LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-73-g36fa601fe0) using 1 OpenMP thread(s) per MPI task # monolayer MoS2 units metal boundary p p f processors * * 1 atom_modify map array atom_style atomic read_data single_layer_MoS2.data Reading data file ... triclinic box = (0 0 -100) to (51.15232 44.299209 100) with tilt (25.57616 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:219) 1 by 1 by 1 MPI processor grid reading atoms ... 768 atoms read_data CPU = 0.002 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 rebomos pair_coeff * * MoS.rebomos Mo S S Reading rebomos potential file MoS.rebomos with DATE: 2013-11-04 ######################################################################### ### Simulation settings #### timestep 0.001 velocity all create 300.0 12345 loop geom ############################ # 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 = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 13.4 ghost atom cutoff = 13.4 binsize = 6.7, bins = 12 7 30 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair rebomos, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step TotEng PotEng KinEng Temp 0 -5466.9785 -5496.7212 29.742759 300 500 -5466.964 -5482.6985 15.734505 158.7059 1000 -5466.9615 -5480.9492 13.98763 141.08607 1500 -5466.964 -5482.6912 15.727258 158.63281 2000 -5466.9657 -5483.3606 16.394878 165.36675 2500 -5466.9624 -5481.6253 14.662948 147.89765 3000 -5466.9642 -5482.7515 15.7873 159.23842 3500 -5466.9654 -5483.3789 16.413502 165.5546 4000 -5466.9628 -5481.848 14.885236 150.13977 4500 -5466.9648 -5483.5045 16.539775 166.82825 5000 -5466.9649 -5483.4932 16.528298 166.71249 Loop time of 19.1009 on 1 procs for 5000 steps with 768 atoms Performance: 22.617 ns/day, 1.061 hours/ns, 261.768 timesteps/s, 201.038 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.042 | 19.042 | 19.042 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018451 | 0.018451 | 0.018451 | 0.0 | 0.10 Output | 0.00015575 | 0.00015575 | 0.00015575 | 0.0 | 0.00 Modify | 0.023931 | 0.023931 | 0.023931 | 0.0 | 0.13 Other | | 0.01658 | | | 0.09 Nlocal: 768 ave 768 max 768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1158 ave 1158 max 1158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 141824 ave 141824 max 141824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141824 Ave neighs/atom = 184.66667 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:19