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 -62.0114 0) to (31.0039 62.0114 3.60413) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.02766 5.02766 3.60413 Created 593 atoms create_atoms CPU = 0.000351906 secs 593 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.02766 5.02766 3.60413 Created 593 atoms create_atoms CPU = 0.000187874 secs 593 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 = 10 39 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 2 atoms, new total = 1184 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 = 10 39 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) = 12.97 | 12.97 | 12.97 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4790.0709 0 -4790.0709 59379.7 226 0 -4936.8118 0 -4936.8118 3108.0576 Loop time of 8.44486 on 1 procs for 226 steps with 1184 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4790.07092771 -4936.80701018 -4936.81182814 Force two-norm initial, final = 159.137 0.301874 Force max component initial, final = 48.1618 0.112352 Final line search alpha, max atom move = 1 0.112352 Iterations, force evaluations = 226 429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3986 | 8.3986 | 8.3986 | 0.0 | 99.45 Neigh | 0.011291 | 0.011291 | 0.011291 | 0.0 | 0.13 Comm | 0.021551 | 0.021551 | 0.021551 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01346 | | | 0.16 Nlocal: 1184 ave 1184 max 1184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8096 ave 8096 max 8096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53763 ave 53763 max 53763 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 107526 ave 107526 max 107526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107526 Ave neighs/atom = 90.8159 Neighbor list builds = 3 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 : 226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.03 | 13.03 | 13.03 Mbytes Step Temp E_pair E_mol TotEng Press Volume 226 0 -4936.8118 0 -4936.8118 3108.0576 13858.551 296 0 -4969.1661 0 -4969.1661 -23812.458 14059.659 Loop time of 1.4118 on 1 procs for 70 steps with 1184 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4936.81182814 -4969.16408216 -4969.16608325 Force two-norm initial, final = 788.469 6.62393 Force max component initial, final = 720.105 3.78952 Final line search alpha, max atom move = 0.000187939 0.0007122 Iterations, force evaluations = 70 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.393 | 1.393 | 1.393 | 0.0 | 98.67 Neigh | 0.003794 | 0.003794 | 0.003794 | 0.0 | 0.27 Comm | 0.0032783 | 0.0032783 | 0.0032783 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01176 | | | 0.83 Nlocal: 1184 ave 1184 max 1184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6284 ave 6284 max 6284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55270 ave 55270 max 55270 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 110540 ave 110540 max 110540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110540 Ave neighs/atom = 93.3615 Neighbor list builds = 1 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 = 10 39 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) = 11.93 | 11.93 | 11.93 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4969.1661 0 -4969.1661 -23812.458 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1184 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: 1184 ave 1184 max 1184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6312 ave 6312 max 6312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55554 ave 55554 max 55554 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 111108 ave 111108 max 111108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111108 Ave neighs/atom = 93.8412 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) = 11.93 | 11.93 | 11.93 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 -4969.1661 -4969.1661 29.70484 124.02276 3.8163324 -23812.458 -23812.458 413.74338 -72112.416 261.29727 2.2998847 405.01455 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1184 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: 1184 ave 1184 max 1184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6312 ave 6312 max 6312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55554 ave 55554 max 55554 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 111108 ave 111108 max 111108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111108 Ave neighs/atom = 93.8412 Neighbor list builds = 0 Dangerous builds = 0 1184 -4969.16608324597 eV 2.29988467582103 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09