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Re: [lammps-users] Query regarding pair_style hybrid
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Re: [lammps-users] Query regarding pair_style hybrid

From: Axel Kohlmeyer <akohlmey@...24...>
Date: Fri, 3 Nov 2017 09:25:09 -0400

On Fri, Nov 3, 2017 at 3:53 AM, Prerna Khullar <prerna.khullar@...7209...> wrote:
Dear all,

I am currently having a problem with pair_style hybrid.
I want to simulate water on iron surface and I have entered the following

pair_style      hybrid eam/fs lj/cut/tip4p/long 1 2 1 1 0.125 8.5 lj/cut 5.0 lj/cut 5.0
kspace_style    pppm/tip4p 1.0e-4

pair_coeff      * * eam/fs Fe_mm.eam.fs Fe NULL NULL
pair_coeff      1 1 lj/cut/tip4p/long 0.0070575098  3.164350
pair_coeff      1 2 lj/cut/tip4p/long 0.0000 0.0000
pair_coeff      2 2 lj/cut/tip4p/long 0.0000 0.0000
pair_coeff      1 3 lj/cut 1 0.001994627885 2.865181
pair_coeff      2 3 lj/cut 2 0.000000000000 0.000000

But it is giving the error msg as

 Incorrect args for pair coefficients (../pair_eam_fs.cpp:52)

Please can you help me with possible mistake that I might be making or the reason for such an error message

​there is not enough information here to give a definite answer. while there are some ill-conceived choices in the input segment shown, it is syntactically correct and should not create an error unless there are other parts of the input requiring adjustments.



Thank you

Prerna Khullar
Experience certainty. IT Services
Business Solutions

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Dr. Axel Kohlmeyer  akohlmey@...24...
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.