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 = 3.99462 3.99462 3.99462 Created orthogonal box = (0 -44.126 0) to (44.122 44.126 3.99462) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.33987 4.33987 3.99462 Created 490 atoms create_atoms CPU = 0.000241995 secs 490 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.33987 4.33987 3.99462 Created 490 atoms create_atoms CPU = 0.000108004 secs 490 atoms in group lower Displacing atoms ... 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 = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, bins = 12 24 2 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 kim, perpetual attributes: full, newton off, cut 7.61876 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 18 atoms, new total = 962 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 = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, bins = 12 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.61876 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3138.1405 0 -3138.1405 806.65608 80 0 -3151.876 0 -3151.876 -4663.0434 Loop time of 1.17079 on 1 procs for 80 steps with 962 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3138.14049244 -3151.87602475 -3151.87602475 Force two-norm initial, final = 14.0394 0.0084955 Force max component initial, final = 4.50195 0.00127372 Final line search alpha, max atom move = 0.00012207 1.55484e-07 Iterations, force evaluations = 80 175 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1569 | 1.1569 | 1.1569 | 0.0 | 98.81 Neigh | 0.003125 | 0.003125 | 0.003125 | 0.0 | 0.27 Comm | 0.0068204 | 0.0068204 | 0.0068204 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003939 | | | 0.34 Nlocal: 962 ave 962 max 962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6598 ave 6598 max 6598 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: 123152 ave 123152 max 123152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123152 Ave neighs/atom = 128.017 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 : 80 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80 0 -3151.876 0 -3151.876 -4663.0434 15554.443 97 0 -3152.075 0 -3152.075 -1328.9618 15420.152 Loop time of 0.413246 on 1 procs for 17 steps with 962 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3151.87602475 -3152.07500661 -3152.07500661 Force two-norm initial, final = 52.1104 0.132169 Force max component initial, final = 44.1539 0.0854265 Final line search alpha, max atom move = 5.42012e-07 4.63022e-08 Iterations, force evaluations = 17 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40397 | 0.40397 | 0.40397 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021493 | 0.0021493 | 0.0021493 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007122 | | | 1.72 Nlocal: 962 ave 962 max 962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6603 ave 6603 max 6603 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: 124276 ave 124276 max 124276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124276 Ave neighs/atom = 129.185 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 = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, bins = 12 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.61876 pair build: full/bin/atomonly stencil: full/bin/3d 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 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) = 5.12 | 5.12 | 5.12 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3152.075 0 -3152.075 -1328.9618 Loop time of 1.19209e-06 on 1 procs for 0 steps with 962 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: 962 ave 962 max 962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6613 ave 6613 max 6613 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: 124812 ave 124812 max 124812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124812 Ave neighs/atom = 129.742 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) = 5.12 | 5.12 | 5.12 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 -3152.075 -3152.075 43.71474 88.251955 3.9970208 -1328.9618 -1328.9618 2.8348735 -3998.6016 8.8812797 2.5250397 343.42969 Loop time of 1.90735e-06 on 1 procs for 0 steps with 962 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: 962 ave 962 max 962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6613 ave 6613 max 6613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62406 ave 62406 max 62406 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124812 ave 124812 max 124812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124812 Ave neighs/atom = 129.742 Neighbor list builds = 0 Dangerous builds = 0 962 -3152.07500660977 eV 2.52503972535178 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01