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 -72.4019 0) to (72.3979 72.4019 4.06627) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.70961 5.70961 4.06627 Created 1270 atoms create_atoms CPU = 0.000335932 secs 1270 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.70961 5.70961 4.06627 Created 1270 atoms create_atoms CPU = 0.000226974 secs 1270 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 = 24 47 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 26 atoms, new total = 2514 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 = 24 47 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) = 15.99 | 15.99 | 15.99 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8391.6939 0 -8391.6939 -8828.0068 224 0 -8424.9953 0 -8424.9953 -12407.055 Loop time of 66.7277 on 1 procs for 224 steps with 2514 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 = -8391.69391839 -8424.99529937 -8424.99529937 Force two-norm initial, final = 13.3848 0.00547202 Force max component initial, final = 2.05202 0.00107228 Final line search alpha, max atom move = 0.000244141 2.61788e-07 Iterations, force evaluations = 224 449 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.615 | 66.615 | 66.615 | 0.0 | 99.83 Neigh | 0.039241 | 0.039241 | 0.039241 | 0.0 | 0.06 Comm | 0.052709 | 0.052709 | 0.052709 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02099 | | | 0.03 Nlocal: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 25430 ave 25430 max 25430 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: 136076 ave 136076 max 136076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136076 Ave neighs/atom = 54.1273 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 : 224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 16 | 16 | 16 Mbytes Step Temp E_pair E_mol TotEng Press Volume 224 0 -8424.9953 0 -8424.9953 -12407.055 42628.696 407 0 -8427.1261 0 -8427.1261 -4007.3599 42144.132 Loop time of 56.6484 on 1 procs for 183 steps with 2514 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 = -8424.99529937 -8427.12605777 -8427.12605777 Force two-norm initial, final = 390.521 0.0642962 Force max component initial, final = 355.563 0.057508 Final line search alpha, max atom move = 2.94916e-06 1.696e-07 Iterations, force evaluations = 183 381 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.487 | 56.487 | 56.487 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042508 | 0.042508 | 0.042508 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.119 | | | 0.21 Nlocal: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 25381 ave 25381 max 25381 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: 136244 ave 136244 max 136244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136244 Ave neighs/atom = 54.1941 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 = 24 47 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) = 14.63 | 14.63 | 14.63 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8427.1261 0 -8427.1261 -4007.3599 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2514 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: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 25514 ave 25514 max 25514 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: 136448 ave 136448 max 136448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136448 Ave neighs/atom = 54.2753 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) = 14.63 | 14.63 | 14.63 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 -8427.1261 -8427.1261 71.505668 144.80386 4.070207 -4007.3599 -4007.3599 -0.49302107 -12023.775 2.1883772 2.456857 612.11316 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2514 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: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 25514 ave 25514 max 25514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68224 ave 68224 max 68224 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136448 ave 136448 max 136448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136448 Ave neighs/atom = 54.2753 Neighbor list builds = 0 Dangerous builds = 0 2514 -8427.12605777143 eV 2.45685696382402 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:02:04