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 -47.9102 0) to (29.3367 47.9102 8.84535) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.33395 5.44394 5.8969 Created 1071 atoms create_atoms CPU = 0.000381947 secs 1071 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.33395 5.44394 5.8969 Created 1071 atoms create_atoms CPU = 0.000261068 secs 1071 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 = 9 29 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 78 atoms, new total = 2064 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 = 9 29 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) = 16.49 | 16.49 | 16.49 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8682.0667 0 -8682.0667 -11826.906 55 0 -8740.8502 0 -8740.8502 -35364.399 Loop time of 4.30103 on 1 procs for 55 steps with 2064 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 = -8682.06674748 -8740.84237817 -8740.85022643 Force two-norm initial, final = 7.63544 0.218408 Force max component initial, final = 0.741418 0.0297075 Final line search alpha, max atom move = 1 0.0297075 Iterations, force evaluations = 55 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2833 | 4.2833 | 4.2833 | 0.0 | 99.59 Neigh | 0.008251 | 0.008251 | 0.008251 | 0.0 | 0.19 Comm | 0.0046153 | 0.0046153 | 0.0046153 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004889 | | | 0.11 Nlocal: 2064 ave 2064 max 2064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6807 ave 6807 max 6807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114388 ave 114388 max 114388 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 228776 ave 228776 max 228776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 228776 Ave neighs/atom = 110.841 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 : 55 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 16.49 | 16.49 | 16.49 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55 0 -8740.8502 0 -8740.8502 -35364.399 24864.783 67 0 -8745.6905 0 -8745.6905 -6025.3269 24418.269 Loop time of 0.549314 on 1 procs for 12 steps with 2064 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 = -8740.85022643 -8745.68206598 -8745.69052388 Force two-norm initial, final = 725.36 7.46892 Force max component initial, final = 554.645 6.42572 Final line search alpha, max atom move = 5.76344e-05 0.000370343 Iterations, force evaluations = 12 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54656 | 0.54656 | 0.54656 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002261 | | | 0.41 Nlocal: 2064 ave 2064 max 2064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6674 ave 6674 max 6674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113919 ave 113919 max 113919 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227838 ave 227838 max 227838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227838 Ave neighs/atom = 110.387 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 = 9 29 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) = 15.36 | 15.36 | 15.36 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8745.6905 0 -8745.6905 -6025.3269 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2064 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: 2064 ave 2064 max 2064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6743 ave 6743 max 6743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 123918 ave 123918 max 123918 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 247836 ave 247836 max 247836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247836 Ave neighs/atom = 120.076 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) = 15.36 | 15.36 | 15.36 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 -8745.6905 -8745.6905 29.001334 95.820493 8.7869571 -6025.3269 -6025.3269 -416.79642 -17412.486 -246.69855 2.4606005 523.31158 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2064 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: 2064 ave 2064 max 2064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6743 ave 6743 max 6743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 123918 ave 123918 max 123918 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 247836 ave 247836 max 247836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247836 Ave neighs/atom = 120.076 Neighbor list builds = 0 Dangerous builds = 0 2064 -8745.69052388094 eV 2.46060052858915 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05