[lammps-users] [Re]: compute rdf command

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1

Thanks, Steve.

When I use

compute out all rdf 500
fix 3 all ave/time 1 1 1 c_out file out.rdf off 1

but I obtain the error message:

ERROR: Fix ave/time compute does not calculate a scalar

Would you kind to give me a detailed suggestion?

Thanks in advance,

Regards,

============= Original Message ===================

Use it with fix ave/time, which can write to a file. The 4.15
section of the howto pages of the manual, give lots
of details/suggestions on how computes work and how to
use their output in various ways.

Steve

2

Add mode vector as an option to fix ave/time. Its doc page discusses
what kind of inputs it takes. The doc page for compute rdf explains
what kind of outputs it produces. You have to match the two up.
Section 4.15 gives an overview of all of it. I suggest you read those
doc pages carefully.

Steve