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 -40.4765 0) to (19.8276 40.4765 8.86715) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.28735 4.85674 5.91144 Created 612 atoms create_atoms CPU = 0.000378847 secs 612 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.28735 4.85674 5.91144 Created 612 atoms create_atoms CPU = 0.000202894 secs 612 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 = 7 27 3 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 36 atoms, new total = 1188 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 = 7 27 3 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) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4150.2871 0 -4150.2871 9362.4607 77 0 -4186.1633 0 -4186.1633 -4998.5013 Loop time of 2.4823 on 1 procs for 77 steps with 1188 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4150.28708639 -4186.15994941 -4186.16327761 Force two-norm initial, final = 35.3002 0.151663 Force max component initial, final = 6.86124 0.0176852 Final line search alpha, max atom move = 1 0.0176852 Iterations, force evaluations = 77 145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4708 | 2.4708 | 2.4708 | 0.0 | 99.54 Neigh | 0.0035138 | 0.0035138 | 0.0035138 | 0.0 | 0.14 Comm | 0.00402 | 0.00402 | 0.00402 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004003 | | | 0.16 Nlocal: 1188 ave 1188 max 1188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3899 ave 3899 max 3899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45948 ave 45948 max 45948 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 91896 ave 91896 max 91896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91896 Ave neighs/atom = 77.3535 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 : 77 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77 0 -4186.1633 0 -4186.1633 -4998.5013 14232.651 80 0 -4186.2608 0 -4186.2608 299.53077 14179.101 Loop time of 0.090456 on 1 procs for 3 steps with 1188 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 = -4186.16327761 -4186.25978179 -4186.26080789 Force two-norm initial, final = 73.1031 1.15998 Force max component initial, final = 54.741 0.970273 Final line search alpha, max atom move = 0.00024926 0.00024185 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.089824 | 0.089824 | 0.089824 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005038 | | | 0.56 Nlocal: 1188 ave 1188 max 1188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3903 ave 3903 max 3903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45876 ave 45876 max 45876 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 91752 ave 91752 max 91752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91752 Ave neighs/atom = 77.2323 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 = 7 27 3 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) = 11.1 | 11.1 | 11.1 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4186.2608 0 -4186.2608 299.53077 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1188 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: 1188 ave 1188 max 1188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3914 ave 3914 max 3914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45876 ave 45876 max 45876 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 91752 ave 91752 max 91752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91752 Ave neighs/atom = 77.2323 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) = 11.1 | 11.1 | 11.1 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 -4186.2608 -4186.2608 19.780732 80.952901 8.8547012 299.53077 299.53077 68.611937 720.49767 109.4827 2.3069548 763.74431 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1188 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: 1188 ave 1188 max 1188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3914 ave 3914 max 3914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45876 ave 45876 max 45876 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 91752 ave 91752 max 91752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91752 Ave neighs/atom = 77.2323 Neighbor list builds = 0 Dangerous builds = 0 1188 -4186.26080788904 eV 2.30695476684332 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02