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Re: [lammps-users] pair style hybrid/overlay
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Re: [lammps-users] pair style hybrid/overlay


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Wed, 23 Aug 2017 11:33:50 -0400



On Wed, Aug 23, 2017 at 11:27 AM, surendra jain <jainsk.iitkgp@...24...> wrote:
Dear Lammps Users,

  I am getting positive  Ecoul energy upon using hybrid/overlay and
pair soft potential.

​[...]​


------------------------------------------------------------------------------
My output is

step c_mytemp PotEng KinEng Fmax E_vdwl E_coul E_pair E_bond E_angle
E_long E_tail
       0            0   -6802.3025            0    13.205609
-157.76455    860.18924   -6802.3025 1.6519924e-06 2.901221e-06
-7504.7272            0
     100       100.01   -6807.4904    39.052517    101.62033
-177.30824    856.13907   -6826.1205    18.314208   0.31585366
-7504.9513

---------------------- ----------------------------------------------------

 Can someone tell me why I am getting positive coul energy

​please read the documentation more carefully and look up what E_coul stands for.
it is quite common to have that term positive for setups like yours with a kspace solver.

axel.

 

Best Regards,
Surendra

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--
Dr. Axel Kohlmeyer  akohlmey@...92......  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.