[lammps-users] fix ave/histo can not output msd and rdf ?

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1

Dear All,

I want to calculate msd and RDF of my material system. I found in the manual that these two compute command (compute msd and compute rdf) produce global vector and array respectively.
And it is written that in manual that fix ave/histo can be input by all kind of input (global/per-atom/local scalars and vectors) but when I run my file, error message appear:
“ERROR: Fix ave/histo compute does not calculate a global scalar”

I really appreciate any one can explain the problem and solution.

with best regards,
Mauludi

2

It doesn't make sense to use the output of compute msd and rdf
into fix ave/histo. RDF already does the histrogramming. MSD
is an average, not a histogram. You can save the output
of either of those computes to a file via fix ave/time.

Steve