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Re: [lammps-users] (no subject)

From: Steve Plimpton <sjplimp@...24...>
Date: Wed, 2 May 2018 09:01:31 -0600

There is no compute com/msd command in LAMMPS.
Maybe you want compute msd/chunk ?


On Tue, May 1, 2018 at 12:06 AM, shub das <dasshub29@...24...> wrote:

---------- Forwarded message ----------
From: shub das <dasshub29@...24...>
Date: Tue, May 1, 2018 at 10:44 AM

hello everyone,

I want to calculate mean-squared displacement (MSD) for multiple chunks of atoms

but when i try to use the following command ,it gives me error ERROR: Unknown compute style (../modify.cpp:986)

and i am using lammps-30july2016

can anyone help me??

compute cc1 water chunk/atom molecule
compute myChunk water com/msd cc1
fix 1 water ave/time 100 1 100 c_myChunk[*] file tmp.out mode vector