Error while doing ave/time

LAMMPS LAMMPS General Discussion
1

LAMMPS version 29 Sep 2021

OS: Linux "CentOS Linux 7 (Core)" 3.10.0-1160.11.1.el7.x86_64 on x86_64

Compiler: GNU C++ 8.1.0 with OpenMP not enabled
C++ standard: C++11
MPI v3.1: Open MPI v3.1.5, package: Open MPI XXX.ornl.gov Distribution, ident: 3.1.5, repo rev: v3.1.5, Nov 15, 2019

I ran example from official lammps git repo

– contains a fix 2 all ave/time 100 10 1000 c_myRDF[*] file rdf.first mode vector
It ran without any error.

But when I try to run a following input script which has a setting:

group ti type 2
compute tichunk ti chunk/atom bin/1d z lower 0.05
compute nchunk ti property/chunk tichunk count
fix avechu all ave/time 100 10 1000 c_nchunk[*] file tihistogram.txt  mode vector

variable ax equal lx
variable ay equal ly

Resulted in following error

LAMMPS (29 Sep 2021)
Reading data file ...
  orthogonal box = (0.0000000 0.0000000 0.0000000) to (4.0044570 4.0044570 4.2006360)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  5 atoms
  read_data CPU = 0.002 seconds
Replicating atoms ...
  orthogonal box = (0.0000000 0.0000000 0.0000000) to (8.0089140 8.0089140 8.4012720)
  1 by 1 by 1 MPI processor grid
  40 atoms
  replicate CPU = 0.000 seconds
8 atoms in group ti
ERROR: Invalid fix ave/time command (../fix_ave_time.cpp:105)
Last command: fix 4 all ave/time 100 10 1000 c_nchunk[*] file tihistogram.txt mode vector

How to resolve these issue?

Abhi

2

Instead of

try using:
fix avechu all ave/time 100 10 1000 c_nchunk file tihistogram.txt mode vector

Unlike the example, you seem to have only a vector, not an array.

3

Worked!!

Thanks