LAMMPS (18 Feb 2020) units metal atom_style full read_data data.interface Reading data file ... triclinic box = (0 0 0) to (138.4 34.57 34.57) with tilt (0 0 0) 1 by 1 by 1 MPI processor grid reading atoms ... 4096 atoms reading velocities ... 4096 velocities Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 0 special bond factors coul: 0 0 0 0 = max # of 1-2 neighbors 0 = max # of 1-3 neighbors 0 = max # of 1-4 neighbors 1 = max # of special neighbors special bonds CPU = 0.00048995 secs read_data CPU = 0.0104239 secs mass 1 22.98977 neigh_modify delay 10 every 1 pair_style eam/fs pair_coeff * * Na_MendelevM_2014.eam.fs Na timestep 0.002 thermo 500 neighbor 4. bin # Define computes # Global density, no average compute 1 all entropy/atom 0.25 7.75 # Local density, no average compute 2 all entropy/atom 0.25 7.75 local yes # Global density, average over neighbors compute 3 all entropy/atom 0.25 7.75 avg yes 5. # Local density, average over neighbors compute 4 all entropy/atom 0.25 7.75 avg yes 5. local yes dump myDump all custom 500 dump.interface id type x y z c_1 c_2 c_3 c_4 fix 1 all nph x 1. 1. 10. fix 2 all temp/csvr 350. 350. 0.1 64582 run 1000 WARNING: More than one compute entropy/atom (src/USER-MISC/compute_entropy_atom.cpp:136) WARNING: More than one compute entropy/atom (src/USER-MISC/compute_entropy_atom.cpp:136) WARNING: More than one compute entropy/atom (src/USER-MISC/compute_entropy_atom.cpp:136) WARNING: More than one compute entropy/atom (src/USER-MISC/compute_entropy_atom.cpp:136) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 13.2 ghost atom cutoff = 13.2 binsize = 6.6, bins = 21 6 6 5 neighbor lists, perpetual/occasional/extra = 3 2 0 (1) pair eam/fs, perpetual attributes: half, newton on pair build: half/bin/newton/tri stencil: half/bin/3d/newton/tri bin: standard (2) compute entropy/atom, occasional, copy from (4) attributes: full, newton on pair build: copy stencil: none bin: none (3) compute entropy/atom, occasional, copy from (4) attributes: full, newton on pair build: copy stencil: none bin: none (4) compute entropy/atom, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard (5) compute entropy/atom, perpetual, copy from (4) attributes: full, newton on, ghost pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.002 Per MPI rank memory allocation (min/avg/max) = 58.81 | 58.81 | 58.81 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 346.29871 -4285.222 0 -4101.9191 594.65353 165399.75 500 359.33769 -4285.2472 0 -4095.0424 472.02043 165847.09 1000 348.99683 -4276.2282 0 -4091.4971 149.38771 166965.86 Loop time of 20.309 on 1 procs for 1000 steps with 4096 atoms Performance: 8.509 ns/day, 2.821 hours/ns, 49.239 timesteps/s 99.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.851 | 17.851 | 17.851 | 0.0 | 87.89 Bond | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.00 Neigh | 1.5377 | 1.5377 | 1.5377 | 0.0 | 7.57 Comm | 0.083142 | 0.083142 | 0.083142 | 0.0 | 0.41 Output | 0.59598 | 0.59598 | 0.59598 | 0.0 | 2.93 Modify | 0.20727 | 0.20727 | 0.20727 | 0.0 | 1.02 Other | | 0.03411 | | | 0.17 Nlocal: 4096 ave 4096 max 4096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11116 ave 11116 max 11116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 486987 ave 486987 max 486987 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 973974 ave 973974 max 973974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 973974 Ave neighs/atom = 237.787 Ave special neighs/atom = 0 Neighbor list builds = 13 Dangerous builds = 0 Total wall time: 0:00:20