LAMMPS (27 Oct 2021) # monolayer MoS2 units metal boundary p p f processors * * 1 atom_style atomic read_data single_layer_MoS2.data Reading data file ... triclinic box = (0.0000000 0.0000000 -100.00000) to (51.152320 44.299209 100.00000) with tilt (25.576160 0.0000000 0.0000000) 1 by 1 by 1 MPI processor grid reading atoms ... 768 atoms read_data CPU = 0.043 seconds mass * 32.065 # mass of sulphur atom , uint: a.u.=1.66X10^(-27)kg mass 1 95.94 # mass of molebdenum atom , uint: a.u.=1.66X10^(-27)kg ########################## Define potentials ################################ pair_style sw/mod maxdelcs 0.25 0.35 pair_coeff * * tmd.sw.mod Mo S S Reading sw potential file tmd.sw.mod with DATE: 2018-03-26 ######################################################################### ### Simulation settings #### timestep 0.001 velocity all create 300.0 12345 ############################ # Output thermo 500 thermo_style custom step etotal pe ke temp thermo_modify lost warn ###### Run molecular dynamics ###### fix thermostat all nve run 5000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.158796 ghost atom cutoff = 5.158796 binsize = 2.579398, bins = 30 18 78 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair sw/mod, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.466 | 3.466 | 3.466 Mbytes Step TotEng PotEng KinEng Temp 0 -899.28605 -929.02881 29.742759 300 500 -899.28626 -922.45519 23.168929 233.69313 1000 -899.29247 -925.86547 26.573002 268.02828 1500 -899.27957 -916.95478 17.675214 178.28084 2000 -899.28171 -918.38728 19.105573 192.70814 2500 -899.28732 -922.50423 23.21691 234.17709 3000 -899.28195 -918.74112 19.459174 196.27473 3500 -899.27944 -918.03105 18.751604 189.13784 4000 -899.28397 -920.50737 21.223397 214.06955 4500 -899.28386 -919.79154 20.507685 206.85053 5000 -899.28077 -918.78947 19.508698 196.77425 Loop time of 5.84317 on 1 procs for 5000 steps with 768 atoms Performance: 73.932 ns/day, 0.325 hours/ns, 855.700 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6796 | 5.6796 | 5.6796 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026354 | 0.026354 | 0.026354 | 0.0 | 0.45 Output | 0.0014959 | 0.0014959 | 0.0014959 | 0.0 | 0.03 Modify | 0.090437 | 0.090437 | 0.090437 | 0.0 | 1.55 Other | | 0.04524 | | | 0.77 Nlocal: 768.000 ave 768 max 768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 354.000 ave 354 max 354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 20480.0 ave 20480 max 20480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20480 Ave neighs/atom = 26.666667 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:06