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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: Axel Kohlmeyer <akohlmey@...24...>
Date: Sat, 19 Aug 2017 08:05:40 -0400



On Sat, Aug 19, 2017 at 7:44 AM, Sharma MD <sa.md.dtm@...24...> wrote:
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.

​right away or after a while?
do you see if you visualize your system?​


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.

there is not enough information ​to say anything specific.
i have to repeat, it *cannot* be the pair_style / pair_coeff commands causing this error directly.

axel.
 


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 <sa.md.dtm@...24...> 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.

axel.​

 


Kindly suggest the solutions.

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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.




--
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.