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 -58.1184 0) to (29.0574 58.1184 3.60413) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.91741 4.91741 3.60413 Created 521 atoms create_atoms CPU = 0.000218868 secs 521 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.91741 4.91741 3.60413 Created 521 atoms create_atoms CPU = 0.000108004 secs 521 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 = 9 36 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 = 1040 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 = 9 36 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) = 12.28 | 12.28 | 12.28 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4193.7391 0 -4193.7391 65164.231 161 0 -4331.8886 0 -4331.8886 4922.2181 Loop time of 5.13138 on 1 procs for 161 steps with 1040 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 = -4193.73912259 -4331.88452546 -4331.8886409 Force two-norm initial, final = 158.053 0.283457 Force max component initial, final = 46.9689 0.106254 Final line search alpha, max atom move = 0.803913 0.0854186 Iterations, force evaluations = 161 302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1041 | 5.1041 | 5.1041 | 0.0 | 99.47 Neigh | 0.006078 | 0.006078 | 0.006078 | 0.0 | 0.12 Comm | 0.013252 | 0.013252 | 0.013252 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007994 | | | 0.16 Nlocal: 1040 ave 1040 max 1040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7295 ave 7295 max 7295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46668 ave 46668 max 46668 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 93336 ave 93336 max 93336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93336 Ave neighs/atom = 89.7462 Neighbor list builds = 2 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 : 161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.32 | 12.32 | 12.32 Mbytes Step Temp E_pair E_mol TotEng Press Volume 161 0 -4331.8886 0 -4331.8886 4922.2181 12173.099 243 0 -4361.1904 0 -4361.1904 -18657.507 12320.235 Loop time of 1.37317 on 1 procs for 82 steps with 1040 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 = -4331.8886409 -4361.18763301 -4361.19039516 Force two-norm initial, final = 622.052 8.75377 Force max component initial, final = 571.4 5.96616 Final line search alpha, max atom move = 0.000173521 0.00103526 Iterations, force evaluations = 82 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3549 | 1.3549 | 1.3549 | 0.0 | 98.67 Neigh | 0.003279 | 0.003279 | 0.003279 | 0.0 | 0.24 Comm | 0.0033092 | 0.0033092 | 0.0033092 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01169 | | | 0.85 Nlocal: 1040 ave 1040 max 1040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48215 ave 48215 max 48215 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 96430 ave 96430 max 96430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96430 Ave neighs/atom = 92.7212 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 = 9 36 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) = 11.23 | 11.23 | 11.23 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4361.1904 0 -4361.1904 -18657.507 Loop time of 0 on 1 procs for 0 steps with 1040 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 | | 0 | | | 0.00 Nlocal: 1040 ave 1040 max 1040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5756 ave 5756 max 5756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48829 ave 48829 max 48829 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 97658 ave 97658 max 97658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97658 Ave neighs/atom = 93.9019 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) = 11.23 | 11.23 | 11.23 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 -4361.1904 -4361.1904 27.715139 116.23687 3.8243536 -18657.507 -18657.507 740.02556 -57192.7 480.15308 2.3152204 518.26496 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1040 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 | | 1.192e-06 | | |100.00 Nlocal: 1040 ave 1040 max 1040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5756 ave 5756 max 5756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48829 ave 48829 max 48829 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 97658 ave 97658 max 97658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97658 Ave neighs/atom = 93.9019 Neighbor list builds = 0 Dangerous builds = 0 1040 -4361.19039516184 eV 2.3152204199571 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06