Hybrid potential in Nanocomposite

Hello All,

I am a beginner in LAMMPS and have got stuck in a problem. Will be very nice if anyone can please help.

My problem is I am trying to melt a nanocomposite structure ( Al cube which has vacancies in it full of Si atoms and a carbon nanotube in the center of the Al lattice). I tried to fix Tersoff potential for interaction between C atoms, lj/cut for Al-Si and Al-C & Al_zhou.eam.alloy potential file for interactions between Al-Al.

However, while I was running the simulation, an error is coming while fixing the pair_style hybrid which states "Pair coeff for hybrid has invalid style (…/pair_hybrid.cpp:359)". I checked the error list and am understanding that there is some problem with the hybrid specification but am faling to detect the problem. Can anyone please help? Thanks.

A part of my input script is as follows (lines in bold after which errors are occuring :

dimension 3
boundary p p p
units metal
atom_style molecular
read_data data.nanocomposite

pair_style hybrid eam/alloy lj/cut 10 tersoff

pair_coeff 1 1 Al_zhou.eam.alloy
pair_coeff 1 2 lj/cut 10
pair_coeff 1 3 lj/cut 10
pair_coeff 3 3 SiC.tersoff Si C…

All the other files required for the simulations are being attached below. The input script is in.nanocomposite. Thanks again.

in.nanocomposite (1.47 KB)

SiC.tersoff (1.53 KB)

Al_zhou.eam.alloy (694 KB)

log.lammps (578 Bytes)

Hello All,

I am a beginner in LAMMPS and have got stuck in a problem. Will be very nice
if anyone can please help.

My problem is I am trying to melt a nanocomposite structure ( Al cube which
has vacancies in it full of Si atoms and a carbon nanotube in the center of
the Al lattice). I tried to fix Tersoff potential for interaction between C
atoms, lj/cut for Al-Si and Al-C & Al_zhou.eam.alloy potential file for
interactions between Al-Al.

However, while I was running the simulation, an error is coming while fixing
the pair_style hybrid which states "Pair coeff for hybrid has invalid style
(../pair_hybrid.cpp:359)". I checked the error list and am understanding
that there is some problem with the hybrid specification but am faling to
detect the problem. Can anyone please help? Thanks.

A part of my input script is as follows (lines in bold after which errors
are occuring :

dimension 3
boundary p p p
units metal
atom_style molecular
read_data data.nanocomposite

pair_style hybrid eam/alloy lj/cut 10 tersoff

pair_coeff 1 1 Al_zhou.eam.alloy
pair_coeff 1 2 lj/cut 10
pair_coeff 1 3 lj/cut 10
pair_coeff 3 3 SiC.tersoff Si C.............

Your pair_coeff commands are not complete. Please take a look at pair
hybrid doc page.

Ray

And you must use * * for the tersoff
potential coeff command, not 3 3. See
its doc page for details.

Steve

Thanks a lot.