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 -51.7076 0) to (36.5602 51.7076 5.11945) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.73493 4.56211 5.11945 Created 823 atoms create_atoms CPU = 0.000341892 secs 823 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.73493 4.56211 5.11945 Created 823 atoms create_atoms CPU = 0.000237942 secs 823 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 = 13 35 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 22 atoms, new total = 1624 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 = 13 35 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) = 13.73 | 13.73 | 13.73 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5684.9569 0 -5684.9569 10865.968 43 0 -5730.0739 0 -5730.0739 -2105.8941 Loop time of 1.51607 on 1 procs for 43 steps with 1624 atoms 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5684.9569214 -5730.06857328 -5730.07386765 Force two-norm initial, final = 42.7245 0.186964 Force max component initial, final = 6.33678 0.0253002 Final line search alpha, max atom move = 1 0.0253002 Iterations, force evaluations = 43 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5069 | 1.5069 | 1.5069 | 0.0 | 99.40 Neigh | 0.002785 | 0.002785 | 0.002785 | 0.0 | 0.18 Comm | 0.003623 | 0.003623 | 0.003623 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002725 | | | 0.18 Nlocal: 1624 ave 1624 max 1624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6783 ave 6783 max 6783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62864 ave 62864 max 62864 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 125728 ave 125728 max 125728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125728 Ave neighs/atom = 77.4187 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 : 43 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.73 | 13.73 | 13.73 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43 0 -5730.0739 0 -5730.0739 -2105.8941 19356.03 45 0 -5730.0913 0 -5730.0913 -508.98398 19334.269 Loop time of 0.120944 on 1 procs for 2 steps with 1624 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5730.07386765 -5730.09017997 -5730.09129375 Force two-norm initial, final = 32.8409 0.193238 Force max component initial, final = 31.2954 0.027218 Final line search alpha, max atom move = 0.000160587 4.37085e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12003 | 0.12003 | 0.12003 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006981 | | | 0.58 Nlocal: 1624 ave 1624 max 1624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6776 ave 6776 max 6776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62816 ave 62816 max 62816 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 125632 ave 125632 max 125632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125632 Ave neighs/atom = 77.3596 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 = 13 35 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) = 12.6 | 12.6 | 12.6 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5730.0913 0 -5730.0913 -508.98398 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1624 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: 1624 ave 1624 max 1624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6776 ave 6776 max 6776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62816 ave 62816 max 62816 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 125632 ave 125632 max 125632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125632 Ave neighs/atom = 77.3596 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) = 12.6 | 12.6 | 12.6 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 -5730.0913 -5730.0913 36.559555 103.41512 5.113789 -508.98398 -508.98398 -0.99998127 -1527.9233 1.9713997 2.3921214 837.05952 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1624 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 | | 1.907e-06 | | |100.00 Nlocal: 1624 ave 1624 max 1624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6776 ave 6776 max 6776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62816 ave 62816 max 62816 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 125632 ave 125632 max 125632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125632 Ave neighs/atom = 77.3596 Neighbor list builds = 0 Dangerous builds = 0 1624 -5730.09129375017 eV 2.39212144590884 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01