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 = 3.48714 3.48714 3.48714 Created orthogonal box = (0 -54.9191 0) to (33.6288 54.9191 8.54172) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.424 5.31441 5.69448 Created 1492 atoms create_atoms CPU = 0.000731945 secs 1492 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.424 5.31441 5.69448 Created 1492 atoms create_atoms CPU = 0.000632048 secs 1492 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 = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, bins = 9 29 3 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 7.61876 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 2952 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 = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, bins = 9 29 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.61876 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) = 6.964 | 6.964 | 6.964 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13026.918 0 -13026.918 8184.2462 33 0 -13103.098 0 -13103.098 -6813.9219 Loop time of 1.62043 on 1 procs for 33 steps with 2952 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 = -13026.9181143 -13103.0869006 -13103.0984091 Force two-norm initial, final = 96.7095 0.421921 Force max component initial, final = 17.0824 0.0718853 Final line search alpha, max atom move = 1 0.0718853 Iterations, force evaluations = 33 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.598 | 1.598 | 1.598 | 0.0 | 98.61 Neigh | 0.015251 | 0.015251 | 0.015251 | 0.0 | 0.94 Comm | 0.0036471 | 0.0036471 | 0.0036471 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003579 | | | 0.22 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10434 ave 10434 max 10434 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: 515478 ave 515478 max 515478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515478 Ave neighs/atom = 174.62 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 : 33 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.964 | 6.964 | 6.964 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33 0 -13103.098 0 -13103.098 -6813.9219 31550.789 36 0 -13103.241 0 -13103.241 -2593.2403 31474.024 Loop time of 0.191707 on 1 procs for 3 steps with 2952 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 = -13103.0984091 -13103.2397414 -13103.2409129 Force two-norm initial, final = 147.439 0.451908 Force max component initial, final = 131.531 0.080823 Final line search alpha, max atom move = 9.95988e-05 8.04987e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1902 | 0.1902 | 0.1902 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00032449 | 0.00032449 | 0.00032449 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001185 | | | 0.62 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10437 ave 10437 max 10437 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: 516340 ave 516340 max 516340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516340 Ave neighs/atom = 174.912 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 = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, bins = 9 29 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.61876 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) = 7.102 | 7.102 | 7.102 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13103.241 0 -13103.241 -2593.2403 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2952 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: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10437 ave 10437 max 10437 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: 516480 ave 516480 max 516480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516480 Ave neighs/atom = 174.959 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) = 7.102 | 7.102 | 7.102 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 -13103.241 -13103.241 33.610231 109.83818 8.5256491 -2593.2403 -2593.2403 -2.6791331 -7776.9047 -0.13709059 2.2438523 867.41495 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2952 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: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10437 ave 10437 max 10437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 258240 ave 258240 max 258240 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516480 ave 516480 max 516480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516480 Ave neighs/atom = 174.959 Neighbor list builds = 0 Dangerous builds = 0 2952 -13103.2409129399 eV 2.2438523391619 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02