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_PascuetFernandez_2015_AlU__SM_721930391003_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 -45.2844 0) to (22.1828 45.2844 9.92043) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9154 5.43364 6.61362 Created 612 atoms create_atoms CPU = 0.000232935 secs 612 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9154 5.43364 6.61362 Created 612 atoms create_atoms CPU = 0.00011301 secs 612 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 7 26 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 48 atoms, new total = 1176 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 7 26 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) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3917.0198 0 -3917.0198 397.11679 28 0 -3933.4142 0 -3933.4142 -7380.123 Loop time of 0.59651 on 1 procs for 28 steps with 1176 atoms 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3917.01976571 -3933.41216342 -3933.41424257 Force two-norm initial, final = 11.2187 0.154753 Force max component initial, final = 1.03624 0.00910741 Final line search alpha, max atom move = 1 0.00910741 Iterations, force evaluations = 28 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59132 | 0.59132 | 0.59132 | 0.0 | 99.13 Neigh | 0.002291 | 0.002291 | 0.002291 | 0.0 | 0.38 Comm | 0.0014482 | 0.0014482 | 0.0014482 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001448 | | | 0.24 Nlocal: 1176 ave 1176 max 1176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4054 ave 4054 max 4054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45516 ave 45516 max 45516 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 91032 ave 91032 max 91032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91032 Ave neighs/atom = 77.4082 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 : 28 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.24 | 12.24 | 12.24 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28 0 -3933.4142 0 -3933.4142 -7380.123 19930.804 34 0 -3933.6851 0 -3933.6851 -2307.7779 19793.47 Loop time of 0.128743 on 1 procs for 6 steps with 1176 atoms 101.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3933.41424257 -3933.68403362 -3933.68509861 Force two-norm initial, final = 103.581 0.281795 Force max component initial, final = 84.494 0.0318479 Final line search alpha, max atom move = 0.000179386 5.71306e-06 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12751 | 0.12751 | 0.12751 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001003 | | | 0.78 Nlocal: 1176 ave 1176 max 1176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4054 ave 4054 max 4054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45600 ave 45600 max 45600 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 91200 ave 91200 max 91200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91200 Ave neighs/atom = 77.551 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 7 26 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) = 11.14 | 11.14 | 11.14 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3933.6851 0 -3933.6851 -2307.7779 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1176 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: 1176 ave 1176 max 1176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4174 ave 4174 max 4174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46536 ave 46536 max 46536 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 93072 ave 93072 max 93072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93072 Ave neighs/atom = 79.1429 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) = 11.14 | 11.14 | 11.14 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 -3933.6851 -3933.6851 22.071028 90.568828 9.9019475 -2307.7779 -2307.7779 0.25277598 -6921.256 -2.3304773 2.6478165 840.47721 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1176 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 | | 1.192e-06 | | |100.00 Nlocal: 1176 ave 1176 max 1176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4174 ave 4174 max 4174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46536 ave 46536 max 46536 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 93072 ave 93072 max 93072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93072 Ave neighs/atom = 79.1429 Neighbor list builds = 0 Dangerous builds = 0 1176 -3933.68509861095 eV 2.64781650092567 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00