LAMMPS WWW Site - LAMMPS Documentation - LAMMPS Mailing List Archives
Re: [lammps-users] Problem with ave/time and ave/chunck
[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]

Re: [lammps-users] Problem with ave/time and ave/chunck


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Tue, 27 Jun 2017 11:12:15 -0400

On Tue, Jun 27, 2017 at 10:57 AM, Hasan, Mohammad [mihasan]
<M.Hasan4@...6600...> wrote:
> Dear all,
>
>
>
> I am having a problem in outputting data per chunk. The problem is that the
> generated output files (generated by either ave/time or ave/chunk commands)
> are empty although they shouldn’t be. I am using LAMMMPS version
> 31-March-2017.
>
>
>
> The input code is given below:
>
>
>
> ###
>
> read_restart Restart.file
>
> change_box all z final -57.5 137.5
>
>
>
> pair_style lj/cut/coul/long 13
>
> pair_modify tail yes
>
> kspace_style pppm 1.0e-5
>
>
>
> neighbor 2.0 bin
>
> neigh_modify delay 10 check yes
>
>
>
> region EDGE block 1.2 38.5 1.2 38.5 77.5 78.5
>
> delete_atoms region EDGE mol yes
>
>
>
> compute HMOL all chunk/atom molecule
>
> compute MSD all msd/chunk HMOL
>
>
>
> fix TEMP all nvt temp 300 300 8
>
>
>
> fix 1 all ave/time 1 1 1 c_MSD[*] file MSD.out mode vector
>
> fix 2 all ave/chunk 1 1 1 HMOL vz file tmp.vz
>
>
>
> timestep 2
>
> run 100
>
> ###
>
> Any idea on why this happens?

no.

when i add your computes and ave fixes to the micelle example of the
LAMMPS distribution, and run the input with the latest LAMMPS version
(i.e. 23 June 2017), i do get output files.

axel.

>
>
>
> Thank you very much,
>
> M. Hasan
>
>
>
>
> ------------------------------------------------------------------------------
> Check out the vibrant tech community on one of the world's most
> engaging tech sites, Slashdot.org! http://sdm.link/slashdot
> _______________________________________________
> lammps-users mailing list
> lammps-users@lists.sourceforge.net
> https://lists.sourceforge.net/lists/listinfo/lammps-users
>



-- 
Dr. Axel Kohlmeyer  akohlmey@...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.