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 -71.5413 0) to (41.302 71.5413 7.0148) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.35416 6.42001 7.0148 Created 1251 atoms create_atoms CPU = 0.000833035 secs 1251 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.35416 6.42001 7.0148 Created 1251 atoms create_atoms CPU = 0.000729084 secs 1251 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 = 12 41 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 30 atoms, new total = 2472 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 = 12 41 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) = 15.58 | 15.58 | 15.58 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8242.6461 0 -8242.6461 3283.4019 62 0 -8283.2546 0 -8283.2546 -2850.7414 Loop time of 2.90775 on 1 procs for 62 steps with 2472 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8242.64614562 -8283.24698894 -8283.2545643 Force two-norm initial, final = 51.3497 0.323133 Force max component initial, final = 12.7748 0.0648615 Final line search alpha, max atom move = 1 0.0648615 Iterations, force evaluations = 62 118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8878 | 2.8878 | 2.8878 | 0.0 | 99.31 Neigh | 0.007498 | 0.007498 | 0.007498 | 0.0 | 0.26 Comm | 0.0062726 | 0.0062726 | 0.0062726 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006171 | | | 0.21 Nlocal: 2472 ave 2472 max 2472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8363 ave 8363 max 8363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 96916 ave 96916 max 96916 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 193832 ave 193832 max 193832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 193832 Ave neighs/atom = 78.411 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 : 62 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 15.61 | 15.61 | 15.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62 0 -8283.2546 0 -8283.2546 -2850.7414 41454.711 65 0 -8283.3424 0 -8283.3424 -781.35634 41342.201 Loop time of 0.15625 on 1 procs for 3 steps with 2472 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 = -8283.2545643 -8283.34226782 -8283.34238566 Force two-norm initial, final = 89.9656 0.347705 Force max component initial, final = 69.5744 0.0930392 Final line search alpha, max atom move = 0.000576451 5.36325e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1548 | 0.1548 | 0.1548 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00117 | | | 0.75 Nlocal: 2472 ave 2472 max 2472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8351 ave 8351 max 8351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 96662 ave 96662 max 96662 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 193324 ave 193324 max 193324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 193324 Ave neighs/atom = 78.2055 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 = 12 41 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) = 14.48 | 14.48 | 14.48 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8283.3424 0 -8283.3424 -781.35634 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2472 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: 2472 ave 2472 max 2472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8368 ave 8368 max 8368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 96895 ave 96895 max 96895 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 193790 ave 193790 max 193790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 193790 Ave neighs/atom = 78.394 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) = 14.48 | 14.48 | 14.48 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 -8283.3424 -8283.3424 41.255937 143.08259 7.0035844 -781.35634 -781.35634 -3.6016169 -2339.6122 -0.85524686 2.5644136 1172.293 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2472 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: 2472 ave 2472 max 2472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8368 ave 8368 max 8368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 96895 ave 96895 max 96895 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 193790 ave 193790 max 193790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 193790 Ave neighs/atom = 78.394 Neighbor list builds = 0 Dangerous builds = 0 2472 -8283.34238565518 eV 2.56441361099024 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03