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It works for a smaller active space - I’ve run into things like this before when the CAS space is large, but the usual fix (increasing mem) doesn’t seem to be working this time.<br class="">
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<div class="">===========================
<div class="">Seth Olsen, PhD.</div>
<div class="">Honorary Fellow</div>
<div class="">School of Mathematics & Physics</div>
<div class="">The University of Queensland</div>
<div class="">QLD 4072 Australia</div>
<div class="">Ph: +61 7 3365 2816</div>
<div class="">===========================</div>
<div class="">A PGP public key for this address has been uploaded to the key servers.</div>
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<blockquote type="cite" class="">
<div class="">On 21 Dec 2017, at 5:25 AM, Benj FitzPatrick <<a href="mailto:benjfitz@gmail.com" class="">benjfitz@gmail.com</a>> wrote:</div>
<br class="Apple-interchange-newline">
<div class="">
<div dir="ltr" class="">Hi Seth,
<div class="">It has been a while since I used PM localization, especially with MCSCF. Out of curiosity, have you tried it without state-averaged orbitals (there is a nagging memory of older versions not liking them)?</div>
<div class="">Thanks,</div>
<div class="">Benj FitzPatrick</div>
</div>
<div class="gmail_extra"><br class="">
<div class="gmail_quote">On Tue, Dec 19, 2017 at 4:10 AM, Seth Olsen <span dir="ltr" class="">
<<a href="mailto:seth.olsen@uq.edu.au" target="_blank" class="">seth.olsen@uq.edu.au</a>></span> wrote:<br class="">
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div style="word-wrap:break-word" class="">Hi Molpro-User,
<div class=""><br class="">
</div>
<div class="">I’ve been having a job fail during orbital localization. It is a CASSCF (8 electron in 8 orbital) job. The output ends abruptly:</div>
<div class="">
<div style="margin:0px;font-size:10px;line-height:normal;font-family:Monaco;color:rgb(245,245,245);background-color:rgb(0,0,0)" class="">
<span style="font-variant-ligatures:no-common-ligatures" class=""> *****************************<wbr class="">******************************<wbr class="">******************************<wbr class="">******************************<wbr class="">***********</span></div>
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<span style="font-variant-ligatures:no-common-ligatures" class=""></span><br class="">
</div>
<div style="margin:0px;font-size:10px;line-height:normal;font-family:Monaco;color:rgb(245,245,245);background-color:rgb(0,0,0);min-height:14px" class="">
<span style="font-variant-ligatures:no-common-ligatures" class=""></span><br class="">
</div>
<div style="margin:0px;font-size:10px;line-height:normal;font-family:Monaco;color:rgb(245,245,245);background-color:rgb(0,0,0)" class="">
<span style="font-variant-ligatures:no-common-ligatures" class=""> Program * Orbital Localization Authors: W. Meyer, H.-J. Werner</span></div>
<div style="margin:0px;font-size:10px;line-height:normal;font-family:Monaco;color:rgb(245,245,245);background-color:rgb(0,0,0);min-height:14px" class="">
<span style="font-variant-ligatures:no-common-ligatures" class=""></span><br class="">
</div>
<div style="margin:0px;font-size:10px;line-height:normal;font-family:Monaco;color:rgb(245,245,245);background-color:rgb(0,0,0)" class="">
<span style="font-variant-ligatures:no-common-ligatures" class=""> Pipek-Mezey Localization</span></div>
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<span style="font-variant-ligatures:no-common-ligatures" class=""></span><br class="">
</div>
<div style="margin:0px;font-size:10px;line-height:normal;font-family:Monaco;color:rgb(245,245,245);background-color:rgb(0,0,0)" class="">
<span style="font-variant-ligatures:no-common-ligatures" class=""> Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL </span></div>
<div style="margin:0px;font-size:10px;line-height:normal;font-family:Monaco;color:rgb(245,245,245);background-color:rgb(0,0,0)" class="">
<span style="font-variant-ligatures:no-common-ligatures" class=""> Density matrix read from record 2141.2 Type=MCSCF/CHARGE (state averaged)</span></div>
</div>
