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 -48.9684 0) to (48.9644 48.9684 4.06627) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.74065 5.74065 4.06627 Created 582 atoms create_atoms CPU = 0.000219107 secs 582 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.74065 5.74065 4.06627 Created 582 atoms create_atoms CPU = 0.000109911 secs 582 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 = 16 32 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 20 atoms, new total = 1144 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 = 16 32 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) = 9.307 | 9.307 | 9.307 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3807.4063 0 -3807.4063 -9908.0618 223 0 -3830.6526 0 -3830.6526 -15109.632 Loop time of 28.6806 on 1 procs for 223 steps with 1144 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3807.40626924 -3830.65258538 -3830.65258538 Force two-norm initial, final = 9.57664 6.46238e-06 Force max component initial, final = 1.81474 4.53928e-07 Final line search alpha, max atom move = 1 4.53928e-07 Iterations, force evaluations = 223 419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.622 | 28.622 | 28.622 | 0.0 | 99.80 Neigh | 0.02188 | 0.02188 | 0.02188 | 0.0 | 0.08 Comm | 0.026654 | 0.026654 | 0.026654 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009909 | | | 0.03 Nlocal: 1144 ave 1144 max 1144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14151 ave 14151 max 14151 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: 61836 ave 61836 max 61836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61836 Ave neighs/atom = 54.0524 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 : 223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 9.319 | 9.319 | 9.319 Mbytes Step Temp E_pair E_mol TotEng Press Volume 223 0 -3830.6526 0 -3830.6526 -15109.632 19499.454 1223 0 -3831.8954 0 -3831.8954 -4953.3591 19233.234 Loop time of 138.606 on 1 procs for 1000 steps with 1144 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -3830.65258538 -3831.89539188 -3831.89539188 Force two-norm initial, final = 210.807 0.0145047 Force max component initial, final = 183.454 0.0127503 Final line search alpha, max atom move = 0.0875838 0.00111672 Iterations, force evaluations = 1000 2017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.15 | 138.15 | 138.15 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12374 | 0.12374 | 0.12374 | 0.0 | 0.09 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3368 | | | 0.24 Nlocal: 1144 ave 1144 max 1144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14130 ave 14130 max 14130 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: 61824 ave 61824 max 61824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61824 Ave neighs/atom = 54.042 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 = 16 32 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) = 8.827 | 8.827 | 8.827 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3831.8954 0 -3831.8954 -4953.3591 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1144 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: 1144 ave 1144 max 1144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14200 ave 14200 max 14200 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: 61988 ave 61988 max 61988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61988 Ave neighs/atom = 54.1853 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) = 8.827 | 8.827 | 8.827 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 -3831.8954 -3831.8954 48.318912 97.936864 4.0643301 -4953.3591 -4953.3591 -1.0481326 -14858.577 -0.45228239 2.4974149 386.28712 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1144 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: 1144 ave 1144 max 1144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14200 ave 14200 max 14200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30994 ave 30994 max 30994 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 61988 ave 61988 max 61988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61988 Ave neighs/atom = 54.1853 Neighbor list builds = 0 Dangerous builds = 0 1144 -3831.89539187514 eV 2.49741492106825 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:02:47