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 -44.3394 0) to (6.27002 44.3394 5.11945) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.27002 5.91144 5.11945 Created 122 atoms create_atoms CPU = 0.000267982 secs 122 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.27002 5.91144 5.11945 Created 122 atoms create_atoms CPU = 0.000138998 secs 122 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 = 3 30 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 4 atoms, new total = 240 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 = 3 30 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) = 10.57 | 10.57 | 10.57 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -839.62828 0 -839.62828 15813.903 17 0 -847.07804 0 -847.07804 4660.7755 Loop time of 0.107635 on 1 procs for 17 steps with 240 atoms 102.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -839.628280434 -847.077281059 -847.078040323 Force two-norm initial, final = 16.6813 0.0683245 Force max component initial, final = 5.08924 0.0134732 Final line search alpha, max atom move = 1 0.0134732 Iterations, force evaluations = 17 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10683 | 0.10683 | 0.10683 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003371 | | | 0.31 Nlocal: 240 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2315 ave 2315 max 2315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9332 ave 9332 max 9332 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18664 ave 18664 max 18664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18664 Ave neighs/atom = 77.7667 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 : 17 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.57 | 10.57 | 10.57 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17 0 -847.07804 0 -847.07804 4660.7755 2846.5081 19 0 -847.08543 0 -847.08543 1460.9073 2852.8533 Loop time of 0.015089 on 1 procs for 2 steps with 240 atoms 132.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -847.078040323 -847.0851417 -847.085432724 Force two-norm initial, final = 9.33519 0.189139 Force max component initial, final = 7.32347 0.153496 Final line search alpha, max atom move = 0.000639086 9.80973e-05 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014849 | 0.014849 | 0.014849 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 6.2466e-05 | 6.2466e-05 | 6.2466e-05 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001779 | | | 1.18 Nlocal: 240 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2413 ave 2413 max 2413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9284 ave 9284 max 9284 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18568 ave 18568 max 18568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18568 Ave neighs/atom = 77.3667 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 = 3 30 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) = 9.447 | 9.447 | 9.447 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -847.08543 0 -847.08543 1460.9073 Loop time of 1.19209e-06 on 1 procs for 0 steps with 240 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: 240 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2399 ave 2399 max 2399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9284 ave 9284 max 9284 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18568 ave 18568 max 18568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18568 Ave neighs/atom = 77.3667 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) = 9.447 | 9.447 | 9.447 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 -847.08543 -847.08543 6.278 88.678769 5.1243464 1460.9073 1460.9073 47.126566 4421.882 -86.28657 2.4335486 126.80943 Loop time of 9.53674e-07 on 1 procs for 0 steps with 240 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: 240 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2399 ave 2399 max 2399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9284 ave 9284 max 9284 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18568 ave 18568 max 18568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18568 Ave neighs/atom = 77.3667 Neighbor list builds = 0 Dangerous builds = 0 240 -847.085432724084 eV 2.43354858740529 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00