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 -58.9936 0) to (29.495 58.9936 3.6584) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.08392 4.08392 3.6584 Created 522 atoms create_atoms CPU = 0.000255108 secs 522 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.08392 4.08392 3.6584 Created 522 atoms create_atoms CPU = 0.000118017 secs 522 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 7 28 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 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 18 atoms, new total = 1026 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 7 28 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 5.44 | 5.44 | 5.44 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3963.307 0 -3963.307 -2745.5617 110 0 -3985.5457 0 -3985.5457 -8990.1429 Loop time of 0.990658 on 1 procs for 110 steps with 1026 atoms 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3963.30703626 -3985.54211849 -3985.54569123 Force two-norm initial, final = 11.2272 0.185385 Force max component initial, final = 3.18929 0.0331457 Final line search alpha, max atom move = 1 0.0331457 Iterations, force evaluations = 110 199 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96934 | 0.96934 | 0.96934 | 0.0 | 97.85 Neigh | 0.0053918 | 0.0053918 | 0.0053918 | 0.0 | 0.54 Comm | 0.010977 | 0.010977 | 0.010977 | 0.0 | 1.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004951 | | | 0.50 Nlocal: 1026 ave 1026 max 1026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9167 ave 9167 max 9167 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: 206668 ave 206668 max 206668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206668 Ave neighs/atom = 201.431 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 : 110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.44 | 5.44 | 5.44 Mbytes Step Temp E_pair E_mol TotEng Press Volume 110 0 -3985.5457 0 -3985.5457 -8990.1429 12731.364 338 0 -4030.1331 0 -4030.1331 45408.897 11542.812 Loop time of 1.34851 on 1 procs for 228 steps with 1026 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3985.54569123 -4030.13136387 -4030.13309721 Force two-norm initial, final = 101.476 4.49935 Force max component initial, final = 93.8168 2.77971 Final line search alpha, max atom move = 0.000399242 0.00110978 Iterations, force evaluations = 228 247 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2703 | 1.2703 | 1.2703 | 0.0 | 94.20 Neigh | 0.026461 | 0.026461 | 0.026461 | 0.0 | 1.96 Comm | 0.013143 | 0.013143 | 0.013143 | 0.0 | 0.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03856 | | | 2.86 Nlocal: 1026 ave 1026 max 1026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9949 ave 9949 max 9949 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: 232924 ave 232924 max 232924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 232924 Ave neighs/atom = 227.021 Neighbor list builds = 5 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 6 28 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 5.583 | 5.583 | 5.583 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4030.1331 0 -4030.1331 45408.897 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1026 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 | | 1.192e-06 | | |100.00 Nlocal: 1026 ave 1026 max 1026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9963 ave 9963 max 9963 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: 233216 ave 233216 max 233216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 233216 Ave neighs/atom = 227.306 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) = 5.583 | 5.583 | 5.583 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 -4030.1331 -4030.1331 24.441662 117.98727 4.0026328 45408.897 45408.897 -206.49469 136011.05 422.13574 2.1814197 427.32733 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1026 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 | | 1.907e-06 | | |100.00 Nlocal: 1026 ave 1026 max 1026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9963 ave 9963 max 9963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 116608 ave 116608 max 116608 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 233216 ave 233216 max 233216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 233216 Ave neighs/atom = 227.306 Neighbor list builds = 0 Dangerous builds = 0 1026 -4030.13309721214 eV 2.18141968828523 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02