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 -54.6644 0) to (38.651 54.6644 5.11945) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.10279 5.27429 5.11945 Created 916 atoms create_atoms CPU = 0.000435114 secs 916 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.10279 5.27429 5.11945 Created 916 atoms create_atoms CPU = 0.000313044 secs 916 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 37 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 24 atoms, new total = 1808 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 37 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) = 14.08 | 14.08 | 14.08 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6337.1931 0 -6337.1931 5363.559 79 0 -6385.3161 0 -6385.3161 -8938.9909 Loop time of 3.38257 on 1 procs for 79 steps with 1808 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6337.19308483 -6385.31089564 -6385.3161398 Force two-norm initial, final = 49.168 0.189795 Force max component initial, final = 8.3547 0.0242267 Final line search alpha, max atom move = 1 0.0242267 Iterations, force evaluations = 79 141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3605 | 3.3605 | 3.3605 | 0.0 | 99.35 Neigh | 0.0095608 | 0.0095608 | 0.0095608 | 0.0 | 0.28 Comm | 0.0069268 | 0.0069268 | 0.0069268 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00563 | | | 0.17 Nlocal: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6732 ave 6732 max 6732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69992 ave 69992 max 69992 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 139984 ave 139984 max 139984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139984 Ave neighs/atom = 77.4248 Neighbor list builds = 2 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 : 79 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.08 | 14.08 | 14.08 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79 0 -6385.3161 0 -6385.3161 -8938.9909 21633.128 83 0 -6385.6513 0 -6385.6513 -1026.6765 21511.725 Loop time of 0.166093 on 1 procs for 4 steps with 1808 atoms 102.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6385.3161398 -6385.65128924 -6385.65131752 Force two-norm initial, final = 168.02 0.254708 Force max component initial, final = 120.129 0.0461946 Final line search alpha, max atom move = 0.00129982 6.00447e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16483 | 0.16483 | 0.16483 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009882 | | | 0.59 Nlocal: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6710 ave 6710 max 6710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69896 ave 69896 max 69896 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 139792 ave 139792 max 139792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139792 Ave neighs/atom = 77.3186 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 37 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) = 12.96 | 12.96 | 12.96 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6385.6513 0 -6385.6513 -1026.6765 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1808 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: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6710 ave 6710 max 6710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69936 ave 69936 max 69936 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 139872 ave 139872 max 139872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139872 Ave neighs/atom = 77.3628 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) = 12.96 | 12.96 | 12.96 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 -6385.6513 -6385.6513 38.543557 109.32884 5.104917 -1026.6765 -1026.6765 -3.4309701 -3078.8847 2.2862891 2.3838456 738.59041 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1808 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: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6710 ave 6710 max 6710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69936 ave 69936 max 69936 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 139872 ave 139872 max 139872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139872 Ave neighs/atom = 77.3628 Neighbor list builds = 0 Dangerous builds = 0 1808 -6385.65131751531 eV 2.38384555748667 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03