LAMMPS WWW Site - LAMMPS Documentation - LAMMPS Mailing List Archives
[lammps-users] pair style hybrid/overlay
[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]

[lammps-users] pair style hybrid/overlay


From: surendra jain <jainsk.iitkgp@...24...>
Date: Wed, 23 Aug 2017 20:57:40 +0530

Dear Lammps Users,

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

The following is my input script

pair_style   hybrid/overlay lj/cut 12.0 lj/cut/coul/long/soft 2.0 0.5
10.0 10.0 12.0
bond_style      harmonic
angle_style     harmonic
pair_modify     mix arithmetic


read_data       lammps_data.dat

pair_coeff      * *  lj/cut 0.0      0.0
pair_coeff      1 8  lj/cut 0.1279   3.545
pair_coeff      2 8  lj/cut 0.00     0.00
pair_coeff      3 8  lj/cut 0.1743   3.740
pair_coeff      4 8  lj/cut 0.0      0.0
pair_coeff      5 8  lj/cut 0.2485   3.345
pair_coeff      6 8  lj/cut 0.2237   3.365
pair_coeff      7 8  lj/cut 0.0939   3.075
pair_coeff      8 8  lj/cut 0.2941   3.730

pair_coeff      1 9  lj/cut/coul/long/soft 0.0546   3.08   0.95
pair_coeff      2 9  lj/cut/coul/long/soft 0.00     1.4    0.95
pair_coeff      3 9  lj/cut/coul/long/soft 0.0744   3.275  0.95
pair_coeff      4 9  lj/cut/coul/long/soft 0.00     1.4    0.95
pair_coeff      5 9  lj/cut/coul/long/soft 0.106    2.88   0.95
pair_coeff      6 9  lj/cut/coul/long/soft 0.0955   2.9    0.95
pair_coeff      7 9  lj/cut/coul/long/soft 0.04     2.610  0.95

pair_coeff      1 10  lj/cut/coul/long/soft 0.0934   3.205  0.95
pair_coeff      2 10  lj/cut/coul/long/soft 0.00     1.525  0.95
pair_coeff      3 10  lj/cut/coul/long/soft 0.127    3.4    0.95
pair_coeff      4 10  lj/cut/coul/long/soft 0.00     1.525  0.95
pair_coeff      5 10  lj/cut/coul/long/soft 0.181    3.005  0.95
pair_coeff      6 10  lj/cut/coul/long/soft 0.163    3.025  0.95
pair_coeff      7 10  lj/cut/coul/long/soft 0.0685   2.735  0.95

pair_coeff      8 8  lj/cut 0.2941   3.73
pair_coeff      9 9  lj/cut/coul/long/soft 0.053654  2.8   1.0
pair_coeff      9 10  lj/cut/coul/long/soft 0.0917    2.925 1.0
pair_coeff      10 10  lj/cut/coul/long/soft 0.1569    3.05  1.0
pair_coeff      8  9   lj/cut 0.1255   3.265
pair_coeff      8  10   lj/cut 0.2148   3.39

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

Best Regards,
Surendra