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Dear Liming, Theo,<br>
could you please try to run your inputs with<br>
<br>
gparam,ibank=1<br>
<br>
e.g. after the memory card.<br>
This should hopefully fix the problem,<br>
best wishes<br>
Klaus<br>
<br>
<br>
<div class="moz-cite-prefix">On 03/20/2016 06:27 AM, 王黎明 wrote:<br>
</div>
<blockquote
cite="mid:6d81599a.6f5b9.153927daa16.Coremail.wanglm@scut.edu.cn"
type="cite">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 moz-do-not-send="true"
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 moz-do-not-send="true" target="_blank"
href="mailto:molpro-user@molpro.net">molpro-user@molpro.net</a>"
<<a moz-do-not-send="true" 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>
</div>
<p>__________________________ </p>
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</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 moz-do-not-send="true" target="_blank"
href="mailto:wanglm@scut.edu.cn">wanglm@scut.edu.cn</a><br>
ResearchGate: <a class="moz-txt-link-freetext" href="https://www.researchgate.net/profile/Liming_Wang6">https://www.researchgate.net/profile/Liming_Wang6</a><br>
<br>
</span><br>
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<br>
<pre class="moz-signature" cols="72">--
Klaus Doll
Molpro Quantum Chemistry Software
Institute of Theoretical Chemistry
Pfaffenwaldring 55
D-70569 Stuttgart
Germany
e-mail: <a class="moz-txt-link-abbreviated" href="mailto:doll@theochem.uni-stuttgart.de">doll@theochem.uni-stuttgart.de</a>
phone: +49 (0)711-685-64425
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