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

王黎明 wanglm at scut.edu.cn
Sun Mar 20 06:27:02 CET 2016

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


发件人: "DE BRUIN Theodorus" <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" <molpro-user at molpro.net>
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,





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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
ResearchGate: https://www.researchgate.net/profile/Liming_Wang6

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