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 = 3.5213917 3.5213917 3.5213917 Created orthogonal box = (0.0000000 -65.315609 0.0000000) to (23.091310 65.315609 4.9800000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9070793 6.0755430 4.9800000 Created 690 atoms create_atoms CPU = 0.001 seconds 690 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9070793 6.0755430 4.9800000 Created 690 atoms create_atoms CPU = 0.001 seconds 690 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 41 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 = 1368 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 41 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) = 5.107 | 5.107 | 5.107 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6040.9164 0 -6040.9164 6673.729 73 0 -6074.7329 0 -6074.7329 -6275.8825 Loop time of 4.13431 on 1 procs for 73 steps with 1368 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 = -6040.91639472579 -6074.72724265944 -6074.73292568165 Force two-norm initial, final = 50.925368 0.30511951 Force max component initial, final = 14.974344 0.058863891 Final line search alpha, max atom move = 1.0000000 0.058863891 Iterations, force evaluations = 73 131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1186 | 4.1186 | 4.1186 | 0.0 | 99.62 Neigh | 0.0048321 | 0.0048321 | 0.0048321 | 0.0 | 0.12 Comm | 0.0065092 | 0.0065092 | 0.0065092 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004402 | | | 0.11 Nlocal: 1368.00 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7462.00 ave 7462 max 7462 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: 119848.0 ave 119848 max 119848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119848 Ave neighs/atom = 87.608187 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 : 73 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.108 | 5.108 | 5.108 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73 0 -6074.7329 0 -6074.7329 -6275.8825 15021.901 75 0 -6074.7558 0 -6074.7558 -3579.4215 15000.055 Loop time of 0.172453 on 1 procs for 2 steps with 1368 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 = -6074.73292568164 -6074.7557666315 -6074.75579925521 Force two-norm initial, final = 44.328627 0.31860694 Force max component initial, final = 32.246778 0.067758824 Final line search alpha, max atom move = 0.0012727551 8.6240390e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17146 | 0.17146 | 0.17146 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002578 | 0.0002578 | 0.0002578 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007323 | | | 0.42 Nlocal: 1368.00 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7448.00 ave 7448 max 7448 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: 119656.0 ave 119656 max 119656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119656 Ave neighs/atom = 87.467836 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 = 8 41 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) = 5.245 | 5.245 | 5.245 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6074.7558 0 -6074.7558 -3579.4215 Loop time of 2.00002e-06 on 1 procs for 0 steps with 1368 atoms 150.0% 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 | | 2e-06 | | |100.00 Nlocal: 1368.00 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7455.00 ave 7455 max 7455 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: 119728.0 ave 119728 max 119728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119728 Ave neighs/atom = 87.520468 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) = 5.245 | 5.245 | 5.245 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 -6074.7558 -6074.7558 23.07591 130.63122 4.9760764 -3579.4215 -3579.4215 -5.1227392 -10740.373 7.2317109 2.3132004 349.70583 Loop time of 2.50002e-06 on 1 procs for 0 steps with 1368 atoms 160.0% 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: 1368.00 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7455.00 ave 7455 max 7455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59864.0 ave 59864 max 59864 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119728.0 ave 119728 max 119728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119728 Ave neighs/atom = 87.520468 Neighbor list builds = 0 Dangerous builds = 0 1368 -6074.75579925521 eV 2.31320040035961 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04