<div class=""><span style="font-variant-ligatures:no-common-ligatures" class=""><br class="">
</span></div>
<div class="">…but the standard output has a little more description</div>
<div class=""><br class="">
</div>
<div class="">
<div style="margin:0px;font-size:10px;line-height:normal;font-family:Monaco;color:rgb(245,245,245);background-color:rgb(0,0,0)" class="">
<span style="font-variant-ligatures:no-common-ligatures" class="">------------------------------<wbr class="">------------------------------<wbr class="">--------------</span></div>
<div style="margin:0px;font-size:10px;line-height:normal;font-family:Monaco;color:rgb(245,245,245);background-color:rgb(0,0,0)" class="">
<span style="font-variant-ligatures:no-common-ligatures" class="">MPI_ABORT was invoked on rank 1 in communicator MPI COMMUNICATOR 4 DUP FROM 0 </span></div>
<div style="margin:0px;font-size:10px;line-height:normal;font-family:Monaco;color:rgb(245,245,245);background-color:rgb(0,0,0)" class="">
<span style="font-variant-ligatures:no-common-ligatures" class="">with errorcode 15.</span></div>
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<span style="font-variant-ligatures:no-common-ligatures" class=""></span><br class="">
</div>
<div style="margin:0px;font-size:10px;line-height:normal;font-family:Monaco;color:rgb(245,245,245);background-color:rgb(0,0,0)" class="">
<span style="font-variant-ligatures:no-common-ligatures" class="">NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.</span></div>
<div style="margin:0px;font-size:10px;line-height:normal;font-family:Monaco;color:rgb(245,245,245);background-color:rgb(0,0,0)" class="">
<span style="font-variant-ligatures:no-common-ligatures" class="">You may or may not see output from other processes, depending on</span></div>
<div style="margin:0px;font-size:10px;line-height:normal;font-family:Monaco;color:rgb(245,245,245);background-color:rgb(0,0,0)" class="">
<span style="font-variant-ligatures:no-common-ligatures" class="">exactly when Open MPI kills them.</span></div>
<div style="margin:0px;font-size:10px;line-height:normal;font-family:Monaco;color:rgb(245,245,245);background-color:rgb(0,0,0)" class="">
<span style="font-variant-ligatures:no-common-ligatures" class="">------------------------------<wbr class="">------------------------------<wbr class="">--------------</span></div>
<div style="margin:0px;font-size:10px;line-height:normal;font-family:Monaco;color:rgb(245,245,245);background-color:rgb(0,0,0)" class="">
<span style="font-variant-ligatures:no-common-ligatures" class="">0:Terminate signal was sent, status=: 15</span></div>
<div style="margin:0px;font-size:10px;line-height:normal;font-family:Monaco;color:rgb(245,245,245);background-color:rgb(0,0,0)" class="">
<span style="font-variant-ligatures:no-common-ligatures" class="">(rank:0 hostname:r2398 pid:24716):ARMCI DASSERT fail. src/common/signaltrap.c:<wbr class="">SigTermHandler():477 cond:0</span></div>
<div style="margin:0px;font-size:10px;line-height:normal;font-family:Monaco;color:rgb(245,245,245);background-color:rgb(0,0,0)" class="">
<span style="font-variant-ligatures:no-common-ligatures" class="">------------------------------<wbr class="">------------------------------<wbr class="">--------------</span></div>
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<span style="font-variant-ligatures:no-common-ligatures" class="">mpirun noticed that process rank 7 with PID 24730 on node r2398 exited on signal 9 (Killed).</span></div>
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<span style="font-variant-ligatures:no-common-ligatures" class="">------------------------------<wbr class="">------------------------------<wbr class="">--------------</span></div>
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<span style="font-variant-ligatures:no-common-ligatures" class=""></span><br class="">
</div>
<div style="margin:0px;font-size:10px;line-height:normal;font-family:Monaco;color:rgb(245,245,245);background-color:rgb(0,0,0)" class="">
<span style="font-variant-ligatures:no-common-ligatures" class="">==============================<wbr class="">==============================<wbr class="">==========================</span></div>
