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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.


axel.​

 

Thank you

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