I am using LAMMPS to simulate an eam system recently. I have met a problem.
When I used boundary as “s s p”, the whole system will rotate.
I had use the commands:
echo both
units metal
atom_style atomic
boundary s s p
timestep 0.001
region simbox block -300 300 -300 300 -300 300 units box
create_box 2 simbox
lattice fcc 4.0500
region cube block -30 30 -30 30 -30 30 units box
create_atoms 1 region cube
set group all type/fraction 2 1 12393
mass 1 63.546
mass 2 26.9815
pair_style eam/alloy
pair_coeff * * AlCu.eam.alloy Cu Al
#################### Equilibriation ####################
min_style cg
minimize 1.0e-8 1.0e-8 1000 10000
velocity all create 100 49284121 mom yes rot yes
fix 0 all nvt temp 100 100 0.1
thermo 1000
thermo_style custom step temp pe ke etotal
dump 000 all custom 1000 dumpequilibration.lammpstrj id type x y z
reset_timestep 0
run 100000
unfix 0
I am using LAMMPS to simulate an eam system recently. I have met a
problem.
When I used boundary as "s s p", the whole system will rotate.
I had use the commands:
echo both
units metal
atom_style atomic
boundary s s p
timestep 0.001
region simbox block -300 300 -300 300 -300 300 units box
create_box 2 simbox
lattice fcc 4.0500
region cube block -30 30 -30 30 -30 30 units box
create_atoms 1 region cube
set group all type/fraction 2 1 12393
mass 1 63.546
mass 2 26.9815
pair_style eam/alloy
pair_coeff * * AlCu.eam.alloy Cu Al
#################### Equilibriation ####################
min_style cg
minimize 1.0e-8 1.0e-8 1000 10000
velocity all create 100 49284121 mom yes rot yes
fix 0 all nvt temp 100 100 0.1
thermo 1000
thermo_style custom step temp pe ke etotal
dump 000 all custom 1000
dumpequilibration.lammpstrj id type x y z
reset_timestep 0
run 100000
unfix 0
##############################################################################
May anyone give some advice to make the system not rotate?
i just ran your input with the current version of LAMMPS, and there is
no visible rotation.
rotational velocities as computed via the omega() variable function
remain under +/-5.e-17, i.e. are within the range of numerical noise,
throughout the run in every direction.
axel.