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[lammps-users] compute ke/atom command
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[lammps-users] compute ke/atom command


From: "????????" <523342894@...1204...>
Date: Mon, 28 May 2018 01:35:08 +0800

Dear All,

        Recently,I meet a question about 'compute  ke/atom' command. I want to dump the kinetic energy of per atom in the simulation box, so I used the command as follows:

>>>compute          kinetic all ke/atom
>>>dump              1 all custom 100000 E.dat c_kinetic
       
        There are 72000 atoms in the simulation box. I think I only dumped c_kinetic once at step 100000, and should get 72000 energy data in E.dat, but actually I got 648072 data in E.dat.
        I have read the manual of LAMMPS. Within the limits of my knowledge, kinetic energy of per-atom is a per-atom scalar quantity, but why this compute calculates a  per-atom vector? What should I do to understand the data in E.dat?
Thank you,
Ray.