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 = 4.04999 4.04999 4.04999 Created orthogonal box = (0 -46.1811 0) to (46.177 46.1811 4.04999) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.97291 4.97291 4.04999 Created 522 atoms create_atoms CPU = 0.000274897 secs 522 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.97291 4.97291 4.04999 Created 522 atoms create_atoms CPU = 0.000128031 secs 522 atoms in group lower Displacing atoms ... Reading potential file ./SM_667696763561_000-files/b'AlCu.adp' with DATE: 2011-06-20 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 12 23 1 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Deleted 18 atoms, new total = 1026 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 12 23 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 7.287 | 7.287 | 7.287 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3416.6633 0 -3416.6633 -528.43259 220 0 -3433.3188 0 -3433.3188 -5460.685 Loop time of 1.77442 on 1 procs for 220 steps with 1026 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3416.66329649 -3433.31881657 -3433.31881657 Force two-norm initial, final = 16.0015 4.79139e-06 Force max component initial, final = 3.23675 1.34719e-06 Final line search alpha, max atom move = 1 1.34719e-06 Iterations, force evaluations = 220 434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7459 | 1.7459 | 1.7459 | 0.0 | 98.39 Neigh | 0.0012741 | 0.0012741 | 0.0012741 | 0.0 | 0.07 Comm | 0.017169 | 0.017169 | 0.017169 | 0.0 | 0.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01004 | | | 0.57 Nlocal: 1026 ave 1026 max 1026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7174 ave 7174 max 7174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71276 ave 71276 max 71276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71276 Ave neighs/atom = 69.4698 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 : 220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.287 | 7.287 | 7.287 Mbytes Step Temp E_pair E_mol TotEng Press Volume 220 0 -3433.3188 0 -3433.3188 -5460.685 17273.278 1220 0 -3433.4744 0 -3433.4744 -1132.8435 17177.987 Loop time of 8.43934 on 1 procs for 1000 steps with 1026 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -3433.31881657 -3433.4744336 -3433.4744336 Force two-norm initial, final = 74.193 0.000234811 Force max component initial, final = 59.9936 0.000141282 Final line search alpha, max atom move = 1 0.000141282 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1136 | 8.1136 | 8.1136 | 0.0 | 96.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073404 | 0.073404 | 0.073404 | 0.0 | 0.87 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2523 | | | 2.99 Nlocal: 1026 ave 1026 max 1026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7184 ave 7184 max 7184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71308 ave 71308 max 71308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71308 Ave neighs/atom = 69.501 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 12 23 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional, copy from (1) 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) = 6.919 | 6.919 | 6.919 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3433.4744 0 -3433.4744 -1132.8435 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1026 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: 1026 ave 1026 max 1026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7199 ave 7199 max 7199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71316 ave 71316 max 71316 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71316 Ave neighs/atom = 69.5088 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) = 6.919 | 6.919 | 6.919 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 -3433.4744 -3433.4744 46.117899 92.362186 4.0328174 -1132.8435 -1132.8435 -0.013160404 -3398.5063 -0.011005931 2.4961049 809.94249 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1026 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 | | 1.907e-06 | | |100.00 Nlocal: 1026 ave 1026 max 1026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7199 ave 7199 max 7199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71316 ave 71316 max 71316 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 142632 ave 142632 max 142632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 142632 Ave neighs/atom = 139.018 Neighbor list builds = 0 Dangerous builds = 0 1026 -3433.47443299242 eV 2.49610493384786 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:10