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 -43.8938 0) to (35.8362 43.8938 8.86715) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.11945 5.07573 5.91144 Created 1184 atoms create_atoms CPU = 0.000447035 secs 1184 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.11945 5.07573 5.91144 Created 1184 atoms create_atoms CPU = 0.000282049 secs 1184 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 30 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 40 atoms, new total = 2328 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 30 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) = 14.47 | 14.47 | 14.47 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8142.6131 0 -8142.6131 6767.9409 66 0 -8203.1525 0 -8203.1525 -6332.6574 Loop time of 4.13889 on 1 procs for 66 steps with 2328 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8142.61312474 -8203.14699331 -8203.15254454 Force two-norm initial, final = 64.7991 0.237747 Force max component initial, final = 9.39245 0.0333667 Final line search alpha, max atom move = 1 0.0333667 Iterations, force evaluations = 66 129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1209 | 4.1209 | 4.1209 | 0.0 | 99.56 Neigh | 0.006603 | 0.006603 | 0.006603 | 0.0 | 0.16 Comm | 0.0052683 | 0.0052683 | 0.0052683 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006142 | | | 0.15 Nlocal: 2328 ave 2328 max 2328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5971 ave 5971 max 5971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89888 ave 89888 max 89888 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 179776 ave 179776 max 179776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179776 Ave neighs/atom = 77.2234 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 : 66 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.48 | 14.48 | 14.48 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66 0 -8203.1525 0 -8203.1525 -6332.6574 27895.802 69 0 -8203.3893 0 -8203.3893 -513.15859 27780.412 Loop time of 0.128267 on 1 procs for 3 steps with 2328 atoms 101.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8203.15254454 -8203.38751786 -8203.38933608 Force two-norm initial, final = 160.962 0.397999 Force max component initial, final = 120.292 0.123552 Final line search alpha, max atom move = 9.54576e-05 1.1794e-05 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12738 | 0.12738 | 0.12738 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007246 | | | 0.56 Nlocal: 2328 ave 2328 max 2328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5906 ave 5906 max 5906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89864 ave 89864 max 89864 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 179728 ave 179728 max 179728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179728 Ave neighs/atom = 77.2027 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 30 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) = 13.35 | 13.35 | 13.35 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8203.3893 0 -8203.3893 -513.15859 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2328 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: 2328 ave 2328 max 2328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89896 ave 89896 max 89896 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 179792 ave 179792 max 179792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179792 Ave neighs/atom = 77.2302 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) = 13.35 | 13.35 | 13.35 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 -8203.3893 -8203.3893 35.766224 87.787575 8.8477437 -513.15859 -513.15859 -7.1117145 -1535.9032 3.5391083 2.2718191 1497.4862 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2328 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: 2328 ave 2328 max 2328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89896 ave 89896 max 89896 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 179792 ave 179792 max 179792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179792 Ave neighs/atom = 77.2302 Neighbor list builds = 0 Dangerous builds = 0 2328 -8203.38933608192 eV 2.27181910876392 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04