The MEMARY consumption of RI_MP2 calculation of periodic system

Bin Gu gub... at
Thu Jul 17 22:42:13 UTC 2014

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 

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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