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 = 3.59279 3.59279 3.59279 Created orthogonal box = (0 -43.5638 0) to (35.5668 43.5638 8.80049) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.08097 5.03758 5.867 Created 1183 atoms create_atoms CPU = 0.000551939 secs 1183 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.08097 5.03758 5.867 Created 1183 atoms create_atoms CPU = 0.000444174 secs 1183 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 = 6.98409 ghost atom cutoff = 6.98409 binsize = 3.49204, bins = 11 25 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 6.98409 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 46 atoms, new total = 2320 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 = 6.98409 ghost atom cutoff = 6.98409 binsize = 3.49204, bins = 11 25 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.98409 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) = 5.96 | 5.96 | 5.96 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8036.7817 0 -8036.7817 8709.8312 95 0 -8106.1534 0 -8106.1534 -7693.9699 Loop time of 2.86318 on 1 procs for 95 steps with 2320 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8036.78167233 -8106.14567902 -8106.15338262 Force two-norm initial, final = 79.6301 0.297399 Force max component initial, final = 15.5234 0.0555173 Final line search alpha, max atom move = 1 0.0555173 Iterations, force evaluations = 95 186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8304 | 2.8304 | 2.8304 | 0.0 | 98.85 Neigh | 0.015199 | 0.015199 | 0.015199 | 0.0 | 0.53 Comm | 0.0088251 | 0.0088251 | 0.0088251 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008764 | | | 0.31 Nlocal: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7337 ave 7337 max 7337 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: 305920 ave 305920 max 305920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305920 Ave neighs/atom = 131.862 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 : 95 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.961 | 5.961 | 5.961 Mbytes Step Temp E_pair E_mol TotEng Press Volume 95 0 -8106.1534 0 -8106.1534 -7693.9699 27271.397 99 0 -8106.4528 0 -8106.4528 -1349.5065 27140.196 Loop time of 0.116871 on 1 procs for 4 steps with 2320 atoms 102.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8106.15338262 -8106.4528267 -8106.45283594 Force two-norm initial, final = 175.093 0.427119 Force max component initial, final = 130.953 0.240249 Final line search alpha, max atom move = 0.00224801 0.000540082 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11532 | 0.11532 | 0.11532 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001238 | | | 1.06 Nlocal: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 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: 305566 ave 305566 max 305566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305566 Ave neighs/atom = 131.709 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 = 6.98409 ghost atom cutoff = 6.98409 binsize = 3.49204, bins = 11 25 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.98409 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) = 6.099 | 6.099 | 6.099 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8106.4528 0 -8106.4528 -1349.5065 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2320 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: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7521 ave 7521 max 7521 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: 305726 ave 305726 max 305726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305726 Ave neighs/atom = 131.778 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) = 6.099 | 6.099 | 6.099 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 -8106.4528 -8106.4528 35.485006 87.127629 8.7783361 -1349.5065 -1349.5065 14.150094 -4059.9764 -2.6932009 2.3022797 1427.6489 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2320 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: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7521 ave 7521 max 7521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 152863 ave 152863 max 152863 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 305726 ave 305726 max 305726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305726 Ave neighs/atom = 131.778 Neighbor list builds = 0 Dangerous builds = 0 2320 -8106.45283594474 eV 2.30227973583351 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03