Cell relax in LAMMPS

Wed, Feb 10, 2016

tags: research, lammps These days I am learning how to use LAMMPS.

To allow the simulation cell to relax, you need to specify box/relax with fix command as, :

fix 1 all box/relax tri 0.0

Here it mentions that the cell is triclinic, which meams x, y, z, yz, zx, and xy are controlled independently. And final value 0.0 means pressure to be achieved.

Then you minimize the system as, :

minimize    1.0e-7 0.001 1000 10000

Here the values indicate etol, ftol, maxiter, and maxeval respectively.

For example, if you use MEAM potential with meam.library and meam.coeff files. The LAMMPS input file can be as follows, :

units metal 
boundary p p p 
atom_modify sort 0 0.0 

read_data data_lammps

### interactions 
pair_style meam 
pair_coeff * * meam.library Al Mg Si meam.coeff Al Mg Si 

### run
fix 1 all box/relax tri 0.0
dump dump_all all custom 1 trj_lammps* id type x y z vx vy vz fx fy fz
thermo_style custom step temp press cpu pxx pyy pzz pxy pxz pyz ke pe etotal vol lx ly lz atoms
thermo_modify flush yes
thermo 1
minimize    1.0e-7 0.001 1000 10000