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 -44.145 0) to (5.09701 44.145 6.24253) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.09701 5.88552 6.24253 Created 122 atoms create_atoms CPU = 0.000218153 secs 122 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.09701 5.88552 6.24253 Created 122 atoms create_atoms CPU = 8.60691e-05 secs 122 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 = 2 28 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 4 atoms, new total = 240 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 = 2 28 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) = 10.81 | 10.81 | 10.81 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -977.47999 0 -977.47999 59645.564 162 0 -1006.9958 0 -1006.9958 4814.1626 Loop time of 1.19657 on 1 procs for 162 steps with 240 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -977.479985711 -1006.99480033 -1006.99575489 Force two-norm initial, final = 57.1854 0.111205 Force max component initial, final = 14.8344 0.0185131 Final line search alpha, max atom move = 1 0.0185131 Iterations, force evaluations = 162 316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1851 | 1.1851 | 1.1851 | 0.0 | 99.04 Neigh | 0.002562 | 0.002562 | 0.002562 | 0.0 | 0.21 Comm | 0.0055714 | 0.0055714 | 0.0055714 | 0.0 | 0.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003301 | | | 0.28 Nlocal: 240 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2742 ave 2742 max 2742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11382 ave 11382 max 11382 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22764 ave 22764 max 22764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22764 Ave neighs/atom = 94.85 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 : 162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.83 | 10.83 | 10.83 Mbytes Step Temp E_pair E_mol TotEng Press Volume 162 0 -1006.9958 0 -1006.9958 4814.1626 2809.2317 174 0 -1007.2946 0 -1007.2946 -11953.113 2835.5582 Loop time of 0.0557461 on 1 procs for 12 steps with 240 atoms 89.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1006.99575489 -1007.2945695 -1007.29463369 Force two-norm initial, final = 59.1781 0.58914 Force max component initial, final = 57.5297 0.506901 Final line search alpha, max atom move = 0.0060516 0.00306756 Iterations, force evaluations = 12 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054681 | 0.054681 | 0.054681 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008214 | | | 1.47 Nlocal: 240 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2749 ave 2749 max 2749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11388 ave 11388 max 11388 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22776 ave 22776 max 22776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22776 Ave neighs/atom = 94.9 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 = 2 28 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) = 9.705 | 9.705 | 9.705 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1007.2946 0 -1007.2946 -11953.113 Loop time of 1.19209e-06 on 1 procs for 0 steps with 240 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: 240 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2742 ave 2742 max 2742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11228 ave 11228 max 11228 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22456 ave 22456 max 22456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22456 Ave neighs/atom = 93.5667 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) = 9.705 | 9.705 | 9.705 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 -1007.2946 -1007.2946 5.0888287 88.28997 6.3111625 -11953.113 -11953.113 285.95507 -36118.413 -26.881825 2.403823 377.91139 Loop time of 2.14577e-06 on 1 procs for 0 steps with 240 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: 240 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2742 ave 2742 max 2742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11228 ave 11228 max 11228 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22456 ave 22456 max 22456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22456 Ave neighs/atom = 93.5667 Neighbor list builds = 0 Dangerous builds = 0 240 -1007.29463369076 eV 2.40382302256457 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01