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 = 3.6584 3.6584 3.6584 Created orthogonal box = (0 -44.8098 0) to (5.17377 44.8098 6.33654) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.17377 5.97415 6.33654 Created 122 atoms create_atoms CPU = 0.000178099 secs 122 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.17377 5.97415 6.33654 Created 122 atoms create_atoms CPU = 8.2016e-05 secs 122 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 = 2 25 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 4 atoms, new total = 240 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 = 2 25 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) = 4.5 | 4.5 | 4.5 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -922.52263 0 -922.52263 14916.837 109 0 -935.69927 0 -935.69927 -1736.202 Loop time of 0.143283 on 1 procs for 109 steps with 240 atoms 97.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -922.522630477 -935.698426101 -935.699265204 Force two-norm initial, final = 18.2975 0.10775 Force max component initial, final = 4.7535 0.0208279 Final line search alpha, max atom move = 1 0.0208279 Iterations, force evaluations = 109 213 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13615 | 0.13615 | 0.13615 | 0.0 | 95.02 Neigh | 0.001827 | 0.001827 | 0.001827 | 0.0 | 1.28 Comm | 0.0039558 | 0.0039558 | 0.0039558 | 0.0 | 2.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001346 | | | 0.94 Nlocal: 240 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3456 ave 3456 max 3456 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: 33632 ave 33632 max 33632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33632 Ave neighs/atom = 140.133 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 : 109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.5 | 4.5 | 4.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 109 0 -935.69927 0 -935.69927 -1736.202 2938.069 120 0 -935.79539 0 -935.79539 -9396.6545 2972.6543 Loop time of 0.00810909 on 1 procs for 11 steps with 240 atoms 123.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -935.699265204 -935.794528738 -935.79538516 Force two-norm initial, final = 21.1772 0.287387 Force max component initial, final = 16.5149 0.1887 Final line search alpha, max atom move = 0.000965933 0.000182271 Iterations, force evaluations = 11 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.007381 | 0.007381 | 0.007381 | 0.0 | 91.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 2.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005293 | | | 6.53 Nlocal: 240 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3456 ave 3456 max 3456 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: 33640 ave 33640 max 33640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33640 Ave neighs/atom = 140.167 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 = 2 25 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) = 4.638 | 4.638 | 4.638 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -935.79539 0 -935.79539 -9396.6545 Loop time of 9.53674e-07 on 1 procs for 0 steps with 240 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: 240 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3456 ave 3456 max 3456 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: 33600 ave 33600 max 33600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33600 Ave neighs/atom = 140 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) = 4.638 | 4.638 | 4.638 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 -935.79539 -935.79539 5.2306771 89.619568 6.341378 -9396.6545 -9396.6545 102.82245 -28216.56 -76.225391 2.4157339 9.8733573 Loop time of 9.53674e-07 on 1 procs for 0 steps with 240 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: 240 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16800 ave 16800 max 16800 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 33600 ave 33600 max 33600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33600 Ave neighs/atom = 140 Neighbor list builds = 0 Dangerous builds = 0 240 -935.79538515971 eV 2.41573388320091 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00