The MEMARY consumption of RI_MP2 calculation of periodic system
Bin Gu
gub... at gmail.com
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:
&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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