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 = 3.6041287 3.6041287 3.6041287 Created orthogonal box = (0.0000000 -50.973681 0.0000000) to (25.485038 50.973681 3.6041287) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.0776061 4.0776061 3.6041287 Created 402 atoms create_atoms CPU = 0.000 seconds 402 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.0776061 4.0776061 3.6041287 Created 402 atoms create_atoms CPU = 0.000 seconds 402 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 = 8 32 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 12 atoms, new total = 792 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 = 8 32 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) = 4.552 | 4.552 | 4.552 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3255.3761 0 -3255.3761 14769.471 69 0 -3295.7892 0 -3295.7892 -11424.904 Loop time of 2.4215 on 1 procs for 69 steps with 792 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3255.37605288657 -3295.78591989064 -3295.78921380322 Force two-norm initial, final = 82.507743 0.22260639 Force max component initial, final = 22.857151 0.062028218 Final line search alpha, max atom move = 1.0000000 0.062028218 Iterations, force evaluations = 69 127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4115 | 2.4115 | 2.4115 | 0.0 | 99.59 Neigh | 0.0026039 | 0.0026039 | 0.0026039 | 0.0 | 0.11 Comm | 0.0044294 | 0.0044294 | 0.0044294 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002915 | | | 0.12 Nlocal: 792.000 ave 792 max 792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5279.00 ave 5279 max 5279 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: 68416.0 ave 68416 max 68416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68416 Ave neighs/atom = 86.383838 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 : 69 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.552 | 4.552 | 4.552 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69 0 -3295.7892 0 -3295.7892 -11424.904 9364.0034 586 0 -3349.7438 0 -3349.7438 10412.516 9191.958 Loop time of 7.99417 on 1 procs for 517 steps with 792 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 = -3295.78921380322 -3349.74136723218 -3349.74381179849 Force two-norm initial, final = 309.84742 4.0723987 Force max component initial, final = 222.53836 2.1176052 Final line search alpha, max atom move = 0.00013918257 0.00029473374 Iterations, force evaluations = 517 561 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9068 | 7.9068 | 7.9068 | 0.0 | 98.91 Neigh | 0.0051054 | 0.0051054 | 0.0051054 | 0.0 | 0.06 Comm | 0.017494 | 0.017494 | 0.017494 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.06476 | | | 0.81 Nlocal: 792.000 ave 792 max 792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5464.00 ave 5464 max 5464 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: 76272.0 ave 76272 max 76272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76272 Ave neighs/atom = 96.303030 Neighbor list builds = 2 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 = 8 32 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) = 4.693 | 4.693 | 4.693 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3349.7438 0 -3349.7438 10412.516 Loop time of 2.0999e-06 on 1 procs for 0 steps with 792 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: 792.000 ave 792 max 792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5505.00 ave 5505 max 5505 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: 80348.0 ave 80348 max 80348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80348 Ave neighs/atom = 101.44949 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) = 4.693 | 4.693 | 4.693 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 -3349.7438 -3349.7438 22.783453 101.94736 3.9574233 10412.516 10412.516 62.501494 31580.332 -405.28408 2.307586 1014.4474 Loop time of 2.40002e-06 on 1 procs for 0 steps with 792 atoms 166.7% 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 | | 2.4e-06 | | |100.00 Nlocal: 792.000 ave 792 max 792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5505.00 ave 5505 max 5505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40174.0 ave 40174 max 40174 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 80348.0 ave 80348 max 80348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80348 Ave neighs/atom = 101.44949 Neighbor list builds = 0 Dangerous builds = 0 792 -3349.74381179849 eV 2.30758599411498 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:10