# URL : https://lammps.sandia.gov/ # Manual: https://lammps.sandia.gov/doc/Manual.html #dimension 3 #newton on #units : mass len time energy velocity force Temp press viscosity charge E-field dipole density # real : g/mol A fs kcal/mol A/fs kcal/mol.A K atm poise e V/A e.A g/cm3 # metal : g/mol A ps eV A/ps eV/A K bars poise e V/A e.A g/cm3 # si : kg m s J m/s N K Pa Pa.s C V/m C.m kg/m3 # cgs : g cm s erg cm/s dynes K dyne/cm2 poise esu dyne/esu 10^18debye g/cm3 # electron: me bohr fs Hr bohr/au Hr/bohr K Pa e V/cm debye units metal #atom_style atomic atom_style charge #boundary x y z: [x,y,z]= p(eriodic) boundary p p p box tilt large read_data lmp_tmp.data pair_style born/coul/long 10.0 #In Zn O Ga pair_coeff 1 1 0.0000 1.0000 0.0000 0.0000 0.0000 pair_coeff 1 2 0.0000 1.0000 0.0000 0.0000 0.0000 pair_coeff 1 3 1293.6000 0.3310 0.0000 4.3250 0.0000 pair_coeff 1 4 0.0000 1.0000 0.0000 0.0000 0.0000 pair_coeff 2 2 0.0000 1.0000 0.0000 0.0000 0.0000 pair_coeff 2 3 600.0000 0.3370 0.0000 0.0000 0.0000 pair_coeff 2 4 0.0000 1.0000 0.0000 0.0000 0.0000 pair_coeff 3 3 25.4100 0.6940 0.0000 32.3200 0.0000 pair_coeff 3 4 2339.7700 0.2740 0.0000 0.0000 0.0000 pair_coeff 4 4 0.0000 1.0000 0.0000 0.0000 0.0000 kspace_style ewald 1.0e-4 #neighbor 2.0 bin #neigh_modify delay 10 every 1 neigh_modify delay 0 #dump user-defined ID group-ID style nCycleStepForDump FileName args # style: atom atom/gz atom/mpiio cfg cfg/gz cfg/mpiio custom custom/gz custom/mpiio # dcd h5md image local molfile movie netcdf netcdf/mpiio vtk xtc xyz xyz/gz xyz/mpiio # style=movie: mpg, avi, m4v # style=custom: args=id(AtomId), (mol(MoleculeID), proc, procp1, type(AtomType), element, mass # x, y, z(unscaled atom coords), xs, ys, zs(scaled coords), xu, yu, zu(unwrapped coords) # xsu, ysu, zsu(scaled unwrapped), ix, iy, iz(box image) # vx, vy, vz(velocities), fx, fy, fz(forces on atom), # q(atom charge), mux, muy, muz, mu(orientation of dipoles) # radius, diameter, omegax, omegay, omegaz, # angmomx, angmomy, angmomz, tqx, tqy, tqz, # c_ID, c_ID[N], f_ID, f_ID[N], v_name dump 1 all custom 1000 lmp_tmp.dump id type xs ys zs ix iy iz dump 2 all xtc 1000 lmp_tmp.xtc #dump d0 all image 100 dump.*.jpg type type #dump d1 mobile image 500 snap.*.png element element ssao yes 4539 0.6 #dump d2 all image 200 img-*.ppm type type zoom 2.5 adiam 1.5 size 1280 720 #dump m0 all movie 1000 movie.mpg type type size 640 480 #dump m1 all movie 1000 movie.avi type type size 640 480 #dump m2 all movie 100 movie.m4v type type zoom 1.8 adiam v_value s #timestep 0.001 #thermo_style custom step etotal temp press lx vol #thermo 500 #fix f1 all box/relax iso 0.0 vmax 0.01 #min_style cg #minimize 0.0 1.0e-20 1000 100000 timestep 0.001 thermo_style custom step time temp epair emol etotal press vol density thermo 10 velocity all create 300.0 12345 fix 1 all npt temp 300.0 3000.0 0.2 iso 0.0 0.0 0.2 run 50000 #fix 2 all npt temp 3000.0 300.0 0.2 iso 0.0 0.0 0.2 #timestep 0.001 #run 50000 write_restart lmp_tmp.restart