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 = 2.57518 2.57518 2.57518 Created orthogonal box = (0 -30.4725 0) to (37.3179 30.4725 6.30788) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.26491 3.91757 4.20525 Created 1687 atoms create_atoms CPU = 0.020823 secs 1687 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.26491 3.91757 4.20525 Created 1687 atoms create_atoms CPU = 0.000660896 secs 1687 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 13 22 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 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 75 atoms, new total = 3299 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 13 22 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 7.439 | 7.439 | 7.439 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -616307.55 0 -616307.55 -5082969.4 225 0 -9.0966871e+09 0 -9.0966871e+09 -6.0608238e+10 Loop time of 407.394 on 1 procs for 225 steps with 3299 atoms 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -616307.545207 -9096687091.08 -9096687091.08 Force two-norm initial, final = 4045.82 9.11417e+08 Force max component initial, final = 372.962 2.62274e+08 Final line search alpha, max atom move = 1.25908e-24 3.30223e-16 Iterations, force evaluations = 225 344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 407.01 | 407.01 | 407.01 | 0.0 | 99.91 Neigh | 0.27225 | 0.27225 | 0.27225 | 0.0 | 0.07 Comm | 0.04829 | 0.04829 | 0.04829 | 0.0 | 0.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0623 | | | 0.02 Nlocal: 3299 ave 3299 max 3299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11513 ave 11513 max 11513 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: 629234 ave 629234 max 629234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 629234 Ave neighs/atom = 190.735 Neighbor list builds = 15 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 : 225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.439 | 7.439 | 7.439 Mbytes Step Temp E_pair E_mol TotEng Press Volume 225 0 -9.0966871e+09 0 -9.0966871e+09 -6.0608238e+10 14346.298 273 0 -9.1971772e+09 0 -9.1971772e+09 1.440508e+10 13780.454 Loop time of 99.7155 on 1 procs for 48 steps with 3299 atoms 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9096687091.08 -9197177216.01 -9197177216.03 Force two-norm initial, final = 1.71576e+09 7.25469e+08 Force max component initial, final = 1.11668e+09 3.07654e+08 Final line search alpha, max atom move = 4.89871e-20 1.50711e-11 Iterations, force evaluations = 48 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.627 | 99.627 | 99.627 | 0.0 | 99.91 Neigh | 0.016964 | 0.016964 | 0.016964 | 0.0 | 0.02 Comm | 0.0060909 | 0.0060909 | 0.0060909 | 0.0 | 0.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.06501 | | | 0.07 Nlocal: 3299 ave 3299 max 3299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11581 ave 11581 max 11581 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: 641116 ave 641116 max 641116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 641116 Ave neighs/atom = 194.336 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 13 22 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 7.573 | 7.573 | 7.573 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9.1971772e+09 0 -9.1971772e+09 1.440508e+10 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3299 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: 3299 ave 3299 max 3299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11250 ave 11250 max 11250 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: 649248 ave 649248 max 649248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 649248 Ave neighs/atom = 196.801 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) = 7.573 | 7.573 | 7.573 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 -9.1971772e+09 -9.1971772e+09 35.659189 60.945082 6.3409363 1.440508e+10 1.440508e+10 -1.6896966e+10 5.6130555e+10 3.9816524e+09 1.5318181e-13 1588.9441 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3299 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: 3299 ave 3299 max 3299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11250 ave 11250 max 11250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 324624 ave 324624 max 324624 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 649248 ave 649248 max 649248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 649248 Ave neighs/atom = 196.801 Neighbor list builds = 0 Dangerous builds = 0 3299 -9197177290.91807 eV 1.5318181232052e-13 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:08:32