Question about fix pour/dev/packing

Submitted by J_Wang on Thu, 10/06/2011 - 15:27

Hi my friends,

Are there anybody can explain a very basic question for me? In the document about the fix pour/dev/packing commad, it says:

vol values = fraction Nattempt
fraction = desired volume fraction for filling insertion volume
Nattempt = max # of insertion attempts per atom

What's the meaning of max # of insertion attempts per atom? Is it the maximum number of particles inserted in the box? What will happen if the maximum number of atoms have been reached but the desired solid fraction has not got yet?

Thanks.

Wang

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ckloss's picture

ckloss | Thu, 10/06/2011 - 15:37

>>Nattempt = max # of insertion attempts per atom
This basically applies to all insertion commands (fix insert/stream, fix insert/pack, fix pour/dev, fix pour,...)
The meaning is the number of tries for the overlap check, e.g. if you want to insert 10 particles and have Nattempt = 20, the code will in total try 200 positions at maximum for the particle insertion so that the packing does not overlap. If you set e.g. overlapcheck = no for fix insert/pack, this setting is unimportant then.

Christoph

PS: Check out fix insert/pack, it has greater possibilities than fix pour/dev/packing