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 = 3.65836 3.65836 3.65836 Created orthogonal box = (0 -36.9513 0) to (26.126 36.9513 5.17371) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.61046 5.79571 5.17371 Created 410 atoms create_atoms CPU = 0.000351191 secs 410 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.61046 5.79571 5.17371 Created 410 atoms create_atoms CPU = 0.000212193 secs 410 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 21 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 14 atoms, new total = 806 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 21 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.954 | 4.954 | 4.954 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3187.5085 0 -3187.5085 2871.6755 503 0 -3247.1872 0 -3247.1872 -66925.286 Loop time of 2.63248 on 1 procs for 503 steps with 806 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3187.50848872 -3247.18400184 -3247.18720966 Force two-norm initial, final = 28.9376 0.169125 Force max component initial, final = 11.5758 0.0175415 Final line search alpha, max atom move = 1 0.0175415 Iterations, force evaluations = 503 959 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5586 | 2.5586 | 2.5586 | 0.0 | 97.19 Neigh | 0.020384 | 0.020384 | 0.020384 | 0.0 | 0.77 Comm | 0.032489 | 0.032489 | 0.032489 | 0.0 | 1.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02104 | | | 0.80 Nlocal: 806 ave 806 max 806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4902 ave 4902 max 4902 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: 108152 ave 108152 max 108152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108152 Ave neighs/atom = 134.184 Neighbor list builds = 7 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 : 503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.955 | 4.955 | 4.955 Mbytes Step Temp E_pair E_mol TotEng Press Volume 503 0 -3247.1872 0 -3247.1872 -66925.286 9989.2802 537 0 -3258.0865 0 -3258.0865 -10567.028 9558.9732 Loop time of 0.10272 on 1 procs for 34 steps with 806 atoms 97.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3247.18720966 -3258.08590365 -3258.08653237 Force two-norm initial, final = 587.514 3.26473 Force max component initial, final = 479.674 1.96377 Final line search alpha, max atom move = 0.000338081 0.000663916 Iterations, force evaluations = 34 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.097636 | 0.097636 | 0.097636 | 0.0 | 95.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010564 | 0.0010564 | 0.0010564 | 0.0 | 1.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004028 | | | 3.92 Nlocal: 806 ave 806 max 806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4915 ave 4915 max 4915 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: 108208 ave 108208 max 108208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108208 Ave neighs/atom = 134.253 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 21 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.093 | 5.093 | 5.093 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3258.0865 0 -3258.0865 -10567.028 Loop time of 9.53674e-07 on 1 procs for 0 steps with 806 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: 806 ave 806 max 806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5044 ave 5044 max 5044 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: 112800 ave 112800 max 112800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112800 Ave neighs/atom = 139.95 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) = 5.093 | 5.093 | 5.093 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 -3258.0865 -3258.0865 25.85095 73.902664 5.0035086 -10567.028 -10567.028 -175.94657 -31206.817 -318.31962 2.3113816 2348.5719 Loop time of 2.14577e-06 on 1 procs for 0 steps with 806 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 | | 2.146e-06 | | |100.00 Nlocal: 806 ave 806 max 806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5044 ave 5044 max 5044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56400 ave 56400 max 56400 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 112800 ave 112800 max 112800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112800 Ave neighs/atom = 139.95 Neighbor list builds = 0 Dangerous builds = 0 806 -3258.08653236957 eV 2.31138160675066 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02