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 = 3.6110985 3.6110985 3.6110985 Created orthogonal box = (0.0000000 -36.114596 0.0000000) to (18.055493 36.114596 3.6110985) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.0555379 5.0555379 3.6110985 Created 202 atoms create_atoms CPU = 0.000 seconds 202 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.0555379 5.0555379 3.6110985 Created 202 atoms create_atoms CPU = 0.000 seconds 202 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 6 23 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 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 400 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 6 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.451 | 4.451 | 4.451 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1656.3232 0 -1656.3232 33975.63 29 0 -1690.6422 0 -1690.6422 6776.7261 Loop time of 0.480599 on 1 procs for 29 steps with 400 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1656.32318468756 -1690.64057168464 -1690.64221278264 Force two-norm initial, final = 43.210354 0.12339827 Force max component initial, final = 13.266565 0.016597346 Final line search alpha, max atom move = 1.0000000 0.016597346 Iterations, force evaluations = 29 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47761 | 0.47761 | 0.47761 | 0.0 | 99.38 Neigh | 0.0013526 | 0.0013526 | 0.0013526 | 0.0 | 0.28 Comm | 0.0010344 | 0.0010344 | 0.0010344 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006004 | | | 0.12 Nlocal: 400.000 ave 400 max 400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3660.00 ave 3660 max 3660 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: 34708.0 ave 34708 max 34708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34708 Ave neighs/atom = 86.770000 Neighbor list builds = 1 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 : 29 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.451 | 4.451 | 4.451 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29 0 -1690.6422 0 -1690.6422 6776.7261 4709.3551 44 0 -1690.9799 0 -1690.9799 -1812.1065 4732.6459 Loop time of 0.177781 on 1 procs for 15 steps with 400 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 = -1690.64221278264 -1690.97862996387 -1690.97986402299 Force two-norm initial, final = 41.441737 0.58156118 Force max component initial, final = 41.153598 0.10893914 Final line search alpha, max atom move = 0.00058589125 6.3826491e-05 Iterations, force evaluations = 15 16 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17635 | 0.17635 | 0.17635 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003192 | 0.0003192 | 0.0003192 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001109 | | | 0.62 Nlocal: 400.000 ave 400 max 400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3655.00 ave 3655 max 3655 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: 34648.0 ave 34648 max 34648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34648 Ave neighs/atom = 86.620000 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 6 23 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.589 | 4.589 | 4.589 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1690.9799 0 -1690.9799 -1812.1065 Loop time of 2.2e-06 on 1 procs for 0 steps with 400 atoms 90.9% 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: 400.000 ave 400 max 400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3675.00 ave 3675 max 3675 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: 34560.0 ave 34560 max 34560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34560 Ave neighs/atom = 86.400000 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) = 4.589 | 4.589 | 4.589 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 -1690.9799 -1690.9799 17.879623 72.229192 3.6646533 -1812.1065 -1812.1065 27.019349 -5425.9119 -37.4269 2.3023244 155.7948 Loop time of 2.2e-06 on 1 procs for 0 steps with 400 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: 400.000 ave 400 max 400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3675.00 ave 3675 max 3675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17280.0 ave 17280 max 17280 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 34560.0 ave 34560 max 34560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34560 Ave neighs/atom = 86.400000 Neighbor list builds = 0 Dangerous builds = 0 400 -1690.97986402299 eV 2.30232437291152 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00