Using hybrid command, return different v_enonbond value

LAMMPS LAMMPS Mailing List Mirror
1

I got the same evdwl from two input files, which is expected. Note all your energy terms are positive, which is not a good sign.

::::::::::::::

lammps_statistics.inst1

::::::::::::::

Time-averaged data for fix 2

TimeStep v_etotal v_ekin v_epot v_ebond v_eangle v_etors v_enonbond

0 17784.2 9806.38 7977.85 4842.4 7812.06 12712.9 3988.41

::::::::::::::

lammps_statistics.inst2

::::::::::::::

Time-averaged data for fix 2

TimeStep v_etotal v_ekin v_epot v_ebond v_eangle v_etors v_enonbond

0 17784.2 9806.38 7977.85 4842.4 7812.06 12712.9 3988.41

You should try updating your LAMMPS version.

Ray

2

Dear Ray

Thank you for answering.

I have 3 questions.

  1. The .in file and data.file have no mistake, right?

The files were converted by another MD simulator OCTA.

  1. I have used lammps-28Jun14. Does it occurs rarely that MD simulator output mistaken value when use old ver simulator?

  2. Does it mean that as initial state, it is too close the distance between particles?

Note all your energy terms are positive, which is not a good sign.

Pleas tell me.

Best regards.

Yuki

3

Dear Ray

Thank you for answering.

I have 3 questions.

1. The .in file and data.file have no mistake, right?

The files were converted by another MD simulator OCTA.

That I didn't check. You should validate the conversion and your structure
carefully.

2. I have used lammps-28Jun14. Does it occurs rarely that MD simulator
output mistaken value when use old ver simulator?

Not sure. Try the most recent version.

3. Does it mean that as initial state, it is too close the distance
between particles?

Could be, or it could be your force field parameters.

Ray

4

Dear Ray

Thank you for answering.

I will try to run the most recent version !

Yuki