<html xmlns:v="urn:schemas-microsoft-com:vml" xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:x="urn:schemas-microsoft-com:office:excel" xmlns:p="urn:schemas-microsoft-com:office:powerpoint" xmlns:a="urn:schemas-microsoft-com:office:access" xmlns:dt="uuid:C2F41010-65B3-11d1-A29F-00AA00C14882" xmlns:s="uuid:BDC6E3F0-6DA3-11d1-A2A3-00AA00C14882" xmlns:rs="urn:schemas-microsoft-com:rowset" xmlns:z="#RowsetSchema" xmlns:b="urn:schemas-microsoft-com:office:publisher" xmlns:ss="urn:schemas-microsoft-com:office:spreadsheet" xmlns:c="urn:schemas-microsoft-com:office:component:spreadsheet" xmlns:odc="urn:schemas-microsoft-com:office:odc" xmlns:oa="urn:schemas-microsoft-com:office:activation" xmlns:html="http://www.w3.org/TR/REC-html40" xmlns:q="http://schemas.xmlsoap.org/soap/envelope/" xmlns:rtc="http://microsoft.com/officenet/conferencing" xmlns:D="DAV:" xmlns:Repl="http://schemas.microsoft.com/repl/" xmlns:mt="http://schemas.microsoft.com/sharepoint/soap/meetings/" xmlns:x2="http://schemas.microsoft.com/office/excel/2003/xml" xmlns:ppda="http://www.passport.com/NameSpace.xsd" xmlns:ois="http://schemas.microsoft.com/sharepoint/soap/ois/" xmlns:dir="http://schemas.microsoft.com/sharepoint/soap/directory/" xmlns:ds="http://www.w3.org/2000/09/xmldsig#" xmlns:dsp="http://schemas.microsoft.com/sharepoint/dsp" xmlns:udc="http://schemas.microsoft.com/data/udc" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:sub="http://schemas.microsoft.com/sharepoint/soap/2002/1/alerts/" xmlns:ec="http://www.w3.org/2001/04/xmlenc#" xmlns:sp="http://schemas.microsoft.com/sharepoint/" xmlns:sps="http://schemas.microsoft.com/sharepoint/soap/" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:udcs="http://schemas.microsoft.com/data/udc/soap" xmlns:udcxf="http://schemas.microsoft.com/data/udc/xmlfile" xmlns:udcp2p="http://schemas.microsoft.com/data/udc/parttopart" xmlns:wf="http://schemas.microsoft.com/sharepoint/soap/workflow/" xmlns:dsss="http://schemas.microsoft.com/office/2006/digsig-setup" xmlns:dssi="http://schemas.microsoft.com/office/2006/digsig" xmlns:mdssi="http://schemas.openxmlformats.org/package/2006/digital-signature" xmlns:mver="http://schemas.openxmlformats.org/markup-compatibility/2006" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" xmlns:mrels="http://schemas.openxmlformats.org/package/2006/relationships" xmlns:spwp="http://microsoft.com/sharepoint/webpartpages" xmlns:ex12t="http://schemas.microsoft.com/exchange/services/2006/types" xmlns:ex12m="http://schemas.microsoft.com/exchange/services/2006/messages" xmlns:pptsl="http://schemas.microsoft.com/sharepoint/soap/SlideLibrary/" xmlns:spsl="http://microsoft.com/webservices/SharePointPortalServer/PublishedLinksService" xmlns:Z="urn:schemas-microsoft-com:" xmlns:st="" xmlns="http://www.w3.org/TR/REC-html40"><head><meta http-equiv=Content-Type content="text/html; charset=us-ascii"><meta name=Generator content="Microsoft Word 12 (filtered medium)"><style><!--
/* Font Definitions */
@font-face
{font-family:Wingdings;
panose-1:5 0 0 0 0 0 0 0 0 0;}
@font-face
{font-family:"Cambria Math";
panose-1:2 4 5 3 5 4 6 3 2 4;}
@font-face
{font-family:Calibri;
panose-1:2 15 5 2 2 2 4 3 2 4;}
@font-face
{font-family:NimbusRomNo9L-Regu;
panose-1:0 0 0 0 0 0 0 0 0 0;}
/* Style Definitions */
p.MsoNormal, li.MsoNormal, div.MsoNormal
{margin:0cm;
margin-bottom:.0001pt;
font-size:11.0pt;
font-family:"Calibri","sans-serif";}
a:link, span.MsoHyperlink
{mso-style-priority:99;
color:blue;
text-decoration:underline;}
a:visited, span.MsoHyperlinkFollowed
{mso-style-priority:99;
color:purple;
text-decoration:underline;}
p.MsoListParagraph, li.MsoListParagraph, div.MsoListParagraph
{mso-style-priority:34;
margin-top:0cm;
margin-right:0cm;
margin-bottom:0cm;
margin-left:36.0pt;
margin-bottom:.0001pt;
font-size:11.0pt;
font-family:"Calibri","sans-serif";}
span.EmailStyle17
{mso-style-type:personal-compose;
font-family:"Calibri","sans-serif";
color:windowtext;}
