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 = 2.8602 2.8602 2.8602 Created orthogonal box = (0 -51.4864 0) to (36.4043 51.4864 4.04493) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9438 4.76699 4.04493 Created 650 atoms create_atoms CPU = 0.000607967 secs 650 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9438 4.76699 4.04493 Created 650 atoms create_atoms CPU = 0.000486851 secs 650 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 14 39 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, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Deleted 8 atoms, new total = 1292 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 14 39 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 5.778 | 5.778 | 5.778 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5443.8078 0 -5443.8078 11848.637 26 0 -5513.855 0 -5513.855 -2205.2036 Loop time of 1.67004 on 1 procs for 26 steps with 1292 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 = -5443.8077992 -5513.8495099 -5513.85499097 Force two-norm initial, final = 96.6137 0.28716 Force max component initial, final = 22.6771 0.0543808 Final line search alpha, max atom move = 1 0.0543808 Iterations, force evaluations = 26 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6673 | 1.6673 | 1.6673 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014551 | 0.0014551 | 0.0014551 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001282 | | | 0.08 Nlocal: 1292 ave 1292 max 1292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5148 ave 5148 max 5148 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: 74536 ave 74536 max 74536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74536 Ave neighs/atom = 57.6904 Neighbor list builds = 0 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 : 26 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.778 | 5.778 | 5.778 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26 0 -5513.855 0 -5513.855 -2205.2036 15163.04 28 0 -5513.8804 0 -5513.8804 16.764975 15143.501 Loop time of 0.182448 on 1 procs for 2 steps with 1292 atoms 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5513.85499097 -5513.87842516 -5513.88035481 Force two-norm initial, final = 40.6111 0.754075 Force max component initial, final = 38.8747 0.498052 Final line search alpha, max atom move = 0.000148329 7.38755e-05 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18187 | 0.18187 | 0.18187 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004528 | | | 0.25 Nlocal: 1292 ave 1292 max 1292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5149 ave 5149 max 5149 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: 74712 ave 74712 max 74712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74712 Ave neighs/atom = 57.8266 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 14 39 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 5.916 | 5.916 | 5.916 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5513.8804 0 -5513.8804 16.764975 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1292 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: 1292 ave 1292 max 1292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5149 ave 5149 max 5149 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: 74728 ave 74728 max 74728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74728 Ave neighs/atom = 57.839 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) = 5.916 | 5.916 | 5.916 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 -5513.8804 -5513.8804 36.404259 102.97276 4.0397245 16.764975 16.764975 -52.693574 154.04074 -51.052238 2.2665997 450.47352 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1292 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: 1292 ave 1292 max 1292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5149 ave 5149 max 5149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37364 ave 37364 max 37364 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 74728 ave 74728 max 74728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74728 Ave neighs/atom = 57.839 Neighbor list builds = 0 Dangerous builds = 0 1292 -5513.88035480685 eV 2.26659971553048 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02