Dear Developers,
I am currently studying a liquid system of approximately 40,000 atoms in a 50x50x200 cell using DLPOLY v4.08.
The computer to which I have access has nodes of 8, 16 or 32 processor cores. I have therefore attempted some scaling tests on each node to evaluate my most efficient option.
However, in the OUTPUT file of each simulation, I receive the following message;
8 CORE:
node/domain decomposition (x,y,z): 1 1 8
cutoffs driven limit on largest possible decomposition: 144 nodes/domains (3,3,16)
cutoffs driven limit on largest balanced decomposition: 8 nodes/domains (1,1,8)
link-cell decomposition 1 (x,y,z): 3 3 2
warning issued 100
*** warning - primary link cell algorithm has a link cell dimension that is < 3 !!! ***
*** DL_POLY_4 RUNNING IN LOW EFFICIENCY MODE !!! ***
16 CORE:
node/domain decomposition (x,y,z): 1 2 8
cutoffs driven limit on largest possible decomposition: 144 nodes/domains (3,3,16)
cutoffs driven limit on largest balanced decomposition: 8 nodes/domains (1,1,8)
link-cell decomposition 1 (x,y,z): 3 1 2
warning issued 100
*** warning - primary link cell algorithm has a link cell dimension that is < 3 !!! ***
*** DL_POLY_4 RUNNING IN LOW EFFICIENCY MODE !!! ***
32 CORE:
node/domain decomposition (x,y,z): 2 2 8
cutoffs driven limit on largest possible decomposition: 144 nodes/domains (3,3,16)
cutoffs driven limit on largest balanced decomposition: 8 nodes/domains (1,1,8)
link-cell decomposition 1 (x,y,z): 1 1 2
warning issued 100
*** warning - primary link cell algorithm has a link cell dimension that is < 3 !!! ***
*** DL_POLY_4 RUNNING IN LOW EFFICIENCY MODE !!! ***
Could you please explain to what I can do to increase the efficiency of the DLPOLY simulation.
Kind Regards
Michael
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