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 -38.6546 0) to (22.3152 38.6546 6.27002) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.87242 5.42471 6.27002 Created 458 atoms create_atoms CPU = 0.000355959 secs 458 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.87242 5.42471 6.27002 Created 458 atoms create_atoms CPU = 0.000239134 secs 458 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 = 8 26 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 16 atoms, new total = 900 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 = 8 26 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) = 11.93 | 11.93 | 11.93 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3150.0667 0 -3150.0667 3353.7465 35 0 -3170.3155 0 -3170.3155 -11097.533 Loop time of 0.686966 on 1 procs for 35 steps with 900 atoms 100.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3150.06671181 -3170.3126335 -3170.3155276 Force two-norm initial, final = 35.7583 0.146483 Force max component initial, final = 11.2821 0.0273255 Final line search alpha, max atom move = 1 0.0273255 Iterations, force evaluations = 35 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68142 | 0.68142 | 0.68142 | 0.0 | 99.19 Neigh | 0.0028141 | 0.0028141 | 0.0028141 | 0.0 | 0.41 Comm | 0.0014424 | 0.0014424 | 0.0014424 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001293 | | | 0.19 Nlocal: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3858 ave 3858 max 3858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34608 ave 34608 max 34608 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 69216 ave 69216 max 69216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69216 Ave neighs/atom = 76.9067 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 : 35 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.93 | 11.93 | 11.93 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35 0 -3170.3155 0 -3170.3155 -11097.533 10816.861 39 0 -3170.4563 0 -3170.4563 -4044.6807 10762.335 Loop time of 0.096956 on 1 procs for 4 steps with 900 atoms 92.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3170.3155276 -3170.45591519 -3170.45633271 Force two-norm initial, final = 77.9508 0.201476 Force max component initial, final = 57.922 0.0391165 Final line search alpha, max atom move = 0.000452032 1.76819e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.096169 | 0.096169 | 0.096169 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006213 | | | 0.64 Nlocal: 900 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3885 ave 3885 max 3885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34604 ave 34604 max 34604 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 69208 ave 69208 max 69208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69208 Ave neighs/atom = 76.8978 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 = 8 26 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) = 10.81 | 10.81 | 10.81 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3170.4563 0 -3170.4563 -4044.6807 Loop time of 9.53674e-07 on 1 procs for 0 steps with 900 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: 900 ave 900 max 900 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: 34630 ave 34630 max 34630 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 69260 ave 69260 max 69260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69260 Ave neighs/atom = 76.9556 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) = 10.81 | 10.81 | 10.81 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 -3170.4563 -3170.4563 22.248389 77.309287 6.2571458 -4044.6807 -4044.6807 -0.57359719 -12131.637 -1.8313963 2.3235501 562.71966 Loop time of 9.53674e-07 on 1 procs for 0 steps with 900 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: 900 ave 900 max 900 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: 34630 ave 34630 max 34630 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 69260 ave 69260 max 69260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69260 Ave neighs/atom = 76.9556 Neighbor list builds = 0 Dangerous builds = 0 900 -3170.45633271194 eV 2.32355006267294 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00