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 = 3.5673230 3.5673230 3.5673230 Created orthogonal box = (0.0000000 -60.962009 0.0000000) to (30.479221 60.962009 3.5673230) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.5927593 4.5927593 3.5673230 Created 586 atoms create_atoms CPU = 0.000 seconds 586 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.5927593 4.5927593 3.5673230 Created 586 atoms create_atoms CPU = 0.000 seconds 586 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 44 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 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 1160 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 44 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 4.621 | 4.621 | 4.621 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4870.1912 0 -4870.1912 -794.39814 39 0 -4887.8971 0 -4887.8971 13623.374 Loop time of 1.16383 on 1 procs for 39 steps with 1160 atoms 98.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4870.19118108309 -4887.89369223369 -4887.89707091136 Force two-norm initial, final = 28.335427 0.23627657 Force max component initial, final = 7.4904183 0.044261323 Final line search alpha, max atom move = 0.92534299 0.040956905 Iterations, force evaluations = 39 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.159 | 1.159 | 1.159 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0026965 | 0.0026965 | 0.0026965 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002126 | | | 0.18 Nlocal: 1160.00 ave 1160 max 1160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5728.00 ave 5728 max 5728 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: 62688.0 ave 62688 max 62688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62688 Ave neighs/atom = 54.041379 Neighbor list builds = 0 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 : 39 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.622 | 4.622 | 4.622 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39 0 -4887.8971 0 -4887.8971 13623.374 13256.704 76 0 -4891.4858 0 -4891.4858 -3703.2032 13569.387 Loop time of 0.64369 on 1 procs for 37 steps with 1160 atoms 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4887.89707091136 -4891.48473240032 -4891.48582147808 Force two-norm initial, final = 173.65824 3.4862715 Force max component initial, final = 169.31936 2.5893608 Final line search alpha, max atom move = 0.00025145444 0.00065110625 Iterations, force evaluations = 37 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63388 | 0.63388 | 0.63388 | 0.0 | 98.48 Neigh | 0.0025733 | 0.0025733 | 0.0025733 | 0.0 | 0.40 Comm | 0.0014893 | 0.0014893 | 0.0014893 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005748 | | | 0.89 Nlocal: 1160.00 ave 1160 max 1160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5696.00 ave 5696 max 5696 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: 67064.0 ave 67064 max 67064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67064 Ave neighs/atom = 57.813793 Neighbor list builds = 1 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 12 44 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 4.760 | 4.760 | 4.760 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4891.4858 0 -4891.4858 -3703.2032 Loop time of 2.10002e-06 on 1 procs for 0 steps with 1160 atoms 142.9% 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 | | 2.1e-06 | | |100.00 Nlocal: 1160.00 ave 1160 max 1160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5692.00 ave 5692 max 5692 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: 67136.0 ave 67136 max 67136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67136 Ave neighs/atom = 57.875862 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) = 4.760 | 4.760 | 4.760 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 -4891.4858 -4891.4858 31.491141 121.92402 3.5341304 -3703.2032 -3703.2032 -15.917311 -11396.581 302.88853 2.3009967 458.78658 Loop time of 2.60002e-06 on 1 procs for 0 steps with 1160 atoms 153.8% 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 | | 2.6e-06 | | |100.00 Nlocal: 1160.00 ave 1160 max 1160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5692.00 ave 5692 max 5692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33568.0 ave 33568 max 33568 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 67136.0 ave 67136 max 67136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67136 Ave neighs/atom = 57.875862 Neighbor list builds = 0 Dangerous builds = 0 1160 -4891.48582147808 eV 2.30099666770079 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01