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 -48.0283 0) to (29.409 48.0283 8.86715) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.34709 5.45736 5.91144 Created 1068 atoms create_atoms CPU = 0.000393152 secs 1068 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.34709 5.45736 5.91144 Created 1068 atoms create_atoms CPU = 0.000257969 secs 1068 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 = 10 33 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 72 atoms, new total = 2064 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 = 10 33 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) = 14.07 | 14.07 | 14.07 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7246.6891 0 -7246.6891 -8007.6254 54 0 -7291.2949 0 -7291.2949 -29409.769 Loop time of 2.4573 on 1 procs for 54 steps with 2064 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 = -7246.6890811 -7291.28764506 -7291.29491385 Force two-norm initial, final = 6.85012 0.188659 Force max component initial, final = 1.19742 0.0242625 Final line search alpha, max atom move = 1 0.0242625 Iterations, force evaluations = 54 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4451 | 2.4451 | 2.4451 | 0.0 | 99.50 Neigh | 0.0044489 | 0.0044489 | 0.0044489 | 0.0 | 0.18 Comm | 0.0035467 | 0.0035467 | 0.0035467 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004219 | | | 0.17 Nlocal: 2064 ave 2064 max 2064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5725 ave 5725 max 5725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 79356 ave 79356 max 79356 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 158712 ave 158712 max 158712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158712 Ave neighs/atom = 76.8953 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 : 54 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.09 | 14.09 | 14.09 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54 0 -7291.2949 0 -7291.2949 -29409.769 25049.114 64 0 -7294.6754 0 -7294.6754 -6693.2811 24633.5 Loop time of 0.321882 on 1 procs for 10 steps with 2064 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7291.29491385 -7294.66923034 -7294.67543269 Force two-norm initial, final = 565.171 7.31405 Force max component initial, final = 426.769 7.18146 Final line search alpha, max atom move = 4.51772e-05 0.000324438 Iterations, force evaluations = 10 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31952 | 0.31952 | 0.31952 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00039959 | 0.00039959 | 0.00039959 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001959 | | | 0.61 Nlocal: 2064 ave 2064 max 2064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5517 ave 5517 max 5517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 79776 ave 79776 max 79776 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 159552 ave 159552 max 159552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159552 Ave neighs/atom = 77.3023 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 = 10 33 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) = 12.97 | 12.97 | 12.97 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7294.6754 0 -7294.6754 -6693.2811 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2064 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: 2064 ave 2064 max 2064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5557 ave 5557 max 5557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 79824 ave 79824 max 79824 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 159648 ave 159648 max 159648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159648 Ave neighs/atom = 77.3488 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) = 12.97 | 12.97 | 12.97 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 -7294.6754 -7294.6754 29.128377 96.056694 8.8040439 -6693.2811 -6693.2811 -80.813712 -20462.791 463.76183 2.4400297 641.36854 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2064 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: 2064 ave 2064 max 2064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5557 ave 5557 max 5557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 79824 ave 79824 max 79824 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 159648 ave 159648 max 159648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159648 Ave neighs/atom = 77.3488 Neighbor list builds = 0 Dangerous builds = 0 2064 -7294.67543269052 eV 2.44002971372238 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02