LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_MEAM_LiyanageSeongGonHouze_2014_FeC__SM_652425777808_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.60413 3.60413 3.60413 Created orthogonal box = (0 -47.1337 0) to (22.2173 47.1337 5.09701) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.67733 5.78791 5.09701 Created 463 atoms create_atoms CPU = 0.000375986 secs 463 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.67733 5.78791 5.09701 Created 463 atoms create_atoms CPU = 0.000263929 secs 463 atoms in group lower Displacing atoms ... System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 7 30 2 3 neighbor lists, perpetual/occasional/extra = 2 1 0 (1) command delete_atoms, occasional, copy from (2) attributes: full, newton on pair build: copy stencil: none bin: none (2) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) pair meam/c, perpetual, half/full from (2) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Deleted 30 atoms, new total = 896 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 7 30 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 12.07 | 12.07 | 12.07 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3706.1365 0 -3706.1365 -6843.5495 313 0 -3765.2233 0 -3765.2233 -25668.047 Loop time of 7.352 on 1 procs for 313 steps with 896 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3706.13651941 -3765.21955808 -3765.2232817 Force two-norm initial, final = 6.96624 0.212269 Force max component initial, final = 1.41945 0.0431727 Final line search alpha, max atom move = 0.707825 0.0305587 Iterations, force evaluations = 313 596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3092 | 7.3092 | 7.3092 | 0.0 | 99.42 Neigh | 0.0093811 | 0.0093811 | 0.0093811 | 0.0 | 0.13 Comm | 0.019785 | 0.019785 | 0.019785 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01359 | | | 0.18 Nlocal: 896 ave 896 max 896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4782 ave 4782 max 4782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42391 ave 42391 max 42391 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 84782 ave 84782 max 84782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84782 Ave neighs/atom = 94.6228 Neighbor list builds = 4 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.18 | 12.18 | 12.18 Mbytes Step Temp E_pair E_mol TotEng Press Volume 313 0 -3765.2233 0 -3765.2233 -25668.047 10675.025 328 0 -3766.8758 0 -3766.8758 -6345.2147 10541.972 Loop time of 0.210502 on 1 procs for 15 steps with 896 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3765.2232817 -3766.87578075 -3766.8758297 Force two-norm initial, final = 254.245 0.90247 Force max component initial, final = 245.167 0.440289 Final line search alpha, max atom move = 0.0011016 0.000485025 Iterations, force evaluations = 15 17 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20804 | 0.20804 | 0.20804 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001955 | | | 0.93 Nlocal: 896 ave 896 max 896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4809 ave 4809 max 4809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42490 ave 42490 max 42490 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 84980 ave 84980 max 84980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84980 Ave neighs/atom = 94.8438 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 7 30 2 4 neighbor lists, perpetual/occasional/extra = 2 2 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none (3) compute centro/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (4) compute pair/local, occasional, copy from (2) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.06 | 11.06 | 11.06 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3766.8758 0 -3766.8758 -6345.2147 Loop time of 2.14577e-06 on 1 procs for 0 steps with 896 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.146e-06 | | |100.00 Nlocal: 896 ave 896 max 896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4849 ave 4849 max 4849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42994 ave 42994 max 42994 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 85988 ave 85988 max 85988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85988 Ave neighs/atom = 95.9688 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.06 | 11.06 | 11.06 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -3766.8758 -3766.8758 22.242477 94.267404 5.0277904 -6345.2147 -6345.2147 40.62076 -19142.272 66.006774 2.3555985 3013.4746 Loop time of 9.53674e-07 on 1 procs for 0 steps with 896 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 896 ave 896 max 896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4849 ave 4849 max 4849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42994 ave 42994 max 42994 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 85988 ave 85988 max 85988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85988 Ave neighs/atom = 95.9688 Neighbor list builds = 0 Dangerous builds = 0 896 -3766.87582970442 eV 2.35559850155614 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07