[molpro-user] u-ccsd/f12 calculation fails

[Klaus Doll]

Dear Liming, Theo,
could you please try to run your inputs with

gparam,ibank=1

e.g. after the memory card.
This should hopefully fix the problem,
best wishes
Klaus


On 03/20/2016 06:27 AM, 王黎明 wrote:
> Dear Theodorus,
>
> 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".
>
> 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.
>
> Best Wishes
>
> Liming
>
>
>     -----原始邮件-----
>     *发件人:* "DE BRUIN Theodorus" <theodorus.de-bruin at ifpen.fr
>     <mailto:theodorus.de-bruin at ifpen.fr>>
>     *发送时间:* 2016年3月11日 星期五
>     *收件人:* "molpro-user at molpro.net <mailto:molpro-user at molpro.net>"
>     <molpro-user at molpro.net <mailto:molpro-user at molpro.net>>
>     *抄送:*
>     *主题:* [molpro-user] u-ccsd/f12 calculation fails
>
>     Dear All,
>
>     I’m a relatively new user of Molpro.
>
>     I’m trying to make an UCCSD-F12 calculation on a hydrocarbon
>     system containing 24 atoms, with : memory,6000,M
>
>     From the hardware side, I’m using a single core on a node that has
>     in total 16 cores and 64 GB RAM.
>
>     The calculation stops with the following message at the end:
>
>     CPU time for transformed integrals            3230.24 sec
>
>     ? Error
>
>     ? actual memory layout of target op is different from the expected one
>
>     ? The problem occurs in LoadF12Op
>
>     I appreciate your help to overcome this error.
>
>     Kind regards,
>
>     Theo
>
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>
> --
> Liming Wang, Ph D
> School of Chemistry & Chemical Engineering
> South China University of Technology
> 381, Wushan Rd.
> Guangzhou, China 510640
> E-Mail: wanglm at scut.edu.cn <mailto:wanglm at scut.edu.cn>
> ResearchGate: https://www.researchgate.net/profile/Liming_Wang6
>
>
>
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-- 
Klaus Doll
Molpro Quantum Chemistry Software
Institute of Theoretical Chemistry
Pfaffenwaldring 55
D-70569 Stuttgart
Germany
e-mail: doll at theochem.uni-stuttgart.de
phone:  +49 (0)711-685-64425

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