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 -71.3617 0) to (43.6977 71.3617 8.82828) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.05348 5.09701 5.88552 Created 2357 atoms create_atoms CPU = 0.000945807 secs 2357 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.05348 5.09701 5.88552 Created 2357 atoms create_atoms CPU = 0.000822067 secs 2357 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 = 14 44 3 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 53 atoms, new total = 4661 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 = 14 44 3 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) = 20.94 | 20.94 | 20.94 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -19271.354 0 -19271.354 3900.6526 447 0 -19580.528 0 -19580.528 -10807.151 Loop time of 53.9341 on 1 procs for 447 steps with 4661 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 = -19271.3543131 -19580.5088965 -19580.5279596 Force two-norm initial, final = 129.101 0.597943 Force max component initial, final = 19.796 0.160442 Final line search alpha, max atom move = 0.309227 0.0496131 Iterations, force evaluations = 447 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.666 | 53.666 | 53.666 | 0.0 | 99.50 Neigh | 0.12062 | 0.12062 | 0.12062 | 0.0 | 0.22 Comm | 0.067634 | 0.067634 | 0.067634 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.08028 | | | 0.15 Nlocal: 4661 ave 4661 max 4661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11638 ave 11638 max 11638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 224120 ave 224120 max 224120 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 448240 ave 448240 max 448240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448240 Ave neighs/atom = 96.1682 Neighbor list builds = 9 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 : 447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 21.5 | 21.5 | 21.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 447 0 -19580.528 0 -19580.528 -10807.151 55059.228 454 0 -19582.103 0 -19582.103 -3605.4405 54819.985 Loop time of 0.588199 on 1 procs for 7 steps with 4661 atoms 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19580.5279596 -19582.100109 -19582.1025975 Force two-norm initial, final = 524.225 6.4077 Force max component initial, final = 521.122 5.51754 Final line search alpha, max atom move = 6.09692e-05 0.0003364 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58445 | 0.58445 | 0.58445 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000664 | 0.000664 | 0.000664 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003083 | | | 0.52 Nlocal: 4661 ave 4661 max 4661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11639 ave 11639 max 11639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 224267 ave 224267 max 224267 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 448534 ave 448534 max 448534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448534 Ave neighs/atom = 96.2313 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 = 14 44 3 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) = 20.4 | 20.4 | 20.4 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -19582.103 0 -19582.103 -3605.4405 Loop time of 1.90735e-06 on 1 procs for 0 steps with 4661 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 | | 1.907e-06 | | |100.00 Nlocal: 4661 ave 4661 max 4661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11636 ave 11636 max 11636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 225492 ave 225492 max 225492 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 450984 ave 450984 max 450984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 450984 Ave neighs/atom = 96.7569 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) = 20.4 | 20.4 | 20.4 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 -19582.103 -19582.103 43.430346 142.72342 8.8440334 -3605.4405 -3605.4405 -160.26964 -10571.645 -84.4068 2.2816836 13728.528 Loop time of 2.14577e-06 on 1 procs for 0 steps with 4661 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: 4661 ave 4661 max 4661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11636 ave 11636 max 11636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 225492 ave 225492 max 225492 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 450984 ave 450984 max 450984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 450984 Ave neighs/atom = 96.7569 Neighbor list builds = 0 Dangerous builds = 0 4661 -19582.1025975281 eV 2.28168357307954 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:54