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 = 3.31169 3.31169 3.31169 Created orthogonal box = (0 -35.8247 0) to (11.9405 35.8247 3.31169) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.59248 4.59248 3.31169 Created 158 atoms create_atoms CPU = 0.000109196 secs 158 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.59248 4.59248 3.31169 Created 158 atoms create_atoms CPU = 6.8903e-05 secs 158 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 4 20 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 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 304 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 4 20 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.469 | 4.469 | 4.469 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1165.4089 0 -1165.4089 7536.5773 141 0 -1179.7937 0 -1179.7937 94732.982 Loop time of 0.495979 on 1 procs for 141 steps with 304 atoms 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1165.4088923 -1179.79256915 -1179.79367142 Force two-norm initial, final = 23.5782 0.178939 Force max component initial, final = 7.0368 0.017085 Final line search alpha, max atom move = 1 0.017085 Iterations, force evaluations = 141 275 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48353 | 0.48353 | 0.48353 | 0.0 | 97.49 Neigh | 0.0014701 | 0.0014701 | 0.0014701 | 0.0 | 0.30 Comm | 0.0077136 | 0.0077136 | 0.0077136 | 0.0 | 1.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003267 | | | 0.66 Nlocal: 304 ave 304 max 304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4202 ave 4202 max 4202 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: 58336 ave 58336 max 58336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58336 Ave neighs/atom = 191.895 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 : 141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.47 | 4.47 | 4.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 141 0 -1179.7937 0 -1179.7937 94732.982 2833.2367 1131 0 -1226.889 0 -1226.889 21427.182 3372.7913 Loop time of 1.73339 on 1 procs for 990 steps with 304 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1179.79367142 -1226.88797309 -1226.88903782 Force two-norm initial, final = 209.596 2.34698 Force max component initial, final = 168.283 1.35374 Final line search alpha, max atom move = 0.000406157 0.00054983 Iterations, force evaluations = 990 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.627 | 1.627 | 1.627 | 0.0 | 93.86 Neigh | 0.0014212 | 0.0014212 | 0.0014212 | 0.0 | 0.08 Comm | 0.025799 | 0.025799 | 0.025799 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.07914 | | | 4.57 Nlocal: 304 ave 304 max 304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3831 ave 3831 max 3831 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: 49008 ave 49008 max 49008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49008 Ave neighs/atom = 161.211 Neighbor list builds = 1 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 4 20 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.593 | 4.593 | 4.593 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1226.889 0 -1226.889 21427.182 Loop time of 0 on 1 procs for 0 steps with 304 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 | | 0 | | | 0.00 Nlocal: 304 ave 304 max 304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3831 ave 3831 max 3831 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: 49044 ave 49044 max 49044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49044 Ave neighs/atom = 161.329 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) = 4.593 | 4.593 | 4.593 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 -1226.889 -1226.889 11.832016 71.649381 3.9784901 21427.182 21427.182 -637.22492 65462.014 -543.244 2.2818613 1009.3188 Loop time of 9.53674e-07 on 1 procs for 0 steps with 304 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: 304 ave 304 max 304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3831 ave 3831 max 3831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24522 ave 24522 max 24522 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 49044 ave 49044 max 49044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49044 Ave neighs/atom = 161.329 Neighbor list builds = 0 Dangerous builds = 0 304 -1226.88903782479 eV 2.28186134944135 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02