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 -61.8688 0) to (30.9326 61.8688 3.62039) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.66108 4.66108 3.62039 Created 586 atoms create_atoms CPU = 0.000300884 secs 586 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.66108 4.66108 3.62039 Created 586 atoms create_atoms CPU = 0.000168085 secs 586 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 = 11 42 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 16 atoms, new total = 1156 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 = 11 42 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) = 12.35 | 12.35 | 12.35 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4068.6847 0 -4068.6847 -1442.6999 70 0 -4079.8224 0 -4079.8224 -8259.4295 Loop time of 0.998831 on 1 procs for 70 steps with 1156 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 = -4068.68474487 -4079.81929596 -4079.822376 Force two-norm initial, final = 19.294 0.164514 Force max component initial, final = 6.03294 0.029271 Final line search alpha, max atom move = 1 0.029271 Iterations, force evaluations = 70 128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99026 | 0.99026 | 0.99026 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0050907 | 0.0050907 | 0.0050907 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003479 | | | 0.35 Nlocal: 1156 ave 1156 max 1156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6759 ave 6759 max 6759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44614 ave 44614 max 44614 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 89228 ave 89228 max 89228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89228 Ave neighs/atom = 77.1869 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 : 70 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.36 | 12.36 | 12.36 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70 0 -4079.8224 0 -4079.8224 -8259.4295 13857.125 74 0 -4080.0057 0 -4080.0057 -950.57776 13784.984 Loop time of 0.0569689 on 1 procs for 4 steps with 1156 atoms 105.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4079.822376 -4080.00167499 -4080.00565613 Force two-norm initial, final = 97.0306 0.200687 Force max component initial, final = 71.9873 0.0299044 Final line search alpha, max atom move = 0.000201555 6.0274e-06 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055775 | 0.055775 | 0.055775 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009232 | | | 1.62 Nlocal: 1156 ave 1156 max 1156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6739 ave 6739 max 6739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44736 ave 44736 max 44736 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 89472 ave 89472 max 89472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89472 Ave neighs/atom = 77.3979 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 = 11 42 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) = 11.23 | 11.23 | 11.23 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4080.0057 0 -4080.0057 -950.57776 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1156 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: 1156 ave 1156 max 1156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6744 ave 6744 max 6744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44744 ave 44744 max 44744 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 89488 ave 89488 max 89488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89488 Ave neighs/atom = 77.4118 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) = 11.23 | 11.23 | 11.23 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 -4080.0057 -4080.0057 30.888725 123.73763 3.606654 -950.57776 -950.57776 0.14761929 -2853.6591 1.778222 2.2972704 456.42674 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1156 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: 1156 ave 1156 max 1156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6744 ave 6744 max 6744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44744 ave 44744 max 44744 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 89488 ave 89488 max 89488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89488 Ave neighs/atom = 77.4118 Neighbor list builds = 0 Dangerous builds = 0 1156 -4080.00565612769 eV 2.29727036248625 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01