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_AsadiZaeemNouranian_2015_Cu__SM_239791545509_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.62039 3.62039 3.62039 Created orthogonal box = (0 -57.0175 0) to (34.9137 57.0175 8.8681) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.63125 5.51747 5.91207 Created 1494 atoms create_atoms CPU = 0.000705957 secs 1494 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.63125 5.51747 5.91207 Created 1494 atoms create_atoms CPU = 0.000567913 secs 1494 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 = 12 39 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 = 2952 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 = 12 39 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) = 16.36 | 16.36 | 16.36 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10376.397 0 -10376.397 1870.7769 49 0 -10423.029 0 -10423.029 -6803.5504 Loop time of 1.67871 on 1 procs for 49 steps with 2952 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10376.3968379 -10423.0191076 -10423.0285231 Force two-norm initial, final = 55.6898 0.270193 Force max component initial, final = 9.97909 0.025086 Final line search alpha, max atom move = 1 0.025086 Iterations, force evaluations = 49 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6692 | 1.6692 | 1.6692 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0042844 | 0.0042844 | 0.0042844 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005179 | | | 0.31 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7593 ave 7593 max 7593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114054 ave 114054 max 114054 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 228108 ave 228108 max 228108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 228108 Ave neighs/atom = 77.2724 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 : 49 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 16.36 | 16.36 | 16.36 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49 0 -10423.029 0 -10423.029 -6803.5504 35307.372 52 0 -10423.295 0 -10423.295 -1297.9629 35169.86 Loop time of 0.105269 on 1 procs for 3 steps with 2952 atoms 95.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10423.0285231 -10423.2937464 -10423.2947674 Force two-norm initial, final = 192.944 3.39402 Force max component initial, final = 145.743 3.29906 Final line search alpha, max atom move = 9.29593e-05 0.000306678 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10401 | 0.10401 | 0.10401 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001025 | | | 0.97 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7613 ave 7613 max 7613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114234 ave 114234 max 114234 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 228468 ave 228468 max 228468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 228468 Ave neighs/atom = 77.3943 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 = 12 39 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) = 15.24 | 15.24 | 15.24 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10423.295 0 -10423.295 -1297.9629 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2952 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: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7628 ave 7628 max 7628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114264 ave 114264 max 114264 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 228528 ave 228528 max 228528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 228528 Ave neighs/atom = 77.4146 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) = 15.24 | 15.24 | 15.24 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 -10423.295 -10423.295 34.853771 114.03505 8.8487616 -1297.9629 -1297.9629 150.03159 -4010.443 -33.477154 2.3199448 1069.8343 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2952 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 | | 2.146e-06 | | |100.00 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7628 ave 7628 max 7628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114264 ave 114264 max 114264 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 228528 ave 228528 max 228528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 228528 Ave neighs/atom = 77.4146 Neighbor list builds = 0 Dangerous builds = 0 2952 -10423.2947674269 eV 2.31994483946375 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01