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 -45.7934 0) to (11.4474 45.7934 3.62) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.57898 4.57898 3.62 Created 162 atoms create_atoms CPU = 0.000160933 secs 162 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.57898 4.57898 3.62 Created 162 atoms create_atoms CPU = 4.50611e-05 secs 162 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 = 4 31 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 8 atoms, new total = 316 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 = 4 31 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) = 10.65 | 10.65 | 10.65 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1103.5384 0 -1103.5384 6816.2176 55 0 -1114.2576 0 -1114.2576 -10504.567 Loop time of 0.442388 on 1 procs for 55 steps with 316 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1103.53837772 -1114.25685182 -1114.25758169 Force two-norm initial, final = 26.31 0.0690591 Force max component initial, final = 9.56765 0.0147569 Final line search alpha, max atom move = 1 0.0147569 Iterations, force evaluations = 55 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43849 | 0.43849 | 0.43849 | 0.0 | 99.12 Neigh | 0.00097394 | 0.00097394 | 0.00097394 | 0.0 | 0.22 Comm | 0.0018477 | 0.0018477 | 0.0018477 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001076 | | | 0.24 Nlocal: 316 ave 316 max 316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2982 ave 2982 max 2982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12206 ave 12206 max 12206 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 24412 ave 24412 max 24412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24412 Ave neighs/atom = 77.2532 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) = 10.65 | 10.65 | 10.65 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55 0 -1114.2576 0 -1114.2576 -10504.567 3795.3343 60 0 -1114.3369 0 -1114.3369 -1268.9347 3770.2496 Loop time of 0.0285759 on 1 procs for 5 steps with 316 atoms 105.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1114.25758169 -1114.33629253 -1114.33694067 Force two-norm initial, final = 33.5392 0.149154 Force max component initial, final = 24.2397 0.0481784 Final line search alpha, max atom move = 0.000931523 4.48793e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028131 | 0.028131 | 0.028131 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003304 | | | 1.16 Nlocal: 316 ave 316 max 316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2982 ave 2982 max 2982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12200 ave 12200 max 12200 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 24400 ave 24400 max 24400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24400 Ave neighs/atom = 77.2152 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 = 4 31 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) = 9.524 | 9.524 | 9.524 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1114.3369 0 -1114.3369 -1268.9347 Loop time of 9.53674e-07 on 1 procs for 0 steps with 316 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: 316 ave 316 max 316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2982 ave 2982 max 2982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12206 ave 12206 max 12206 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 24412 ave 24412 max 24412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24412 Ave neighs/atom = 77.2532 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) = 9.524 | 9.524 | 9.524 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 -1114.3369 -1114.3369 11.420787 91.586801 3.6044682 -1268.9347 -1268.9347 -6.6203908 -3804.1352 3.9515287 2.3439565 173.77775 Loop time of 9.53674e-07 on 1 procs for 0 steps with 316 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: 316 ave 316 max 316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2982 ave 2982 max 2982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12206 ave 12206 max 12206 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 24412 ave 24412 max 24412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24412 Ave neighs/atom = 77.2532 Neighbor list builds = 0 Dangerous builds = 0 316 -1114.33694067404 eV 2.34395650070249 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00