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Re: [lammps-users] rerun command
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Re: [lammps-users] rerun command


From: Steve Plimpton <sjplimp@...24...>
Date: Wed, 15 Nov 2017 14:47:48 -0700

This usually happens b/c when you do a rerun you are
not processing dump files that match all the timesteps
that the fix ave/histo command expects to be called on.
What timesteps are your dump files written on?

Steve

On Thu, Nov 9, 2017 at 6:31 AM, Mirshekariyan Babaki, Mehrnaz <mehrnaz.babaki@...1516...> wrote:

Dear all,


I am using the lammps-17Nov16 version of LAMMPS and I want to use the compute cluster command to write a histogram of cluster size. 

First I dumped the trajectories during a MD run with "dump 1 all atom file.lammpstrj" command. After the MD run is completed I tried to compute the cluster size with the following lines:


read_restart file.*.restart


compute cluster all cluster/atom 2.5

compute cc1 all chunk/atom c_cluster compress yes

compute size all property/chunk cc1 count

fix 1 all ave/histo 1000 1 1000 0 30 30 c_size mode vector ave running beyond ignore file tmp.histo


rerun file.lammpstrj dump x y z


However, when the simulation was finished, nothing was written in the histogram output file (tmp.histo), unless the header lines.


Could anyone suggest why the file is not properly generated?


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