#--------------initail units real dimension 3 boundary p p p atom_style full #------------variable variable Tstep equal 0.001 variable R1ns equal 1e3 variable R2ns equal 2e7 variable R10ns equal 1e8 variable freqThermo equal 50 variable Max_iter equal 10000 variable Max_eva equal 10000 variable freqDump equal 50 variable N_one equal 10000 variable N_pages equal 10*${N_one} read_data module.data variable Volume equal lx*ly*lz print "${Volume}" #---------------------Group group hy type 7 group ox type 6 group ca type 1 group na type 2 group cl type 3 group s type 4 group mo type 5 group MoS2_Gra union mo s ca group H2o union hy ox group MoS2 union mo s include pair_coeff.txt #---------------thermo timestep ${Tstep} thermo ${freqThermo} thermo_style custom step temp pe etotal thermo_modify lost warn #------------------equilization fix odd ca setforce NULL NULL 0 neigh_modify every 1 one ${N_one} page ${N_pages} fix 1 MoS2_Gra setforce 0 0 0 #fix lim all nve/limit 0.1 #minimize 1.0e-7 1.0e-7 ${Max_iter} ${Max_eva} #write_data modole2.data nocoeff #fix Shake H2o shake 0.0001 20 10 b 1 a 1 mol h2o #--------------equilization Round 2 dump what all atom 1 what.lammpstrj fix NPT all npt temp 300 300 5 iso 1 1 1 run ${R1ns} print "${Volume}" unfix NPT