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 -46.8088 0) to (27.023 46.8088 6.25461) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.79064 5.57205 6.25461 Created 676 atoms create_atoms CPU = 0.000507116 secs 676 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.79064 5.57205 6.25461 Created 676 atoms create_atoms CPU = 0.000360012 secs 676 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 = 8 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 28 atoms, new total = 1324 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 = 8 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) = 14.15 | 14.15 | 14.15 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5569.4217 0 -5569.4217 -4420.7388 63 0 -5601.0647 0 -5601.0647 -18275.827 Loop time of 3.16768 on 1 procs for 63 steps with 1324 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5569.42174046 -5601.05933489 -5601.06467439 Force two-norm initial, final = 24.1752 0.233557 Force max component initial, final = 5.51982 0.0311787 Final line search alpha, max atom move = 1 0.0311787 Iterations, force evaluations = 63 112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.156 | 3.156 | 3.156 | 0.0 | 99.63 Neigh | 0.0034599 | 0.0034599 | 0.0034599 | 0.0 | 0.11 Comm | 0.0045574 | 0.0045574 | 0.0045574 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003665 | | | 0.12 Nlocal: 1324 ave 1324 max 1324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6218 ave 6218 max 6218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 80360 ave 80360 max 80360 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 160720 ave 160720 max 160720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160720 Ave neighs/atom = 121.39 Neighbor list builds = 1 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 : 63 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.15 | 14.15 | 14.15 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63 0 -5601.0647 0 -5601.0647 -18275.827 15823.072 71 0 -5601.7108 0 -5601.7108 -5925.8453 15705.587 Loop time of 0.300063 on 1 procs for 8 steps with 1324 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 = -5601.06467439 -5601.71075635 -5601.71078741 Force two-norm initial, final = 200.981 0.441313 Force max component initial, final = 178.884 0.0922233 Final line search alpha, max atom move = 0.000923747 8.5191e-05 Iterations, force evaluations = 8 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29841 | 0.29841 | 0.29841 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00036025 | 0.00036025 | 0.00036025 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001292 | | | 0.43 Nlocal: 1324 ave 1324 max 1324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6143 ave 6143 max 6143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 78132 ave 78132 max 78132 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 156264 ave 156264 max 156264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 156264 Ave neighs/atom = 118.024 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 = 8 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) = 13.03 | 13.03 | 13.03 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5601.7108 0 -5601.7108 -5925.8453 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1324 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: 1324 ave 1324 max 1324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6150 ave 6150 max 6150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 80028 ave 80028 max 80028 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 160056 ave 160056 max 160056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160056 Ave neighs/atom = 120.888 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) = 13.03 | 13.03 | 13.03 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 -5601.7108 -5601.7108 26.837235 93.617595 6.2511355 -5925.8453 -5925.8453 9.3433205 -17794.94 8.0608051 2.2769903 980.95588 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1324 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: 1324 ave 1324 max 1324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6150 ave 6150 max 6150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 80028 ave 80028 max 80028 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 160056 ave 160056 max 160056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160056 Ave neighs/atom = 120.888 Neighbor list builds = 0 Dangerous builds = 0 1324 -5601.7107874136 eV 2.27699031425052 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03