Dear Theodorus,<br><br>I have encountered the same problem using the MPP-binary version (Version 2015.1 linked Jan 11 2016). I tried a ccsd(t)-f12 calculation on a C6H7O3 system on a system with 24 core and 256 GB RAM using "molpro -n 4 -t 3" and assigning "MEMORY,6000,M". We tried different "-n -t" combinations with no success. What's annoying me is that we could finish ccsd(t)-f12 calculations on larger systems of C10H17O (Terpene-OH) on this system at least with "-n 4 -t 3".<br><br>But using the early binary version (Version 2015.1 linked Nov 13 2015), we can run the calculation for C6H7O3 even on a system with 12 core and 64 GB RAM using "molpro -n 6" and assigning "MEMORY,1000,M". In this version, the number of OpenMP thread is always 1.<br><br>Best Wishes<br><br>Liming<br><br><br><blockquote name="replyContent" style="padding-left:5px;margin-left:5px;border-left:#b6b6b6 2px solid;margin-right:0">-----原始邮件-----<br>
<b>发件人:</b> "DE BRUIN Theodorus" <<a target="_blank" href="mailto:theodorus.de-bruin@ifpen.fr">theodorus.de-bruin@ifpen.fr</a>><br>
<b>发送时间:</b> 2016年3月11日 星期五<br>
<b>收件人:</b> "<a target="_blank" href="mailto:molpro-user@molpro.net">molpro-user@molpro.net</a>" <<a target="_blank" href="mailto:molpro-user@molpro.net">molpro-user@molpro.net</a>><br>
<b>抄送:</b> <br>
<b>主题:</b> [molpro-user] u-ccsd/f12 calculation fails<br><br>
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<p class="MsoNormal">Dear All,<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><span lang="EN-US">I’m a relatively new user of Molpro. <o:p>
</o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">I’m trying to make an UCCSD-F12 calculation on a hydrocarbon system containing 24 atoms, with : memory,6000,M<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">From the hardware side, I’m using a single core on a node that has in total 16 cores and 64 GB RAM.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">The calculation stops with the following message at the end:<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">CPU time for transformed integrals 3230.24 sec<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">? Error<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">? actual memory layout of target op is different from the expected one<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">? The problem occurs in LoadF12Op<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">I appreciate your help to overcome this error.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Kind regards,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Theo<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
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<p>__________________________ </p>
<p><span style="FONT-SIZE: 11px"><em style="FONT-FAMILY: Verdana"><span style="FONT-SIZE: 11px"><span style="FONT-SIZE: 13px"><font color="green">Avant d'imprimer, pensez à l'environnement ! Please consider the environment before printing ! </font></span> </span></em><br><em style="FONT-FAMILY: Verdana"><span style="FONT-SIZE: 11px">Ce message et toutes ses pièces jointes sont confidentiels et établis à l'intention exclusive de ses destinataires. Toute utilisation non conforme à sa destination, toute diffusion ou toute publication, totale ou partielle, est interdite, sauf autorisation expresse. IFP Energies nouvelles décline toute responsabilité au titre de ce message. This message and any attachments are confidential and intended solely for the addressees. Any unauthorised use or dissemination is prohibited. IFP Energies nouvelles should not be liable for this message.</span></em></span><br>__________________________</p>
</blockquote><br><span>--<br>Liming Wang, Ph D<br>School of Chemistry & Chemical Engineering<br>South China University of Technology<br>381, Wushan Rd.<br>Guangzhou, China 510640<br>E-Mail: <a target="_blank" href="mailto:wanglm@scut.edu.cn">wanglm@scut.edu.cn</a><br>ResearchGate: https://www.researchgate.net/profile/Liming_Wang6<br><br></span>