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 -49.6392 0) to (49.6351 49.6392 4.06627) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.66307 5.66307 4.06627 Created 598 atoms create_atoms CPU = 0.00023222 secs 598 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.66307 5.66307 4.06627 Created 598 atoms create_atoms CPU = 0.000114918 secs 598 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 = 17 33 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 24 atoms, new total = 1172 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 = 17 33 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) = 9.353 | 9.353 | 9.353 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3900.4768 0 -3900.4768 -10475.251 207 0 -3918.7357 0 -3918.7357 -17352.103 Loop time of 32.2416 on 1 procs for 207 steps with 1172 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 = -3900.47680883 -3918.73571681 -3918.73571681 Force two-norm initial, final = 7.71327 0.00965966 Force max component initial, final = 1.66602 0.00292952 Final line search alpha, max atom move = 0.000488281 1.43043e-06 Iterations, force evaluations = 207 463 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.178 | 32.178 | 32.178 | 0.0 | 99.80 Neigh | 0.021234 | 0.021234 | 0.021234 | 0.0 | 0.07 Comm | 0.031705 | 0.031705 | 0.031705 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01059 | | | 0.03 Nlocal: 1172 ave 1172 max 1172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14354 ave 14354 max 14354 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: 63308 ave 63308 max 63308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63308 Ave neighs/atom = 54.0171 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 : 207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 9.386 | 9.386 | 9.386 Mbytes Step Temp E_pair E_mol TotEng Press Volume 207 0 -3918.7357 0 -3918.7357 -17352.103 20037.348 589 0 -3920.225 0 -3920.225 -5572.1122 19725.87 Loop time of 55.465 on 1 procs for 382 steps with 1172 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 = -3918.73571681 -3920.2250444 -3920.2250444 Force two-norm initial, final = 244.549 0.0711596 Force max component initial, final = 199.031 0.0580434 Final line search alpha, max atom move = 1.61374e-06 9.36671e-08 Iterations, force evaluations = 382 779 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.282 | 55.282 | 55.282 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049776 | 0.049776 | 0.049776 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1329 | | | 0.24 Nlocal: 1172 ave 1172 max 1172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14389 ave 14389 max 14389 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: 63424 ave 63424 max 63424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63424 Ave neighs/atom = 54.116 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 33 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) = 8.889 | 8.889 | 8.889 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3920.225 0 -3920.225 -5572.1122 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1172 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: 1172 ave 1172 max 1172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14459 ave 14459 max 14459 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: 63628 ave 63628 max 63628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63628 Ave neighs/atom = 54.2901 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) = 8.889 | 8.889 | 8.889 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 -3920.225 -3920.225 48.981579 99.278416 4.0564726 -5572.1122 -5572.1122 4.6523321 -16724.245 3.2558657 2.3994827 693.75678 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1172 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: 1172 ave 1172 max 1172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14459 ave 14459 max 14459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31814 ave 31814 max 31814 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63628 ave 63628 max 63628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63628 Ave neighs/atom = 54.2901 Neighbor list builds = 0 Dangerous builds = 0 1172 -3920.22504440148 eV 2.39948273908751 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:28