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 -49.7704 0) to (13.5448 49.7704 8.86715) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.80491 5.52964 5.91144 Created 508 atoms create_atoms CPU = 0.00048089 secs 508 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.80491 5.52964 5.91144 Created 508 atoms create_atoms CPU = 0.000296831 secs 508 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 = 5 34 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 16 atoms, new total = 1000 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 = 5 34 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) = 11.98 | 11.98 | 11.98 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3496.7944 0 -3496.7944 9058.263 58 0 -3527.5315 0 -3527.5315 -5894.1911 Loop time of 1.5253 on 1 procs for 58 steps with 1000 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3496.79439328 -3527.52832961 -3527.5314746 Force two-norm initial, final = 48.8705 0.161193 Force max component initial, final = 11.0807 0.034828 Final line search alpha, max atom move = 1 0.034828 Iterations, force evaluations = 58 112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5164 | 1.5164 | 1.5164 | 0.0 | 99.42 Neigh | 0.0031219 | 0.0031219 | 0.0031219 | 0.0 | 0.20 Comm | 0.0030649 | 0.0030649 | 0.0030649 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002693 | | | 0.18 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4011 ave 4011 max 4011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38652 ave 38652 max 38652 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 77304 ave 77304 max 77304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77304 Ave neighs/atom = 77.304 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 : 58 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.98 | 11.98 | 11.98 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58 0 -3527.5315 0 -3527.5315 -5894.1911 11955.227 61 0 -3527.6037 0 -3527.6037 -1061.3211 11914.367 Loop time of 0.0772769 on 1 procs for 3 steps with 1000 atoms 103.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3527.5314746 -3527.60157026 -3527.60371054 Force two-norm initial, final = 56.6871 3.0601 Force max component initial, final = 48.4543 2.91484 Final line search alpha, max atom move = 0.000138584 0.000403951 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076611 | 0.076611 | 0.076611 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005274 | | | 0.68 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3922 ave 3922 max 3922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38640 ave 38640 max 38640 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 77280 ave 77280 max 77280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77280 Ave neighs/atom = 77.28 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 = 5 34 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) = 10.85 | 10.85 | 10.85 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3527.6037 0 -3527.6037 -1061.3211 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1000 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: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3922 ave 3922 max 3922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38640 ave 38640 max 38640 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 77280 ave 77280 max 77280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77280 Ave neighs/atom = 77.28 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) = 10.85 | 10.85 | 10.85 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 -3527.6037 -3527.6037 13.532842 99.540784 8.844655 -1061.3211 -1061.3211 391.62503 -3698.172 122.58365 2.3278483 417.81201 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1000 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: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3922 ave 3922 max 3922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38640 ave 38640 max 38640 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 77280 ave 77280 max 77280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77280 Ave neighs/atom = 77.28 Neighbor list builds = 0 Dangerous builds = 0 1000 -3527.60371053647 eV 2.32784828657964 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01