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Re: [lammps-users] Problem in pair_style hybride
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Re: [lammps-users] Problem in pair_style hybride


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Thu, 17 Aug 2017 10:31:03 -0400



On Thu, Aug 17, 2017 at 10:14 AM, Paul Swain <swainpaul4@...1125.....> wrote:
Dear all,
I'm using hybrid pair_style to define interatomic interactions by using the following command in the latest version of lammps,

pair_style    hybrid eam/alloy table spline 3001 table spline 3001
pair_coeff   * *  eam/alloy copper.alloy Cu NULL
pair_coeff   1 2  table a.pot He Cu 3.6
pair_coeff   2 2  table b.pot He He 3.6  

But, I'm experiencing the following error,

lattice        fcc $a origin 0.01 0.01 0.01  orient z  1 -1 -1   orient x 1 1 0 orient y 1 -1 2  spacing 1 1 1
lattice        fcc 3.615 origin 0.01 0.01 0.01  orient z  1 -1 -1   orient x 1 1 0 orient y 1 -1 2  spacing 1 1 1
Lattice spacing in x,y,z = 3.615 3.615 3.615
read_restart   restart.100000
WARNING: Restart file used different # of processors (../read_restart.cpp:717)
  triclinic box = (0.186085 -0.554397 -0.333127) to (613.3 142.233 138.083) with tilt (2.37761 22.8205 -1.29343)
  10 by 4 by 3 MPI processor grid
ERROR: Unknown pair style (../force.cpp:240)

Could anybody please direct me if i'm doing any wrong?

​difficult to say. was that restart generated with a different pair style?​
 
Is it may be due to my older restart file? 

​possible. you could try to convert the restart into a data file and then use that as a starting point​.

axel.


Best,
Paul

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--
Dr. Axel Kohlmeyer  akohlmey@...12...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.