LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.6133156 3.6133156 3.6133156 Created orthogonal box = (0.0000000 -42.141753 0.0000000) to (21.069070 42.141753 3.6133156) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9574282 4.9574282 3.6133156 Created 273 atoms create_atoms CPU = 0.000 seconds 273 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9574282 4.9574282 3.6133156 Created 273 atoms create_atoms CPU = 0.000 seconds 273 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 7 25 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 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 10 atoms, new total = 536 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 7 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.496 | 4.496 | 4.496 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1868.5865 0 -1868.5865 6680.6648 72 0 -1889.082 0 -1889.082 -11618.365 Loop time of 1.31073 on 1 procs for 72 steps with 536 atoms 97.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1868.58654835988 -1889.08067992022 -1889.08204322854 Force two-norm initial, final = 41.695001 0.098693376 Force max component initial, final = 12.563053 0.024605515 Final line search alpha, max atom move = 1.0000000 0.024605515 Iterations, force evaluations = 72 132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3002 | 1.3002 | 1.3002 | 0.0 | 99.20 Neigh | 0.0041059 | 0.0041059 | 0.0041059 | 0.0 | 0.31 Comm | 0.0039875 | 0.0039875 | 0.0039875 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002398 | | | 0.18 Nlocal: 536.000 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4569.00 ave 4569 max 4569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 65542.0 ave 65542 max 65542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65542 Ave neighs/atom = 122.27985 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Setting up cg style minimization ... Unit style : metal Current step : 72 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.497 | 4.497 | 4.497 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72 0 -1889.082 0 -1889.082 -11618.365 6416.4358 78 0 -1889.2472 0 -1889.2472 -1954.0264 6371.3037 Loop time of 0.0669686 on 1 procs for 6 steps with 536 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1889.08204322854 -1889.24663914669 -1889.24724882849 Force two-norm initial, final = 62.511732 2.0630732 Force max component initial, final = 46.360101 2.0228942 Final line search alpha, max atom move = 0.00034394876 0.00069577196 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066127 | 0.066127 | 0.066127 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002111 | 0.0002111 | 0.0002111 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006308 | | | 0.94 Nlocal: 536.000 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4574.00 ave 4574 max 4574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 67574.0 ave 67574 max 67574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67574 Ave neighs/atom = 126.07090 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 7 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.635 | 4.635 | 4.635 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1889.2472 0 -1889.2472 -1954.0264 Loop time of 2.20002e-06 on 1 procs for 0 steps with 536 atoms 136.4% 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 | | 2.2e-06 | | |100.00 Nlocal: 536.000 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4584.00 ave 4584 max 4584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 68430.0 ave 68430 max 68430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68430 Ave neighs/atom = 127.66791 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) = 4.635 | 4.635 | 4.635 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 -1889.2472 -1889.2472 21.027385 84.283505 3.5950129 -1954.0264 -1954.0264 -87.540618 -5268.423 -506.11566 2.3336502 316.27348 Loop time of 2.50014e-06 on 1 procs for 0 steps with 536 atoms 200.0% 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 | | 2.5e-06 | | |100.00 Nlocal: 536.000 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4584.00 ave 4584 max 4584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34215.0 ave 34215 max 34215 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 68430.0 ave 68430 max 68430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68430 Ave neighs/atom = 127.66791 Neighbor list builds = 0 Dangerous builds = 0 536 -1889.24724882849 eV 2.33365020238709 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01