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 -52.795127 0.0000000) to (43.104128 52.795127 8.7381211) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.3142075 5.0622043 5.8254141 Created 1755 atoms create_atoms CPU = 0.001 seconds 1755 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.3142075 5.0622043 5.8254141 Created 1755 atoms create_atoms CPU = 0.001 seconds 1755 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 = 16 38 4 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 70 atoms, new total = 3440 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 = 16 38 4 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) = 5.246 | 5.246 | 5.246 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14405.257 0 -14405.257 -10252.014 130 0 -14500.064 0 -14500.064 23186.809 Loop time of 9.66842 on 1 procs for 130 steps with 3440 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 = -14405.2571491922 -14500.0536483749 -14500.0643216463 Force two-norm initial, final = 24.364359 0.52580617 Force max component initial, final = 3.4018148 0.14425946 Final line search alpha, max atom move = 0.60455692 0.087213056 Iterations, force evaluations = 130 236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.625 | 9.625 | 9.625 | 0.0 | 99.55 Neigh | 0.015983 | 0.015983 | 0.015983 | 0.0 | 0.17 Comm | 0.011361 | 0.011361 | 0.011361 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01609 | | | 0.17 Nlocal: 3440.00 ave 3440 max 3440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7280.00 ave 7280 max 7280 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: 196460.0 ave 196460 max 196460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196460 Ave neighs/atom = 57.110465 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 : 130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.628 | 5.628 | 5.628 Mbytes Step Temp E_pair E_mol TotEng Press Volume 130 0 -14500.064 0 -14500.064 23186.809 39770.473 137 0 -14502.709 0 -14502.709 -850.30809 40073.396 Loop time of 0.41871 on 1 procs for 7 steps with 3440 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 = -14500.0643216463 -14502.7081511341 -14502.7090620423 Force two-norm initial, final = 950.81079 16.808514 Force max component initial, final = 752.18142 14.146655 Final line search alpha, max atom move = 0.0020830409 0.029468062 Iterations, force evaluations = 7 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.416 | 0.416 | 0.416 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004479 | 0.0004479 | 0.0004479 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002266 | | | 0.54 Nlocal: 3440.00 ave 3440 max 3440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7343.00 ave 7343 max 7343 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: 201172.0 ave 201172 max 201172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 201172 Ave neighs/atom = 58.480233 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 16 38 4 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) = 5.385 | 5.385 | 5.385 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14502.709 0 -14502.709 -850.30809 Loop time of 2.20002e-06 on 1 procs for 0 steps with 3440 atoms 181.8% 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 | | 2.2e-06 | | |100.00 Nlocal: 3440.00 ave 3440 max 3440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7334.00 ave 7334 max 7334 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: 194524.0 ave 194524 max 194524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 194524 Ave neighs/atom = 56.547674 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) = 5.385 | 5.385 | 5.385 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 -14502.709 -14502.709 43.194852 105.59025 8.7861846 -850.30809 -850.30809 -347.17766 -1635.0374 -568.70918 2.19154 2070.6961 Loop time of 2.40002e-06 on 1 procs for 0 steps with 3440 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: 3440.00 ave 3440 max 3440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7334.00 ave 7334 max 7334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97262.0 ave 97262 max 97262 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 194524.0 ave 194524 max 194524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 194524 Ave neighs/atom = 56.547674 Neighbor list builds = 0 Dangerous builds = 0 3440 -14502.7090620423 eV 2.19154002635849 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:10