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 = 3.39012 3.39012 3.39012 Created orthogonal box = (0 -49.3642 0) to (24.6804 49.3642 3.39012) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.19102 4.19102 3.39012 Created 213 atoms create_atoms CPU = 0.00018096 secs 213 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.19102 4.19102 3.39012 Created 213 atoms create_atoms CPU = 6.10352e-05 secs 213 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 3 10 1 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 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 420 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 3 10 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 11.33 | 11.33 | 11.33 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13008.331 0 -13008.331 1546907.6 140 0 -14947.47 0 -14947.47 -123207.31 Loop time of 1.30776 on 1 procs for 140 steps with 420 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13008.3308089 -14947.4558864 -14947.4703735 Force two-norm initial, final = 6723.35 2.14952 Force max component initial, final = 3157.59 0.686378 Final line search alpha, max atom move = 0.0678889 0.0465974 Iterations, force evaluations = 140 269 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2241 | 1.2241 | 1.2241 | 0.0 | 93.60 Neigh | 0.044099 | 0.044099 | 0.044099 | 0.0 | 3.37 Comm | 0.033203 | 0.033203 | 0.033203 | 0.0 | 2.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006335 | | | 0.48 Nlocal: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20963 ave 20963 max 20963 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: 774022 ave 774022 max 774022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774022 Ave neighs/atom = 1842.91 Neighbor list builds = 3 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 : 140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.34 | 11.34 | 11.34 Mbytes Step Temp E_pair E_mol TotEng Press Volume 140 0 -14947.47 0 -14947.47 -123207.31 8260.5624 418 0 -15229.915 0 -15229.915 448240.67 7977.2811 Loop time of 1.65498 on 1 procs for 278 steps with 420 atoms 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14947.4703735 -15229.9059113 -15229.9154972 Force two-norm initial, final = 3548.22 34.1284 Force max component initial, final = 3477.27 22.5265 Final line search alpha, max atom move = 2.84435e-05 0.000640733 Iterations, force evaluations = 278 336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5065 | 1.5065 | 1.5065 | 0.0 | 91.03 Neigh | 0.015429 | 0.015429 | 0.015429 | 0.0 | 0.93 Comm | 0.037012 | 0.037012 | 0.037012 | 0.0 | 2.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.09601 | | | 5.80 Nlocal: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20531 ave 20531 max 20531 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: 797020 ave 797020 max 797020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 797020 Ave neighs/atom = 1897.67 Neighbor list builds = 1 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 3 10 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 11.24 | 11.24 | 11.24 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15229.915 0 -15229.915 448240.67 Loop time of 9.53674e-07 on 1 procs for 0 steps with 420 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: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21796 ave 21796 max 21796 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: 800752 ave 800752 max 800752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800752 Ave neighs/atom = 1906.55 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) = 11.24 | 11.24 | 11.24 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 -15229.915 -15229.915 26.135606 98.728468 3.091576 448240.67 448240.67 -4791.0286 1348369.6 1143.393 2.7896588 1893.004 Loop time of 1.90735e-06 on 1 procs for 0 steps with 420 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 | | 1.907e-06 | | |100.00 Nlocal: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21796 ave 21796 max 21796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 400376 ave 400376 max 400376 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800752 ave 800752 max 800752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800752 Ave neighs/atom = 1906.55 Neighbor list builds = 0 Dangerous builds = 0 420 -15229.915497243 eV 2.78965880946091 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03