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 = 2.86365 2.86365 2.86365 Created orthogonal box = (0 -33.3984 0) to (11.8071 33.3984 4.04981) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.86175 4.91111 4.04981 Created 138 atoms create_atoms CPU = 0.000236034 secs 138 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.86175 4.91111 4.04981 Created 138 atoms create_atoms CPU = 0.000103951 secs 138 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 20 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 6 atoms, new total = 270 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 20 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) = 10.68 | 10.68 | 10.68 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1124.6773 0 -1124.6773 28599.09 42 0 -1151.6806 0 -1151.6806 -3137.6624 Loop time of 0.737189 on 1 procs for 42 steps with 270 atoms 100.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1124.67731972 -1151.67964077 -1151.68061513 Force two-norm initial, final = 58.2921 0.103286 Force max component initial, final = 14.6308 0.0265142 Final line search alpha, max atom move = 1 0.0265142 Iterations, force evaluations = 42 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73499 | 0.73499 | 0.73499 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001404 | 0.001404 | 0.001404 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007961 | | | 0.11 Nlocal: 270 ave 270 max 270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2834 ave 2834 max 2834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15016 ave 15016 max 15016 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 30032 ave 30032 max 30032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30032 Ave neighs/atom = 111.23 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 : 42 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.68 | 10.68 | 10.68 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42 0 -1151.6806 0 -1151.6806 -3137.6624 3193.9935 45 0 -1151.6938 0 -1151.6938 -1067.8004 3190.0896 Loop time of 0.0356758 on 1 procs for 3 steps with 270 atoms 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1151.68061513 -1151.69347029 -1151.69381389 Force two-norm initial, final = 11.574 0.683215 Force max component initial, final = 11.5302 0.640429 Final line search alpha, max atom move = 0.000557115 0.000356793 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035439 | 0.035439 | 0.035439 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 6.3419e-05 | 6.3419e-05 | 6.3419e-05 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001733 | | | 0.49 Nlocal: 270 ave 270 max 270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2522 ave 2522 max 2522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15076 ave 15076 max 15076 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 30152 ave 30152 max 30152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30152 Ave neighs/atom = 111.674 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 20 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) = 9.549 | 9.549 | 9.549 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1151.6938 0 -1151.6938 -1067.8004 Loop time of 9.53674e-07 on 1 procs for 0 steps with 270 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: 270 ave 270 max 270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2522 ave 2522 max 2522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15078 ave 15078 max 15078 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 30156 ave 30156 max 30156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30156 Ave neighs/atom = 111.689 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) = 9.549 | 9.549 | 9.549 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 -1151.6938 -1151.6938 11.817586 66.79685 4.0412724 -1067.8004 -1067.8004 -105.2629 -2777.1696 -320.96859 2.282676 204.70903 Loop time of 1.19209e-06 on 1 procs for 0 steps with 270 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 | | 1.192e-06 | | |100.00 Nlocal: 270 ave 270 max 270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2522 ave 2522 max 2522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15078 ave 15078 max 15078 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 30156 ave 30156 max 30156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30156 Ave neighs/atom = 111.689 Neighbor list builds = 0 Dangerous builds = 0 270 -1151.69381389259 eV 2.28267600952834 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00