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 = 2.8601955 2.8601955 2.8601955 Created orthogonal box = (0.0000000 -37.075230 0.0000000) to (21.403743 37.075230 4.9540038) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.5865163 4.4133774 4.9540038 Created 338 atoms create_atoms CPU = 0.001 seconds 338 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.5865163 4.4133774 4.9540038 Created 339 atoms create_atoms CPU = 0.000 seconds 339 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 9 28 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, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Deleted 6 atoms, new total = 671 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 9 28 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 4.881 | 4.881 | 4.881 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2804.7882 0 -2804.7882 22771.821 33 0 -2855.6545 0 -2855.6545 2139.2547 Loop time of 1.37047 on 1 procs for 33 steps with 671 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2804.78822337725 -2855.65198061948 -2855.65453498673 Force two-norm initial, final = 65.046117 0.20465448 Force max component initial, final = 13.110440 0.043352978 Final line search alpha, max atom move = 1.0000000 0.043352978 Iterations, force evaluations = 33 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3679 | 1.3679 | 1.3679 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013653 | 0.0013653 | 0.0013653 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001197 | | | 0.09 Nlocal: 671.000 ave 671 max 671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2906.00 ave 2906 max 2906 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: 38552.0 ave 38552 max 38552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38552 Ave neighs/atom = 57.454545 Neighbor list builds = 0 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 : 33 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.881 | 4.881 | 4.881 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33 0 -2855.6545 0 -2855.6545 2139.2547 7862.4866 35 0 -2855.6612 0 -2855.6612 179.65972 7871.07 Loop time of 0.11072 on 1 procs for 2 steps with 671 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 = -2855.65453498673 -2855.66118779943 -2855.66122014444 Force two-norm initial, final = 16.700084 0.21473178 Force max component initial, final = 13.867720 0.043836093 Final line search alpha, max atom move = 0.0015133050 6.6337377e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1103 | 0.1103 | 0.1103 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 8.77e-05 | 8.77e-05 | 8.77e-05 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003274 | | | 0.30 Nlocal: 671.000 ave 671 max 671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2983.00 ave 2983 max 2983 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: 38772.0 ave 38772 max 38772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38772 Ave neighs/atom = 57.782414 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 9 28 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 5.019 | 5.019 | 5.019 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2855.6612 0 -2855.6612 179.65972 Loop time of 2.1e-06 on 1 procs for 0 steps with 671 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: 671.000 ave 671 max 671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2983.00 ave 2983 max 2983 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: 38772.0 ave 38772 max 38772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38772 Ave neighs/atom = 57.782414 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) = 5.019 | 5.019 | 5.019 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 -2855.6612 -2855.6612 21.411981 74.150461 4.9575039 179.65972 179.65972 6.9239583 540.74244 -8.6872515 2.2776959 499.18629 Loop time of 2.2e-06 on 1 procs for 0 steps with 671 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: 671.000 ave 671 max 671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2983.00 ave 2983 max 2983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19386.0 ave 19386 max 19386 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 38772.0 ave 38772 max 38772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38772 Ave neighs/atom = 57.782414 Neighbor list builds = 0 Dangerous builds = 0 671 -2855.66122014444 eV 2.27769592015781 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01