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

hut... at chem.uzh.ch hut... at chem.uzh.ch
Fri Jul 18 08:11:32 UTC 2014


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

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
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland

-----cp... at googlegroups.com wrote: -----
To: cp... at googlegroups.com
From: Bin Gu 
Sent by: cp... at googlegroups.com
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: 

        FRACTION 1.0
          EPS_SCHWARZ 5.0E-10
          CUTOFF_RADIUS  10.0
          T_C_G_DATA  ../t_c_g.dat
          MAX_MEMORY 750

           METHOD  RI_MP2_GPW
           MEMORY    1000  # the memory
           NUMBER_PROC 10
           CUTOFF      300
           REL_CUTOFF  50
           EPS_FILTER  1.0E-12
           EPS_GRID    1.0E-8

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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