[CP2K:5528] The MEMARY consumption of RI_MP2 calculation of periodic system

[Bin Gu]

Hi Juerg Hutter, 

Thanks a lot for the message. 

It seems out of the ability of our setup. I will try for a smaller system. 

My system is aqueous solvent of one  bio-molecule. The basis sets are 
aug-TZ.
The whole input file is attached. Could you please help to have a look, in 
case any ill-considered parameters in the file ?

Another question,  are both the ROMP2 and UMP2 implemented in cp2k? 
Can I chose ROKS with ROTATION for the system with unpaired  electrons? 

Thanks and best regards, 

Bin Gu

On Friday, July 18, 2014 9:11:36 AM UTC+1, jgh wrote:
>
> Hi 
>
> without knowing details about your system and basis sets, I would 
> estimate that you need about 10TB of memory (absolute minimum) 
> for the calculation. 
> For your setup with 128GB/node, it means that below 100 nodes 
> you will not be able to perform the calculation. 
>
> BTW this would be close to the largest MP2 calculation ever done 
>   
> regards 
>
> Juerg Hutter 
> -------------------------------------------------------------- 
> Juerg Hutter                         Phone : ++41 44 635 4491 
> Institut für Chemie C                FAX   : ++41 44 635 6838 
> Universität Zürich                   E-mail: hut... at chem.uzh.ch 
> <javascript:> 
> Winterthurerstrasse 190 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
>
> -----cp... at googlegroups.com <javascript:> wrote: ----- 
> To: cp... at googlegroups.com <javascript:> 
> From: Bin Gu 
> Sent by: cp... at googlegroups.com <javascript:> 
> Date: 07/18/2014 12:42AM 
> Subject: [CP2K:5528] The MEMARY consumption of RI_MP2 calculation of 
>  periodic system 
>
> Hi everyone: 
>
> I am trying MP2 for a condensed system (21^3 AA cell with 1000  C H O 
> atoms) with  xyz periodic conditions, on a cluster of 10 nodes with the 
> memory of  128GB/node and 24 processors/node.   
>
> I set the HF and MP2 section as: 
>
>  &HF 
>         FRACTION 1.0 
>         &SCREENING 
>           EPS_SCHWARZ 5.0E-10 
>         &END 
>         &INTERACTION_POTENTIAL 
>           POTENTIAL_TYPE TRUNCATED 
>           CUTOFF_RADIUS  10.0 
>           T_C_G_DATA  ../t_c_g.dat 
>         &END 
>         &MEMORY 
>           MAX_MEMORY 750 
>         &END 
>  &END 
>
>  &WF_CORRELATION 
>            METHOD  RI_MP2_GPW 
>            MEMORY    1000  # the memory 
>            NUMBER_PROC 10 
>          &WFC_GPW 
>            CUTOFF      300 
>            REL_CUTOFF  50 
>            EPS_FILTER  1.0E-12 
>            EPS_GRID    1.0E-8 
>          &END 
>  &END 
>
> But the calculation always stopped at the output of: 
>
> HFX_MEM_INFO| Est. max. program size before HFX [MB's]:     5xx MB 
>
> with an Error Messages of Out of Memory. 
>
> For our system, the Memory available for every node is 128G/24=5.3 GB. 
> In this way, it seems the setting of   HF : 750Mb, and 1GB for MP2 are 
> reasonable. 
>
> Is this right?  
> How the memory consumption of MP2 is determined for the MPI 
> implementation? 
> Is NUMBER_PROC 10 relevent ?  I set it as the total number of nodes is 10. 
>
> Thanks very much for any information. 
>
> Bin Gu 
>   
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