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 = 2.65344 2.65344 2.65344 Created orthogonal box = (0 -28.5811 0) to (14.2892 28.5811 2.65344) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.44912 3.44912 2.65344 Created 117 atoms create_atoms CPU = 0.000169039 secs 117 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.44912 3.44912 2.65344 Created 117 atoms create_atoms CPU = 4.19617e-05 secs 117 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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 4 16 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 7.5466 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 228 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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 4 16 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 4.427 | 4.427 | 4.427 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1850.4059 0 -1850.4059 63393.142 69 0 -1891.8597 0 -1891.8597 -11115.554 Loop time of 0.829923 on 1 procs for 69 steps with 228 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 = -1850.40592132 -1891.85783629 -1891.85971691 Force two-norm initial, final = 91.8268 0.27747 Force max component initial, final = 43.8768 0.0405967 Final line search alpha, max atom move = 0.971698 0.0394477 Iterations, force evaluations = 69 133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82437 | 0.82437 | 0.82437 | 0.0 | 99.33 Neigh | 0.0011561 | 0.0011561 | 0.0011561 | 0.0 | 0.14 Comm | 0.0031543 | 0.0031543 | 0.0031543 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001241 | | | 0.15 Nlocal: 228 ave 228 max 228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3654 ave 3654 max 3654 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: 40256 ave 40256 max 40256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40256 Ave neighs/atom = 176.561 Neighbor list builds = 1 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 : 69 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.429 | 4.429 | 4.429 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69 0 -1891.8597 0 -1891.8597 -11115.554 2167.3433 74 0 -1891.9594 0 -1891.9594 15929.096 2158.6683 Loop time of 0.035712 on 1 procs for 5 steps with 228 atoms 112.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1891.85971691 -1891.95919059 -1891.95940459 Force two-norm initial, final = 60.3619 0.391621 Force max component initial, final = 51.8224 0.0924166 Final line search alpha, max atom move = 0.000329381 3.04403e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03519 | 0.03519 | 0.03519 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003712 | | | 1.04 Nlocal: 228 ave 228 max 228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3888 ave 3888 max 3888 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: 40274 ave 40274 max 40274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40274 Ave neighs/atom = 176.64 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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 4 16 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 4.567 | 4.567 | 4.567 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1891.9594 0 -1891.9594 15929.096 Loop time of 1.19209e-06 on 1 procs for 0 steps with 228 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 | | 1.192e-06 | | |100.00 Nlocal: 228 ave 228 max 228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3888 ave 3888 max 3888 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: 40330 ave 40330 max 40330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40330 Ave neighs/atom = 176.886 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) = 4.567 | 4.567 | 4.567 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 -1891.9594 -1891.9594 14.283276 57.162223 2.6439239 15929.096 15929.096 -18.019046 47765.266 40.041071 2.1235032 154.81566 Loop time of 9.53674e-07 on 1 procs for 0 steps with 228 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: 228 ave 228 max 228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3888 ave 3888 max 3888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20165 ave 20165 max 20165 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 40330 ave 40330 max 40330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40330 Ave neighs/atom = 176.886 Neighbor list builds = 0 Dangerous builds = 0 228 -1891.95940458804 eV 2.12350321993659 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00