<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:m="http://schemas.microsoft.com/office/2004/12/omml" 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 14 (filtered medium)"><style><!--
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</o:shapelayout></xml><![endif]--></head><body lang=EN-NZ link=blue vlink=purple><div class=WordSection1><p class=MsoNormal>Hi list,<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>In January, I note that Naveed Near-Ansari had some difficulty running Molpro with Slurm:<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal><a href="http://www.molpro.net/pipermail/molpro-user/2016-January/006605.html">http://www.molpro.net/pipermail/molpro-user/2016-January/006605.html</a><o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>We have had the same difficulty at our facility, but I was able to resolve it by editing the first LAUNCHER line in the “molpro” executable (that is, molpro, not molpro.exe). I replaced the following line:<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>LAUNCHER=”${MOLPRO_PREFIX}/bin/mpiexec.hydra <arguments>”<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>With<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>LAUNCHER=”/usr/bin/srun %x”<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>The “%x” is vitally important as it is replaced by the Molpro executable string (the path to molpro.exe) at runtime. Other arguments that are given to mpiexec.hydra may or may not be required, depending on the particular configuration of Slurm. Moreover, the path to srun may differ from site to site.<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>I hope this is helpful.<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Best regards,<o:p></o:p></p><p class=MsoNormal>Ben Roberts<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal><o:p> </o:p></p></div></body></html>