.MsoChpDefault
{mso-style-type:export-only;}
@page WordSection1
{size:612.0pt 792.0pt;
margin:72.0pt 72.0pt 72.0pt 72.0pt;}
div.WordSection1
{page:WordSection1;}
/* List Definitions */
@list l0
{mso-list-id:1800102897;
mso-list-type:hybrid;
mso-list-template-ids:206081608 -35720814 201916419 201916421 201916417 201916419 201916421 201916417 201916419 201916421;}
@list l0:level1
{mso-level-number-format:bullet;
mso-level-text:-;
mso-level-tab-stop:none;
mso-level-number-position:left;
text-indent:-18.0pt;
font-family:"Calibri","sans-serif";
mso-fareast-font-family:Calibri;}
ol
{margin-bottom:0cm;}
ul
{margin-bottom:0cm;}
--></style><!--[if gte mso 9]><xml>
<o:shapedefaults v:ext="edit" spidmax="1026" />
</xml><![endif]--><!--[if gte mso 9]><xml>
<o:shapelayout v:ext="edit">
<o:idmap v:ext="edit" data="1" />
</o:shapelayout></xml><![endif]--></head><body lang=EN-AU link=blue vlink=purple><div class=WordSection1><p class=MsoNormal>Greetings,<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>I’m trying to install molpro on a small HPC cluster,<o:p></o:p></p><p class=MsoNormal>and it’s failing at the ‘make test’ stage.<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>The installation documentation says:<o:p></o:p></p><p class=MsoNormal style='text-autospace:none'><span style='font-family:NimbusRomNo9L-Regu'> If the program is to be built for parallel execution then the Global Arrays toolkit or the MPI-2 library is needed.</span><o:p></o:p></p><p class=MsoNormal>It also mentions that molpro has been tested with OpenMPI.<o:p></o:p></p><p class=MsoNormal>I read this as “You can compile/install molpro with EITHER the GA toolkit, or an MPI library, such as openmpi.<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>I have the openmpi libraries loaded/available,<o:p></o:p></p><p class=MsoNormal>I’ve tried compiling with either the Intel or PGI fortran compilers,<o:p></o:p></p><p class=MsoNormal>and I can make:<o:p></o:p></p><p class=MsoListParagraph style='text-indent:-18.0pt;mso-list:l0 level1 lfo1'><![if !supportLists]><span style='mso-list:Ignore'>-<span style='font:7.0pt "Times New Roman"'> </span></span><![endif]>compile<o:p></o:p></p><p class=MsoListParagraph style='text-indent:-18.0pt;mso-list:l0 level1 lfo1'><![if !supportLists]><span style='mso-list:Ignore'>-<span style='font:7.0pt "Times New Roman"'> </span></span><![endif]>install<o:p></o:p></p><p class=MsoListParagraph style='text-indent:-18.0pt;mso-list:l0 level1 lfo1'><![if !supportLists]><span style='mso-list:Ignore'>-<span style='font:7.0pt "Times New Roman"'> </span></span><![endif]>tune (although PGI returns straight away - which isn’t right)<o:p></o:p></p><p class=MsoListParagraph style='text-indent:-18.0pt;mso-list:l0 level1 lfo1'><![if !supportLists]><span style='mso-list:Ignore'>-<span style='font:7.0pt "Times New Roman"'> </span></span><![endif]>but ‘make test’ fails on all tests, with the message:<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal> openc: Error in opening file /usr/local/molpro/2010.1-openmpi-pgi/lib/ABDATA<o:p></o:p></p><p class=MsoNormal> 0: fehler 2 (0x2).<o:p></o:p></p><p class=MsoNormal> 0: In mpi_utils.c [MPIGA_Error]: now exiting...<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>...Can someone tell me if it’s necessary to have the GA toolkit involved or not?<o:p></o:p></p><p class=MsoNormal>If so, I’ll install it,<o:p></o:p></p><p class=MsoNormal>but if we only need OpenMPI, it will keep things nice and simple.<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Best,<o:p></o:p></p><p class=MsoNormal>--Benji<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Benji Wakely - b.wakely@latrobe.edu.au<o:p></o:p></p><p class=MsoNormal>Unix Systems Administrator<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Work phone: +613 9479 5499<o:p></o:p></p><p class=MsoNormal>mobile: +614 34 307 667<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p></div></body></html>