LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.06627 4.06627 4.06627 Created orthogonal box = (0 -66.1981 0) to (66.1941 66.1981 4.06627) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.74515 5.74515 4.06627 Created 1062 atoms create_atoms CPU = 0.000298023 secs 1062 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.74515 5.74515 4.06627 Created 1062 atoms create_atoms CPU = 0.000193834 secs 1062 atoms in group lower Displacing atoms ... Reading potential file ./SM_566399258279_000-files/b'AlCu.bop.table' with DATE: 2015-07-06 Reading potential file ./SM_566399258279_000-files/b'AlCu.bop.table' with DATE: 2015-07-06 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 = 6.2 ghost atom cutoff = 12.7 binsize = 3.1, bins = 22 43 2 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional, copy from (2) attributes: full, newton on pair build: copy stencil: none bin: none (2) pair bop, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Deleted 32 atoms, new total = 2092 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 = 6.2 ghost atom cutoff = 12.7 binsize = 3.1, bins = 22 43 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair bop, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6978.2608 0 -6978.2608 -9845.7421 219 0 -7006.1191 0 -7006.1191 -15133.778 Loop time of 71.3102 on 1 procs for 219 steps with 2092 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -6978.26077024 -7006.1190875 -7006.1190875 Force two-norm initial, final = 8.20328 0.00691878 Force max component initial, final = 1.34194 0.0022554 Final line search alpha, max atom move = 0.000976562 2.20254e-06 Iterations, force evaluations = 219 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.198 | 71.198 | 71.198 | 0.0 | 99.84 Neigh | 0.032888 | 0.032888 | 0.032888 | 0.0 | 0.05 Comm | 0.05809 | 0.05809 | 0.05809 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02119 | | | 0.03 Nlocal: 2092 ave 2092 max 2092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 22004 ave 22004 max 22004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 112792 ave 112792 max 112792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112792 Ave neighs/atom = 53.9159 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 : 219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes Step Temp E_pair E_mol TotEng Press Volume 219 0 -7006.1191 0 -7006.1191 -15133.778 35636.164 482 0 -7008.3474 0 -7008.3474 -5126.2177 35160.319 Loop time of 68.7593 on 1 procs for 263 steps with 2092 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -7006.1190875 -7008.34737579 -7008.34737579 Force two-norm initial, final = 380.345 0.127822 Force max component initial, final = 334.5 0.059148 Final line search alpha, max atom move = 3.87143e-07 2.28987e-08 Iterations, force evaluations = 263 545 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.559 | 68.559 | 68.559 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053268 | 0.053268 | 0.053268 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1467 | | | 0.21 Nlocal: 2092 ave 2092 max 2092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 22035 ave 22035 max 22035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 112988 ave 112988 max 112988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112988 Ave neighs/atom = 54.0096 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.2 ghost atom cutoff = 12.7 binsize = 3.1, bins = 22 43 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair bop, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard (2) compute centro/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.69 | 13.69 | 13.69 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7008.3474 0 -7008.3474 -5126.2177 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2092 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: 2092 ave 2092 max 2092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 22107 ave 22107 max 22107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 113116 ave 113116 max 113116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113116 Ave neighs/atom = 54.0707 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.69 | 13.69 | 13.69 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 -7008.3474 -7008.3474 65.325352 132.39627 4.0653252 -5126.2177 -5126.2177 0.37126728 -15376.33 -2.6946152 2.3321243 560.65319 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2092 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: 2092 ave 2092 max 2092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 22107 ave 22107 max 22107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56558 ave 56558 max 56558 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 113116 ave 113116 max 113116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113116 Ave neighs/atom = 54.0707 Neighbor list builds = 0 Dangerous builds = 0 2092 -7008.34737579118 eV 2.33212428438658 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:02:20