_3_16_0_ym19_1_1475505524095_248344"> </o:p></div><div id="yui_3_16_0_ym19_1_1475505524095_248345"># of Cores 24<o:p id="yui_3_16_0_ym19_1_1475505524095_248346"></o:p></div><div id="yui_3_16_0_ym19_1_1475505524095_248347"># of Threads 48<o:p id="yui_3_16_0_ym19_1_1475505524095_248348"></o:p></div><div id="yui_3_16_0_ym19_1_1475505524095_248349">Processor Base Frequency 2.20
GHz<o:p id="yui_3_16_0_ym19_1_1475505524095_248350"></o:p></div><div id="yui_3_16_0_ym19_1_1475505524095_248351">Max Turbo Frequency 3.40
GHz<o:p id="yui_3_16_0_ym19_1_1475505524095_248352"></o:p></div><div id="yui_3_16_0_ym19_1_1475505524095_248353">Cache 60 MB<o:p id="yui_3_16_0_ym19_1_1475505524095_248354"></o:p></div><div id="yui_3_16_0_ym19_1_1475505524095_248355">Bus Speed 9.6
GT/s QPI<o:p id="yui_3_16_0_ym19_1_1475505524095_248356"></o:p></div><div id="yui_3_16_0_ym19_1_1475505524095_248357"># of QPI Links 3<o:p id="yui_3_16_0_ym19_1_1475505524095_248358"></o:p></div><div id="yui_3_16_0_ym19_1_1475505524095_248359">Max Memory Size (dependent on memory type) 3.07 TB<o:p id="yui_3_16_0_ym19_1_1475505524095_248360"></o:p></div><div id="yui_3_16_0_ym19_1_1475505524095_248361">Memory Types DDR4-1333/1600/1866
DDR3-1066/1333/1600<o:p id="yui_3_16_0_ym19_1_1475505524095_248362"></o:p></div><div id="yui_3_16_0_ym19_1_1475505524095_248363">Max # of Memory Channels 4<o:p id="yui_3_16_0_ym19_1_1475505524095_248364"></o:p></div><div id="yui_3_16_0_ym19_1_1475505524095_248365">Max Memory Bandwidth 102
GB/s<o:p id="yui_3_16_0_ym19_1_1475505524095_248366"></o:p></div><div id="yui_3_16_0_ym19_1_1475505524095_248367">xxx<o:p id="yui_3_16_0_ym19_1_1475505524095_248368"></o:p></div><div id="yui_3_16_0_ym19_1_1475505524095_248369">Thus one can go from 768 GB up to 3.07 TB memory size, 40
MB to 60 MB L3 Cache and 16 cores/32 threads to 24 cores/48 threads on a
"big memory" single node. <o:p id="yui_3_16_0_ym19_1_1475505524095_248370"></o:p></div><div id="yui_3_16_0_ym19_1_1475505524095_248371"><o:p id="yui_3_16_0_ym19_1_1475505524095_248372"> </o:p></div><div id="yui_3_16_0_ym19_1_1475505524095_248373">Thanks,<o:p id="yui_3_16_0_ym19_1_1475505524095_248374"></o:p></div><div id="yui_3_16_0_ym19_1_1475505524095_246028" dir="ltr">
</div><div dir="ltr" id="yui_3_16_0_ym19_1_1475505524095_248375">alex<o:p id="yui_3_16_0_ym19_1_1475505524095_248376"></o:p></div></div></body></html>