units lj atom_style full # VARIABLES # variable fname index lj23328eqP4.lammps05 variable fname index x.lammps05 variable rcut index 4 variable rrcut index 4.0 #variable rcut index 1.44927 variable simname index xcheb1t005-4ptpress4cut${rcut}nvt23328 # variable simname index 10typesljatoms variable temp index 2 variable pressure index 4 variable runtime index 10000 # variable runtime index 10000 variable dstep index 0.0005 variable maxid index 23328 variable numcav index 4 # T = 160000*0.0025 # Initialization log log.${simname}${temp}.txt read_data ${fname} # read_restart cheb1t005-4ptpress4cut13nvt23328.restart.stage3 neighbor 1.5 bin neigh_modify delay 0 every 10 check yes one 12000 page 200000 # uopdate of neibour lists and assigment of sfficient memory pair_style lj/cut ${rcut} # lennard jones, discontinuous cut-off # pair_style lj/long/coul/long off off ${rcut} # with off offf this is equivalent to pair_style lj/cut ${rcut} lennard jones, discontinuous cut-off above pair_coeff 1 1 1.0 1.0 ${rcut} pair_coeff 2 2 1.0 1.0 ${rcut} pair_coeff 3 3 1.0 1.0 ${rcut} group insert type 3 # kspace_style pppm/disp 0.0003 # kspace_modify force/disp/real 0.00005 # kspace_modify force/disp/kspace 0.0005 mix/disp geom # kspace_modify mesh 15 15 15 order 5 gewald/disp 0.69 mix/disp geom pair_modify mix geometric # geometric summation rule for pairs of sigma thermo 100 fix 1 all npt temp ${temp} ${temp} 0.5 iso ${pressure} ${pressure} 5 tchain 10 pchain 10 tloop 2 ploop 2 mtk yes nreset 5000 # NPT thermostat isotropic pressure run 1000 pair_style lj/long/coul/long long off ${rrcut} pair_modify mix geometric pair_coeff 1 1 1.0 1.0 ${rrcut} pair_coeff 2 2 1.0 1.0 ${rrcut} pair_coeff 3 3 1.0 1.0 ${rrcut} kspace_style pppm/disp 0.002 # kspace_modify force/disp/real 0.00005 # kspace_modify force/disp/kspace 0.0005 mix/disp geom # fixed grid given target precision for real space calculation PPPM kspace_modify mesh 12 12 12 order 5 gewald/disp 0.8 mix/disp geom # fixed grid given target precision for k space calculation PPPM # thermo 100 run 1000 kspace_modify force/disp/real 0.00005 # atomatic selection of grid given target precision for real space calculation PPPM kspace_modify force/disp/kspace 0.0005 mix/disp geom # atomatic selection of grid given target precision for k space calculation PPPM run 1000 kspace_modify force/disp/real 0.0005 # play with precision kspace_modify force/disp/kspace 0.005 mix/disp geom # play with precision run 1000 fix 2 all dt/reset 2 0.0005 0.005 0.01 units box # variable time step run 1000