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 -54.53 0) to (38.556 54.53 5.10686) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.08779 6.21792 5.10686 Created 915 atoms create_atoms CPU = 0.000514984 secs 915 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.08779 6.21792 5.10686 Created 915 atoms create_atoms CPU = 0.000414133 secs 915 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 = 12 33 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 22 atoms, new total = 1808 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 = 12 33 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) = 16.09 | 16.09 | 16.09 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7616.7199 0 -7616.7199 -38.312096 623 0 -7676.6173 0 -7676.6173 -8113.4672 Loop time of 52.9728 on 1 procs for 623 steps with 1808 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 = -7616.71990776 -7676.61013927 -7676.61726797 Force two-norm initial, final = 31.14 0.260432 Force max component initial, final = 6.57425 0.0343274 Final line search alpha, max atom move = 1 0.0343274 Iterations, force evaluations = 623 1215 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.769 | 52.769 | 52.769 | 0.0 | 99.62 Neigh | 0.080645 | 0.080645 | 0.080645 | 0.0 | 0.15 Comm | 0.072109 | 0.072109 | 0.072109 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05105 | | | 0.10 Nlocal: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8186 ave 8186 max 8186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 102387 ave 102387 max 102387 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 204774 ave 204774 max 204774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204774 Ave neighs/atom = 113.26 Neighbor list builds = 13 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 : 623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 16.09 | 16.09 | 16.09 Mbytes Step Temp E_pair E_mol TotEng Press Volume 623 0 -7676.6173 0 -7676.6173 -8113.4672 21473.934 649 0 -7692.1285 0 -7692.1285 -8843.8178 21448.825 Loop time of 1.57479 on 1 procs for 26 steps with 1808 atoms 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7676.61726797 -7692.12771614 -7692.12851891 Force two-norm initial, final = 882.31 1.96319 Force max component initial, final = 630.37 0.687301 Final line search alpha, max atom move = 0.00020439 0.000140478 Iterations, force evaluations = 26 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.568 | 1.568 | 1.568 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013678 | 0.0013678 | 0.0013678 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005467 | | | 0.35 Nlocal: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8236 ave 8236 max 8236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 102202 ave 102202 max 102202 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 204404 ave 204404 max 204404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204404 Ave neighs/atom = 113.055 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 = 12 33 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) = 14.96 | 14.96 | 14.96 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7692.1285 0 -7692.1285 -8843.8178 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1808 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: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8416 ave 8416 max 8416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 101141 ave 101141 max 101141 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 202282 ave 202282 max 202282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202282 Ave neighs/atom = 111.882 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) = 14.96 | 14.96 | 14.96 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 -7692.1285 -7692.1285 39.486079 109.06001 4.9807412 -8843.8178 -8843.8178 -52.578269 -26479.057 0.18228688 2.3704827 3471.2588 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1808 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: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8416 ave 8416 max 8416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 101141 ave 101141 max 101141 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 202282 ave 202282 max 202282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202282 Ave neighs/atom = 111.882 Neighbor list builds = 0 Dangerous builds = 0 1808 -7692.12851890648 eV 2.3704827170889 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:54