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


From: Prerna Khullar <prerna.khullar@...7209...>
Date: Fri, 3 Nov 2017 13:23:50 +0530

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

Thank you

Prerna Khullar
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