Excuse
I want simulate Si and graphene in collision course.
In the case, I use the in.Si file. It can useful when I use CPU to run that.
But when I open the GPU-accelerate. It can not work.
The file are all in attached files.
When I turn the newton off.
Lammmps show me "ERROR: Pair style AIREBO requires newton pair on"
But if I turn newton on.
It show me another ERROR "ERROR: Pair style sw/gpu requires newton pair off"
Does it mean I can not use GPU-accelerate when I use AIREBO and sw?
Thanks
In.file:
LAMMPS simulation for Si/graphene composite
suffix gpu
#package gpu force/neigh 0 0 1
package gpu 1 gpuID 0 0
boundary p p f
units metal
atom_style atomic
newton off
read_data backmapping.NVT.MDnew.data
# define atomic mass of Si and C and Ga
mass 1 28.085 # Si
mass 2 12.0 # C
mass 3 69.723 # Ga
pair_style hybrid/overlay sw lj/cut 8.315 airebo 3.0 zbl 0.5 1
pair_coeff 1 1 zbl 14.0 14.0
pair_coeff * * sw /opt/lammps-16Feb16/potentials/Si.sw Si NULL NULL
pair_coeff 1 2 lj/cut 0.008909 3.326
pair_coeff 1 2 zbl 14.0 6.0
pair_coeff 1 3 zbl 14.0 31.0
pair_coeff * * airebo /opt/lammps-16Feb16/potentials/CH.airebo NULL C NULL
pair_coeff 2 2 zbl 6.0 6.0
pair_coeff 2 3 zbl 6.0 31.0
pair_coeff 3 3 zbl 31.0 31.0
delete_atoms overlap 0.5 all all
# MD setting
thermo 100
thermo_style custom step temp pe etotal pxx pzz
thermo_modify lost ignore
dump 1 all cfg 100 Si_graphene.*.cfg mass type xs ys zs c_atomPE type c_kinetic
timestep 0.01
fix 1 all nve
run 20000
write_data backmapping.NVT.MD.data
in.Si (1.17 KB)
backmapping.NVT.MDnew.data (258 KB)
newton.off.log.lammps (1.33 KB)
newton.on.log.lammps (1.33 KB)