I have a question about using gyration/chunk function.
The version of LAMMPS I installed is 11Apr15.
I want to calculate radius of gyration of each molecule,
using compute chunk/atom with compute gyration/chunk command.
However, whenever i tried to use it, Error message below is always shown.
ERROR: Illegal compute gyration/chunk command (…/compute_gyration_chunk.cpp:50)
I don’t know why this error occurs.
Syntax of compute gyration/chunk is
compute ID group-ID gyration/chunk chunkID.
And my command line is
compute bcpRg bcp gyration/chunk bcpmol
What’s wrong in my input script?
In log file,
group bcp type 2 3
104832 atoms in group bcp
group pmma type 2
33280 atoms in group pmma
group ps type 3
71552 atoms in group ps
group bw type 1
5408 atoms in group bw
group uw type 4
5408 atoms in group uw
Rg calculation
compute bcpmol bcp chunk/atom molecule nchunk once limit 0 ids once compress no
compute bcpRg bcp gyration/chunk bcpmol
ERROR: Illegal compute gyration/chunk command (…/compute_gyration_chunk.cpp:50)
I have a question about using gyration/chunk function.
The version of LAMMPS I installed is 11Apr15.
I want to calculate radius of gyration of each molecule,
using compute chunk/atom with compute gyration/chunk command.
However, whenever i tried to use it, Error message below is always shown.
ERROR: Illegal compute gyration/chunk command
(../compute_gyration_chunk.cpp:50)
I don't know why this error occurs.
Syntax of compute gyration/chunk is
compute ID group-ID gyration/chunk chunkID.
And my command line is
compute bcpRg bcp gyration/chunk bcpmol
What's wrong in my input script?
nothing. there seems to be a typo in line 45 of the source code to
compute gyration/chunk. if you change it as indicated below, it should work.