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Re: [lammps-users] Regarding Tersoff and Eam pot.
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Re: [lammps-users] Regarding Tersoff and Eam pot.

From: Sharma MD <>
Date: Sat, 19 Aug 2017 17:14:28 +0530

Thanks for the response.

However if i use only single potential in the same program for both the elements. then there is no such error.
pair_style tersoff
pair_coeff * * BeC.tersoff Be Be Be C C C

With the other potential it is causing allocation problem.

what are the probable solutions? My system is also not very big, only 150 000 atoms and i am using 1 processor for both the cases.

On Sat, Aug 19, 2017 at 3:49 PM, Axel Kohlmeyer <akohlmey@...24...> wrote:

On Sat, Aug 19, 2017 at 5:55 AM, Sharma MD <> wrote:
Hello all,
I am using Be and C system in which diamond is cutting beryllium for which potentials have been defined. Tersoff for diamond and eam pot. for Beryllium amd morse pot. between Be and C. But the error occurs.
Following is interatomic potentials code written in MD program:

pair_style hybrid tersoff eam/allloy morse 1.75
pair_coeff * * tersoff SiC.abop.tersoff NULL NULL NULL C C C
pair_coeff * * eam/alloy BeAgrawal.eam.alloy Be Be Be NULL NULL NULL
pair_coeff 1*3 4*6 morse 2.566 1.7798 1.666

ERROR on proc 0:
Failed to allocate 2066932500 bytes for array neigh:binhead <../memory.cpp:64>

​this error message has **nothing** to do with the potentials.



Kindly suggest the 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.