LAMMPS (30 Mar 2018) 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) 4 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 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 (../compute_entropy_atom.cpp:138) WARNING: More than one compute entropy/atom (../compute_entropy_atom.cpp:138) WARNING: More than one compute entropy/atom (../compute_entropy_atom.cpp:138) WARNING: More than one compute entropy/atom (../compute_entropy_atom.cpp:138) 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 = 5 0 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, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard (3) compute entropy/atom, perpetual, copy from (2) attributes: full, newton on, ghost pair build: copy stencil: none bin: none (4) compute entropy/atom, perpetual, copy from (2) attributes: full, newton on, ghost pair build: copy stencil: none bin: none (5) compute entropy/atom, perpetual, copy from (2) 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) = 25.68 | 25.69 | 25.69 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 346.29871 -4285.222 0 -4101.9191 594.65353 165399.75 500 359.33758 -4285.247 0 -4095.0423 471.98587 165847.18 1000 348.99659 -4276.2274 0 -4091.4964 149.27188 166966.18 Loop time of 5.3437 on 4 procs for 1000 steps with 4096 atoms Performance: 32.337 ns/day, 0.742 hours/ns, 187.136 timesteps/s 99.8% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2832 | 4.3257 | 4.3839 | 1.8 | 80.95 Bond | 0.00018309 | 0.00019825 | 0.00021418 | 0.0 | 0.00 Neigh | 0.42195 | 0.42512 | 0.42739 | 0.3 | 7.96 Comm | 0.051679 | 0.1101 | 0.14916 | 10.8 | 2.06 Output | 0.40909 | 0.4091 | 0.40911 | 0.0 | 7.66 Modify | 0.060869 | 0.061921 | 0.06327 | 0.4 | 1.16 Other | | 0.01161 | | | 0.22 Nlocal: 1024 ave 1040 max 1001 min Histogram: 1 0 0 0 0 0 2 0 0 1 Nghost: 4614.25 ave 4700 max 4540 min Histogram: 1 1 0 0 0 0 0 1 0 1 Neighs: 121747 ave 126398 max 116931 min Histogram: 1 0 0 1 0 0 1 0 0 1 FullNghs: 243494 ave 252523 max 233842 min Histogram: 1 0 0 1 0 0 1 0 0 1 Total # of neighbors = 973974 Ave neighs/atom = 237.787 Ave special neighs/atom = 0 Neighbor list builds = 13 Dangerous builds = 0 Total wall time: 0:00:05