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_EtesamiAsadi_2018_Cu__SM_316120381362_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.62 3.62 3.62 Created orthogonal box = (0 -58.3744 0) to (29.1854 58.3744 3.62) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.93906 4.93906 3.62 Created 521 atoms create_atoms CPU = 0.000316143 secs 521 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.93906 4.93906 3.62 Created 521 atoms create_atoms CPU = 0.000164986 secs 521 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 ghost atom cutoff = 6 binsize = 3, bins = 10 39 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 12 atoms, new total = 1030 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 ghost atom cutoff = 6 binsize = 3, bins = 10 39 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) = 12.09 | 12.09 | 12.09 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3608.251 0 -3608.251 5234.6581 60 0 -3634.5471 0 -3634.5471 -7783.6557 Loop time of 1.50758 on 1 procs for 60 steps with 1030 atoms 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3608.25097622 -3634.54350286 -3634.54706703 Force two-norm initial, final = 48.5508 0.180577 Force max component initial, final = 9.09257 0.0465516 Final line search alpha, max atom move = 1 0.0465516 Iterations, force evaluations = 60 109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4971 | 1.4971 | 1.4971 | 0.0 | 99.31 Neigh | 0.0030451 | 0.0030451 | 0.0030451 | 0.0 | 0.20 Comm | 0.0044146 | 0.0044146 | 0.0044146 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002998 | | | 0.20 Nlocal: 1030 ave 1030 max 1030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6189 ave 6189 max 6189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39818 ave 39818 max 39818 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 79636 ave 79636 max 79636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 79636 Ave neighs/atom = 77.3165 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 : 60 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.09 | 12.09 | 12.09 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60 0 -3634.5471 0 -3634.5471 -7783.6557 12334.626 65 0 -3634.6925 0 -3634.6925 -1088.9999 12275.908 Loop time of 0.12574 on 1 procs for 5 steps with 1030 atoms 95.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3634.54706703 -3634.69238174 -3634.69245308 Force two-norm initial, final = 81.505 1.82215 Force max component initial, final = 60.9652 1.28463 Final line search alpha, max atom move = 0.0388871 0.0499556 Iterations, force evaluations = 5 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12436 | 0.12436 | 0.12436 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00030446 | 0.00030446 | 0.00030446 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001077 | | | 0.86 Nlocal: 1030 ave 1030 max 1030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6187 ave 6187 max 6187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39838 ave 39838 max 39838 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 79676 ave 79676 max 79676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 79676 Ave neighs/atom = 77.3553 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 ghost atom cutoff = 6 binsize = 3, bins = 10 39 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) = 10.97 | 10.97 | 10.97 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3634.6925 0 -3634.6925 -1088.9999 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1030 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: 1030 ave 1030 max 1030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6191 ave 6191 max 6191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39846 ave 39846 max 39846 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 79692 ave 79692 max 79692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 79692 Ave neighs/atom = 77.3709 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) = 10.97 | 10.97 | 10.97 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 -3634.6925 -3634.6925 29.155728 116.74873 3.6064304 -1088.9999 -1088.9999 -166.07671 -2933.8889 -167.03402 2.3005724 406.56406 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1030 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: 1030 ave 1030 max 1030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6191 ave 6191 max 6191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39846 ave 39846 max 39846 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 79692 ave 79692 max 79692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 79692 Ave neighs/atom = 77.3709 Neighbor list builds = 0 Dangerous builds = 0 1030 -3634.6924530801 eV 2.30057243495371 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01