LAMMPS (19 Mar 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 = 3.63909 3.63909 3.63909 Created orthogonal box = (0 -40.6899 0) to (19.9321 40.6899 8.91391) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.31523 4.88235 5.9426 Created 612 atoms create_atoms CPU = 0.000400066 secs 612 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.31523 4.88235 5.9426 Created 612 atoms create_atoms CPU = 0.000255108 secs 612 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 5 17 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 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 48 atoms, new total = 1176 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 5 17 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 5.938 | 5.938 | 5.938 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3817.577 0 -3817.577 -7170.5385 52 0 -3836.927 0 -3836.927 -20782.804 Loop time of 0.63355 on 1 procs for 52 steps with 1176 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 = -3817.57697405 -3836.92326453 -3836.9269738 Force two-norm initial, final = 8.01679 0.150707 Force max component initial, final = 1.35292 0.00879321 Final line search alpha, max atom move = 1 0.00879321 Iterations, force evaluations = 52 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61977 | 0.61977 | 0.61977 | 0.0 | 97.82 Neigh | 0.0067911 | 0.0067911 | 0.0067911 | 0.0 | 1.07 Comm | 0.004452 | 0.004452 | 0.004452 | 0.0 | 0.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002539 | | | 0.40 Nlocal: 1176 ave 1176 max 1176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7718 ave 7718 max 7718 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: 371352 ave 371352 max 371352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 371352 Ave neighs/atom = 315.776 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Setting up cg style minimization ... Unit style : metal Current step : 52 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.94 | 5.94 | 5.94 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52 0 -3836.927 0 -3836.927 -20782.804 14458.977 59 0 -3837.9261 0 -3837.9261 -3573.081 14292.451 Loop time of 0.0570691 on 1 procs for 7 steps with 1176 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 = -3836.9269738 -3837.92303769 -3837.92605207 Force two-norm initial, final = 244.384 5.28641 Force max component initial, final = 177.869 5.27838 Final line search alpha, max atom move = 9.03271e-05 0.000476781 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055673 | 0.055673 | 0.055673 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00032258 | 0.00032258 | 0.00032258 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001074 | | | 1.88 Nlocal: 1176 ave 1176 max 1176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7738 ave 7738 max 7738 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: 371568 ave 371568 max 371568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 371568 Ave neighs/atom = 315.959 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 5 17 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 6.079 | 6.079 | 6.079 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3837.9261 0 -3837.9261 -3573.081 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1176 atoms 209.7% 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 | | 9.537e-07 | | |100.00 Nlocal: 1176 ave 1176 max 1176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7836 ave 7836 max 7836 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: 371904 ave 371904 max 371904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 371904 Ave neighs/atom = 316.245 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) = 6.079 | 6.079 | 6.079 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 -3837.9261 -3837.9261 19.801706 81.379746 8.8692678 -3573.081 -3573.081 3.6544088 -11311.638 588.74069 2.2967166 662.72559 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1176 atoms 104.9% 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 | | 1.907e-06 | | |100.00 Nlocal: 1176 ave 1176 max 1176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7836 ave 7836 max 7836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 185952 ave 185952 max 185952 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 371904 ave 371904 max 371904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 371904 Ave neighs/atom = 316.245 Neighbor list builds = 0 Dangerous builds = 0 1176 -3837.92605206792 eV 2.29671663473086 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00