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 -58.3806 0) to (29.1885 58.3806 3.62039) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.93959 4.93959 3.62039 Created 521 atoms create_atoms CPU = 0.00031805 secs 521 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.93959 4.93959 3.62039 Created 521 atoms create_atoms CPU = 0.000178814 secs 521 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 = 10 39 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 13 atoms, new total = 1029 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 = 10 39 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) = 12.09 | 12.09 | 12.09 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3619.9984 0 -3619.9984 -1262.172 39 0 -3631.7512 0 -3631.7512 -8542.1842 Loop time of 0.526848 on 1 procs for 39 steps with 1029 atoms 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3619.99843792 -3631.74804055 -3631.75116662 Force two-norm initial, final = 28.5218 0.171149 Force max component initial, final = 13.2254 0.0348043 Final line search alpha, max atom move = 1 0.0348043 Iterations, force evaluations = 39 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5224 | 0.5224 | 0.5224 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0026054 | 0.0026054 | 0.0026054 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001846 | | | 0.35 Nlocal: 1029 ave 1029 max 1029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6181 ave 6181 max 6181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39661 ave 39661 max 39661 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 79322 ave 79322 max 79322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 79322 Ave neighs/atom = 77.0865 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 : 39 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.09 | 12.09 | 12.09 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39 0 -3631.7512 0 -3631.7512 -8542.1842 12338.579 44 0 -3631.9255 0 -3631.9255 -1064.5114 12272.861 Loop time of 0.056422 on 1 procs for 5 steps with 1029 atoms 88.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3631.75116662 -3631.92516826 -3631.92548099 Force two-norm initial, final = 88.8707 0.251285 Force max component initial, final = 66.9721 0.108183 Final line search alpha, max atom move = 0.000713672 7.72071e-05 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05527 | 0.05527 | 0.05527 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000885 | | | 1.57 Nlocal: 1029 ave 1029 max 1029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6185 ave 6185 max 6185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39767 ave 39767 max 39767 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 79534 ave 79534 max 79534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 79534 Ave neighs/atom = 77.2925 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 = 10 39 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) = 10.97 | 10.97 | 10.97 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3631.9255 0 -3631.9255 -1064.5114 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1029 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: 1029 ave 1029 max 1029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6185 ave 6185 max 6185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39777 ave 39777 max 39777 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 79554 ave 79554 max 79554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 79554 Ave neighs/atom = 77.312 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) = 10.97 | 10.97 | 10.97 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 -3631.9255 -3631.9255 29.157443 116.7612 3.6049382 -1064.5114 -1064.5114 11.249465 -3218.8464 14.062595 2.3090731 466.41867 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1029 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: 1029 ave 1029 max 1029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6185 ave 6185 max 6185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39777 ave 39777 max 39777 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 79554 ave 79554 max 79554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 79554 Ave neighs/atom = 77.312 Neighbor list builds = 0 Dangerous builds = 0 1029 -3631.9254809867 eV 2.30907314556783 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00