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<p class="MsoNormal">Hi<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Due to the pandemic I’m working from home on a zeolite with neutron data (Polaris, RAL). Each run takes about 5 hours (I have 2 banks of data, and ~80 atoms with bond length constraints still in place). As I’m being rather cautious
with the refinement, progress is glacial. <o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">We tried to get GSAS2 running on our HPCC, but it’s not helping so have some questions:<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<ol style="margin-top:0cm" start="1" type="1">
<li class="MsoListParagraph" style="margin-left:0cm;mso-list:l0 level1 lfo1">How can we get the programme to utilise a number of cores – and indeed CAN we get it to do that?<o:p></o:p></li><li class="MsoListParagraph" style="margin-left:0cm;mso-list:l0 level1 lfo1">If not, is there a way we could submit it as a batch job?<o:p></o:p></li></ol>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Specs on the cluster are below for info.<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Thanks<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Jan.<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:0cm;text-indent:-18.0pt;line-height:18.0pt;mso-list:l1 level1 lfo2;background:white">
<![if !supportLists]><span style="font-size:10.0pt;font-family:Symbol;color:#444444;mso-fareast-language:EN-GB"><span style="mso-list:Ignore">·<span style="font:7.0pt "Times New Roman"">
</span></span></span><![endif]><span style="font-size:13.5pt;font-family:"Source Sans Pro",sans-serif;color:#444444;mso-fareast-language:EN-GB">1240 CPU cores and 12TB of RAM - minimum 256GB per node<o:p></o:p></span></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:0cm;text-indent:-18.0pt;line-height:18.0pt;mso-list:l1 level1 lfo2;background:white">
<![if !supportLists]><span style="font-size:10.0pt;font-family:Symbol;color:#444444;mso-fareast-language:EN-GB"><span style="mso-list:Ignore">·<span style="font:7.0pt "Times New Roman"">
</span></span></span><![endif]><span style="font-size:13.5pt;font-family:"Source Sans Pro",sans-serif;color:#444444;mso-fareast-language:EN-GB">Several specialist nodes: One with 3TB of memory, others with GPU cards<o:p></o:p></span></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:0cm;text-indent:-18.0pt;line-height:18.0pt;mso-list:l1 level1 lfo2;background:white">
<![if !supportLists]><span style="font-size:10.0pt;font-family:Symbol;color:#444444;mso-fareast-language:EN-GB"><span style="mso-list:Ignore">·<span style="font:7.0pt "Times New Roman"">
</span></span></span><![endif]><span style="font-size:13.5pt;font-family:"Source Sans Pro",sans-serif;color:#444444;mso-fareast-language:EN-GB">Resilient high-speed networks including 100Gb/s InfiniBand interconnects for multi-node MPI jobs and 10Gbe to the
Campus network<o:p></o:p></span></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:0cm;text-indent:-18.0pt;line-height:18.0pt;mso-list:l1 level1 lfo2;background:white">
<![if !supportLists]><span style="font-size:10.0pt;font-family:Symbol;color:#444444;mso-fareast-language:EN-GB"><span style="mso-list:Ignore">·<span style="font:7.0pt "Times New Roman"">
</span></span></span><![endif]><span style="font-size:13.5pt;font-family:"Source Sans Pro",sans-serif;color:#444444;mso-fareast-language:EN-GB">Over 1 Petabyte tiered storage including 15TB of very high-performance storage<o:p></o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-GB">___________________________________________<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-GB">Prof Jan Skakle <o:p>
</o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-GB">School of Natural & Computing Sciences<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-GB">University of Aberdeen<o:p></o:p></span></p>
<p class="MsoNormal"><i><span style="mso-fareast-language:EN-GB"><o:p> </o:p></span></i></p>
<p class="MsoNormal"><i><span style="mso-fareast-language:EN-GB">Pronouns she/her<o:p></o:p></span></i></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-GB"><a href="http://www.abdn.ac.uk/people/j.skakle"><span style="color:#0563C1">www.abdn.ac.uk/people/j.skakle</span></a><o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-GB"><o:p> </o:p></span></p>
<p class="MsoNormal" style="margin-bottom:8.0pt"><span style="font-size:10.0pt;color:#7F7F7F;mso-fareast-language:EN-GB"><img border="0" width="278" height="51" style="width:2.9in;height:.5333in" id="Picture_x0020_7" src="cid:image001.jpg@01D6F0BB.AE5F4C80" alt="A picture containing clipart
Description automatically generated"><o:p></o:p></span></p>
<p class="MsoNormal" style="margin-bottom:12.0pt"><a href="https://www.facebook.com/universityofaberdeen/"><span style="font-size:8.0pt;font-family:"Verdana",sans-serif;color:gray;mso-fareast-language:EN-GB;text-decoration:none"><img border="0" width="23" height="23" style="width:.2416in;height:.2416in" id="Picture_x0020_5" src="cid:image002.png@01D6F0BB.AE5F4C80" alt="Facebook"></span></a><span style="font-size:10.0pt;color:#7F7F7F;mso-fareast-language:EN-GB"> </span><a href="https://twitter.com/aberdeenuni"><span style="font-size:10.0pt;color:#7F7F7F;mso-fareast-language:EN-GB;text-decoration:none"><img border="0" width="23" height="23" style="width:.2416in;height:.2416in" id="Picture_x0020_4" src="cid:image003.png@01D6F0BB.AE5F4C80" alt="Twitter"></span></a><span style="font-size:10.0pt;color:#7F7F7F;mso-fareast-language:EN-GB"> </span><a href="https://www.instagram.com/uniofaberdeen/"><span style="font-size:10.0pt;color:#888888;mso-fareast-language:EN-GB;text-decoration:none"><img border="0" width="23" height="23" style="width:.2416in;height:.2416in" id="Picture_x0020_3" src="cid:image004.png@01D6F0BB.AE5F4C80" alt="Instagram"></span></a><span style="font-size:10.0pt;color:#7F7F7F;mso-fareast-language:EN-GB"> </span><a href="https://www.linkedin.com/school/university-of-aberdeen/"><span style="font-size:10.0pt;color:#7F7F7F;mso-fareast-language:EN-GB;text-decoration:none"><img border="0" width="23" height="23" style="width:.2416in;height:.2416in" id="Picture_x0020_2" src="cid:image005.png@01D6F0BB.AE5F4C80" alt="LinkedIn"></span></a><span style="font-size:10.0pt;color:#7F7F7F;mso-fareast-language:EN-GB"> </span><a href="https://www.youtube.com/user/uniofaberdeen"><span style="font-size:10.0pt;color:#7F7F7F;mso-fareast-language:EN-GB;text-decoration:none"><img border="0" width="23" height="23" style="width:.2416in;height:.2416in" id="Picture_x0020_1" src="cid:image006.png@01D6F0BB.AE5F4C80" alt="YouTube"></span></a><span style="font-size:10.0pt;color:#7F7F7F;mso-fareast-language:EN-GB"><o:p></o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
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<br>
<br>
The University of Aberdeen is a charity registered in Scotland, No SC013683.<br>
Tha Oilthigh Obar Dheathain na charthannas clàraichte ann an Alba, Àir. SC013683.
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