doubt regarding- compute chunk/atom bin

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1

hello everyone,

I am calculating density profiles of two liquid mixtures confined between the surfaces,using the command below

compute cc5 liq1 chunk/atom bin/1d z -3.35 0.5 units box
fix zde2 liq1 ave/chunk 10 10000 100000 cc5 density/mass file liq1.profile ave running
compute cc5 liq2 chunk/atom bin/1d z -3.35 0.5 units box
fix zde2 liq2 ave/chunk 10 10000 100000 cc5 density/mass file liq2.profile ave running

when i plot this two density profiles together(taking the last one) after 10 ns I got symmetrical density profiles for this two liquids but when i want to run it more steps using the restart file generated from my previous run1 ,i didnot the symmetrical profiles.

Everytime When i used the restart file of my previous run in order to run further using the same density command i didnot get the symmetrical density profiles what i get in my previous run. i am attaching the picture of my profiles .can anyone help me??is thecomute chunk dontstore the previous data?

image.png

2

is thecomute chunk dontstore the previous data?

Computes are instantaneous, they don’t store past results.
It is fix ave/time ave running command that is storing old info.

But as its doc page says (same for all fix ave fixes) it does
not store info in the restart file. So the running ave will not
persist across multiple restarts.

That logic would have to be added to the code.

Steve

image.png

3

Ok, thanks for the clarification.

image.png

4

can i use fix recenter command (fix 9 ionic recenter NULL NULL INT) so that my center of mass coordinated will fix,so that every time the profiles wont distrub.will it be ok to use ?

image.png