Hi

I want to calculate rdf for simple system (elemental Zirconium with F-S potential), but this work has not been done. I used these compute and force:

"compute 21 all rdf 100

fix 3 all ave/histo 1 1 1 0 7.6 100 c_21 file temp.histo "

but this error was seen:

"ERROR: Fix ave/histo compute does not calculate a global scalar"

please help me to solve this problem.

yours

salati amin

Hi

I want to calculate rdf for simple system (elemental Zirconium with F-S potential), but this work has not been done. I used these compute and force:

"compute 21 all rdf 100

fix 3 all ave/histo 1 1 1 0 7.6 100 c_21 file temp.histo "

but this error was seen:

"ERROR: Fix ave/histo compute does not calculate a global scalar"

please help me to solve this problem.

yours

salati amin

You want to use fix ave/time instead of fix ave/histo to generate

output (e.g.a file) from compute rdf. The compute rdf doc

page gives an example.

Steve