LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.05018 4.05018 4.05018 Created orthogonal box = (0 -81.2099 0) to (46.8842 81.2099 7.01512) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.29788 6.46415 7.01512 Created 1610 atoms create_atoms CPU = 0.000694036 secs 1610 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.29788 6.46415 7.01512 Created 1610 atoms create_atoms CPU = 0.000642061 secs 1610 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 = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 12 39 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 8.40393 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 3192 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 = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 12 39 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.40393 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) = 10.56 | 10.56 | 10.56 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11396.369 0 -11396.369 -524.37292 20 0 -11415.263 0 -11415.263 -1347.5436 Loop time of 0.255637 on 1 procs for 20 steps with 3192 atoms 101.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11396.3694492 -11415.252892 -11415.2627509 Force two-norm initial, final = 15.0237 0.220015 Force max component initial, final = 2.60848 0.027654 Final line search alpha, max atom move = 1 0.027654 Iterations, force evaluations = 20 25 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24127 | 0.24127 | 0.24127 | 0.0 | 94.38 Neigh | 0.0097399 | 0.0097399 | 0.0097399 | 0.0 | 3.81 Comm | 0.0025587 | 0.0025587 | 0.0025587 | 0.0 | 1.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002065 | | | 0.81 Nlocal: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14343 ave 14343 max 14343 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: 446128 ave 446128 max 446128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446128 Ave neighs/atom = 139.764 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 : 20 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.56 | 10.56 | 10.56 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20 0 -11415.263 0 -11415.263 -1347.5436 53419.636 22 0 -11415.345 0 -11415.345 141.65985 53316.147 Loop time of 0.0489631 on 1 procs for 2 steps with 3192 atoms 102.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11415.2627509 -11415.3406774 -11415.3453879 Force two-norm initial, final = 74.2507 7.29031 Force max component initial, final = 62.7676 6.93099 Final line search alpha, max atom move = 8.47121e-05 0.000587138 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047445 | 0.047445 | 0.047445 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001131 | | | 2.31 Nlocal: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14343 ave 14343 max 14343 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: 446328 ave 446328 max 446328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446328 Ave neighs/atom = 139.827 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 12 39 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.40393 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) = 10.07 | 10.07 | 10.07 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11415.345 0 -11415.345 141.65985 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3192 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: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14343 ave 14343 max 14343 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: 446352 ave 446352 max 446352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446352 Ave neighs/atom = 139.835 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.07 | 10.07 | 10.07 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 -11415.345 -11415.345 46.861513 162.41984 7.0049231 141.65985 141.65985 208.17872 149.30651 67.494323 2.5912199 1489.2755 Loop time of 2.14577e-06 on 1 procs for 0 steps with 3192 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 | | 2.146e-06 | | |100.00 Nlocal: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14343 ave 14343 max 14343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 223176 ave 223176 max 223176 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 446352 ave 446352 max 446352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 446352 Ave neighs/atom = 139.835 Neighbor list builds = 0 Dangerous builds = 0 3192 -11415.342343737 eV 2.59121991769455 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00