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 -62.7106 0) to (25.6 62.7106 8.8681) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.144 5.4346 5.91207 Created 1203 atoms create_atoms CPU = 0.000612974 secs 1203 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.144 5.4346 5.91207 Created 1203 atoms create_atoms CPU = 0.000605822 secs 1203 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 = 9 42 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 22 atoms, new total = 2384 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 = 9 42 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) = 14.71 | 14.71 | 14.71 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8393.2425 0 -8393.2425 1516.9797 34 0 -8418.6789 0 -8418.6789 -6896.0017 Loop time of 0.957816 on 1 procs for 34 steps with 2384 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 = -8393.24248318 -8418.67088612 -8418.67886256 Force two-norm initial, final = 28.4045 0.228945 Force max component initial, final = 5.1469 0.0250713 Final line search alpha, max atom move = 1 0.0250713 Iterations, force evaluations = 34 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94495 | 0.94495 | 0.94495 | 0.0 | 98.66 Neigh | 0.0071089 | 0.0071089 | 0.0071089 | 0.0 | 0.74 Comm | 0.0027511 | 0.0027511 | 0.0027511 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003003 | | | 0.31 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6877 ave 6877 max 6877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92122 ave 92122 max 92122 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 184244 ave 184244 max 184244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184244 Ave neighs/atom = 77.2836 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 : 34 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.71 | 14.71 | 14.71 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34 0 -8418.6789 0 -8418.6789 -6896.0017 28473.523 37 0 -8418.9191 0 -8418.9191 -1104.3193 28356.995 Loop time of 0.064369 on 1 procs for 3 steps with 2384 atoms 93.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8418.67886256 -8418.9115695 -8418.9190558 Force two-norm initial, final = 164.047 7.91822 Force max component initial, final = 130.129 7.6637 Final line search alpha, max atom move = 3.81291e-05 0.00029221 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063512 | 0.063512 | 0.063512 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006859 | | | 1.07 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6877 ave 6877 max 6877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92058 ave 92058 max 92058 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 184116 ave 184116 max 184116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184116 Ave neighs/atom = 77.2299 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 = 9 42 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) = 13.58 | 13.58 | 13.58 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8418.9191 0 -8418.9191 -1104.3193 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2384 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: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6877 ave 6877 max 6877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92173 ave 92173 max 92173 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 184346 ave 184346 max 184346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184346 Ave neighs/atom = 77.3263 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) = 13.58 | 13.58 | 13.58 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 -8418.9191 -8418.9191 25.560039 125.42111 8.8456152 -1104.3193 -1104.3193 432.32464 -3633.9064 -111.37631 2.4138207 940.84368 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2384 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: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6877 ave 6877 max 6877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92173 ave 92173 max 92173 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 184346 ave 184346 max 184346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184346 Ave neighs/atom = 77.3263 Neighbor list builds = 0 Dangerous builds = 0 2384 -8418.91905580171 eV 2.4138206556589 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01