LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.65344 2.65344 2.65344 Created orthogonal box = (0 -28.3337 0) to (16.3569 28.3337 4.5959) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.30445 3.97628 4.5959 Created 230 atoms create_atoms CPU = 0.000222921 secs 230 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.30445 3.97628 4.5959 Created 230 atoms create_atoms CPU = 0.000115871 secs 230 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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 5 16 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 7.5466 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 454 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 5 16 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 4.501 | 4.501 | 4.501 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3588.9275 0 -3588.9275 161455.16 75 0 -3768.7989 0 -3768.7989 43368.431 Loop time of 1.5083 on 1 procs for 75 steps with 454 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3588.92747582 -3768.79520725 -3768.79887614 Force two-norm initial, final = 363.493 0.434504 Force max component initial, final = 124.69 0.0631883 Final line search alpha, max atom move = 0.490381 0.0309864 Iterations, force evaluations = 75 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4983 | 1.4983 | 1.4983 | 0.0 | 99.33 Neigh | 0.0040228 | 0.0040228 | 0.0040228 | 0.0 | 0.27 Comm | 0.0039821 | 0.0039821 | 0.0039821 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002033 | | | 0.13 Nlocal: 454 ave 454 max 454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4305 ave 4305 max 4305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 81112 ave 81112 max 81112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81112 Ave neighs/atom = 178.661 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75 0 -3768.7989 0 -3768.7989 43368.431 4259.954 80 0 -3769.0824 0 -3769.0824 15110.079 4277.6899 Loop time of 0.074053 on 1 procs for 5 steps with 454 atoms 108.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3768.79887614 -3769.08161333 -3769.08242023 Force two-norm initial, final = 150.998 0.523601 Force max component initial, final = 144.479 0.0782227 Final line search alpha, max atom move = 0.000131189 1.02619e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.07337 | 0.07337 | 0.07337 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000499 | | | 0.67 Nlocal: 454 ave 454 max 454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4322 ave 4322 max 4322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 81228 ave 81228 max 81228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81228 Ave neighs/atom = 178.916 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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 5 16 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 4.638 | 4.638 | 4.638 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3769.0824 0 -3769.0824 15110.079 Loop time of 9.53674e-07 on 1 procs for 0 steps with 454 atoms 0.0% 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 | | 9.537e-07 | | |100.00 Nlocal: 454 ave 454 max 454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4308 ave 4308 max 4308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 81016 ave 81016 max 81016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81016 Ave neighs/atom = 178.449 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) = 4.638 | 4.638 | 4.638 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 -3769.0824 -3769.0824 16.361767 56.667348 4.6136665 15110.079 15110.079 2.668259 45341.047 -13.478485 2.1879314 322.1237 Loop time of 9.53674e-07 on 1 procs for 0 steps with 454 atoms 0.0% 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 | | 9.537e-07 | | |100.00 Nlocal: 454 ave 454 max 454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4308 ave 4308 max 4308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40508 ave 40508 max 40508 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 81016 ave 81016 max 81016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81016 Ave neighs/atom = 178.449 Neighbor list builds = 0 Dangerous builds = 0 454 -3769.08242023213 eV 2.18793136115336 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01