LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.05018 4.05018 4.05018 Created orthogonal box = (0 -48.7747 0) to (48.7706 48.7747 4.05018) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.37254 4.37254 4.05018 Created 582 atoms create_atoms CPU = 0.00029707 secs 582 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.37254 4.37254 4.05018 Created 582 atoms create_atoms CPU = 0.000128984 secs 582 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 = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 12 24 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 8.40393 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 22 atoms, new total = 1142 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 = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 12 24 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.40393 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) = 5.044 | 5.044 | 5.044 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4071.7964 0 -4071.7964 -2152.4197 195 0 -4082.0272 0 -4082.0272 -4371.1422 Loop time of 1.64144 on 1 procs for 195 steps with 1142 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -4071.79644988 -4082.0271577 -4082.0271577 Force two-norm initial, final = 9.44674 0.00488229 Force max component initial, final = 2.77021 0.00075866 Final line search alpha, max atom move = 0.000488281 3.70439e-07 Iterations, force evaluations = 195 398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6028 | 1.6028 | 1.6028 | 0.0 | 97.65 Neigh | 0.0091031 | 0.0091031 | 0.0091031 | 0.0 | 0.55 Comm | 0.018804 | 0.018804 | 0.018804 | 0.0 | 1.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01073 | | | 0.65 Nlocal: 1142 ave 1142 max 1142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7907 ave 7907 max 7907 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: 159960 ave 159960 max 159960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159960 Ave neighs/atom = 140.07 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 : 195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.045 | 5.045 | 5.045 Mbytes Step Temp E_pair E_mol TotEng Press Volume 195 0 -4082.0272 0 -4082.0272 -4371.1422 19268.916 199 0 -4082.1067 0 -4082.1067 -1530.4923 19195.824 Loop time of 0.156934 on 1 procs for 4 steps with 1142 atoms 102.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -4082.0271577 -4082.10669291 -4082.10669291 Force two-norm initial, final = 53.7412 0.045499 Force max component initial, final = 39.2346 0.0079719 Final line search alpha, max atom move = 3.82814e-06 3.05176e-08 Iterations, force evaluations = 4 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1501 | 0.1501 | 0.1501 | 0.0 | 95.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016062 | 0.0016062 | 0.0016062 | 0.0 | 1.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005229 | | | 3.33 Nlocal: 1142 ave 1142 max 1142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7913 ave 7913 max 7913 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: 160012 ave 160012 max 160012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160012 Ave neighs/atom = 140.116 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 12 24 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.40393 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) = 5.183 | 5.183 | 5.183 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4082.1067 0 -4082.1067 -1530.4923 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1142 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: 1142 ave 1142 max 1142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7921 ave 7921 max 7921 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: 160196 ave 160196 max 160196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160196 Ave neighs/atom = 140.277 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.183 | 5.183 | 5.183 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 -4082.1067 -4082.1067 48.66793 97.549369 4.0433323 -1530.4923 -1530.4923 0.35552753 -4592.4967 0.66424851 2.6259989 252.66065 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1142 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: 1142 ave 1142 max 1142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7921 ave 7921 max 7921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 80098 ave 80098 max 80098 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 160196 ave 160196 max 160196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160196 Ave neighs/atom = 140.277 Neighbor list builds = 0 Dangerous builds = 0 1142 -4082.10560381803 eV 2.6259989120945 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01