<div style="margin:0px;font-size:10px;line-height:normal;font-family:Monaco;color:rgb(245,245,245);background-color:rgb(0,0,0)" class="">
<span style="font-variant-ligatures:no-common-ligatures" class=""> Resource Usage on 2017-12-19 20:04:32:</span></div>
<div style="margin:0px;font-size:10px;line-height:normal;font-family:Monaco;color:rgb(245,245,245);background-color:rgb(0,0,0)" class="">
<span style="font-variant-ligatures:no-common-ligatures" class=""> Job Id: 2169493.r-man2</span></div>
<div style="margin:0px;font-size:10px;line-height:normal;font-family:Monaco;color:rgb(245,245,245);background-color:rgb(0,0,0)" class="">
<span style="font-variant-ligatures:no-common-ligatures" class=""> Project: tv58</span></div>
<div style="margin:0px;font-size:10px;line-height:normal;font-family:Monaco;color:rgb(245,245,245);background-color:rgb(0,0,0)" class="">
<span style="font-variant-ligatures:no-common-ligatures" class=""> Exit Status: 0</span></div>
<div style="margin:0px;font-size:10px;line-height:normal;font-family:Monaco;color:rgb(245,245,245);background-color:rgb(0,0,0)" class="">
<span style="font-variant-ligatures:no-common-ligatures" class=""> Service Units: 0.55</span></div>
<div style="margin:0px;font-size:10px;line-height:normal;font-family:Monaco;color:rgb(245,245,245);background-color:rgb(0,0,0)" class="">
<span style="font-variant-ligatures:no-common-ligatures" class=""> NCPUs Requested: 8 NCPUs Used: 8 </span></div>
<div style="margin:0px;font-size:10px;line-height:normal;font-family:Monaco;color:rgb(245,245,245);background-color:rgb(0,0,0)" class="">
<span style="font-variant-ligatures:no-common-ligatures" class=""> CPU Time Used: 00:24:10 </span></div>
<div style="margin:0px;font-size:10px;line-height:normal;font-family:Monaco;color:rgb(245,245,245);background-color:rgb(0,0,0)" class="">
<span style="font-variant-ligatures:no-common-ligatures" class=""> Memory Requested: 48.0GB Memory Used: 31.96GB </span></div>
<div style="margin:0px;font-size:10px;line-height:normal;font-family:Monaco;color:rgb(245,245,245);background-color:rgb(0,0,0)" class="">
<span style="font-variant-ligatures:no-common-ligatures" class=""> Walltime requested: 03:00:00 Walltime Used: 00:04:09 </span></div>
<div style="margin:0px;font-size:10px;line-height:normal;font-family:Monaco;color:rgb(245,245,245);background-color:rgb(0,0,0)" class="">
<span style="font-variant-ligatures:no-common-ligatures" class=""> JobFS requested: 150.0GB JobFS used: 941.47MB </span></div>
<div style="margin:0px;font-size:10px;line-height:normal;font-family:Monaco;color:rgb(245,245,245);background-color:rgb(0,0,0)" class="">
<span style="font-variant-ligatures:no-common-ligatures" class="">==============================<wbr class="">==============================<wbr class="">==========================</span></div>
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<div class=""><span style="font-variant-ligatures:no-common-ligatures" class=""><br class="">
</span></div>
<div class=""><span style="font-variant-ligatures:no-common-ligatures" class="">Any ideas? Anyone seen this before? </span></div>
<div class=""><span style="font-variant-ligatures:no-common-ligatures" class=""><br class="">
</span></div>
<div class="">Many Thanks,</div>
<div class="">Seth<br class="">
<div class="">
<div style="font-family: Helvetica; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-numeric: normal; font-variant-alternates: normal; font-variant-east-asian: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: -webkit-auto; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; word-wrap: break-word;" class="">
<div class="">===========================
<div class="">Seth Olsen, PhD.</div>
<div class="">Honorary Fellow</div>
<div class="">School of Mathematics & Physics</div>
<div class="">The University of Queensland</div>
<div class="">QLD 4072 Australia</div>
<div class="">Ph: <a href="tel:+61%207%203365%202816" value="+61733652816" target="_blank" class="">
+61 7 3365 2816</a></div>
<div class="">===========================</div>
<div class="">A PGP public key for this address has been uploaded to the key servers.</div>
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