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_KimJungLee_2009_FeTiC__SM_531038274471_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.6111 3.6111 3.6111 Created orthogonal box = (0 -49.648 0) to (13.5115 49.648 8.84535) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.79064 5.51604 5.8969 Created 508 atoms create_atoms CPU = 0.000406981 secs 508 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.79064 5.51604 5.8969 Created 508 atoms create_atoms CPU = 0.000268936 secs 508 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 4 30 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 16 atoms, new total = 1000 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 4 30 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) = 13.28 | 13.28 | 13.28 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4194.0061 0 -4194.0061 7093.601 57 0 -4229.646 0 -4229.646 -8279.8134 Loop time of 2.5213 on 1 procs for 57 steps with 1000 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 = -4194.00609692 -4229.64254987 -4229.6459628 Force two-norm initial, final = 45.8641 0.187187 Force max component initial, final = 10.1072 0.0268049 Final line search alpha, max atom move = 1 0.0268049 Iterations, force evaluations = 57 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5151 | 2.5151 | 2.5151 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0033913 | 0.0033913 | 0.0033913 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002772 | | | 0.11 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4972 ave 4972 max 4972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 65780 ave 65780 max 65780 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131560 ave 131560 max 131560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131560 Ave neighs/atom = 131.56 Neighbor list builds = 0 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 : 57 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.28 | 13.28 | 13.28 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57 0 -4229.646 0 -4229.646 -8279.8134 11867.251 61 0 -4229.7157 0 -4229.7157 -3626.3406 11834.527 Loop time of 0.143612 on 1 procs for 4 steps with 1000 atoms 97.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4229.6459628 -4229.71567324 -4229.71567617 Force two-norm initial, final = 57.2661 0.326252 Force max component initial, final = 51.2337 0.188198 Final line search alpha, max atom move = 0.00938988 0.00176715 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14276 | 0.14276 | 0.14276 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006671 | | | 0.46 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4695 ave 4695 max 4695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63580 ave 63580 max 63580 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127160 ave 127160 max 127160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127160 Ave neighs/atom = 127.16 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 4 30 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) = 12.15 | 12.15 | 12.15 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4229.7157 0 -4229.7157 -3626.3406 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1000 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: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4695 ave 4695 max 4695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63832 ave 63832 max 63832 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127664 ave 127664 max 127664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127664 Ave neighs/atom = 127.664 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) = 12.15 | 12.15 | 12.15 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 -4229.7157 -4229.7157 13.50998 99.296016 8.8219455 -3626.3406 -3626.3406 -25.475631 -10828.949 -24.596754 2.330177 410.89067 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1000 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: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4695 ave 4695 max 4695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63832 ave 63832 max 63832 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127664 ave 127664 max 127664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127664 Ave neighs/atom = 127.664 Neighbor list builds = 0 Dangerous builds = 0 1000 -4229.71567617127 eV 2.33017699525052 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02