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 = 3.58787 3.58787 3.58787 Created orthogonal box = (0 -43.356 0) to (53.0957 43.356 8.78845) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.09136 5.34482 5.85897 Created 1757 atoms create_atoms CPU = 0.00047183 secs 1757 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.09136 5.34482 5.85897 Created 1757 atoms create_atoms CPU = 0.000363827 secs 1757 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 = 8.23106 ghost atom cutoff = 8.23106 binsize = 4.11553, 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 8.23106 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 58 atoms, new total = 3456 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 = 8.23106 ghost atom cutoff = 8.23106 binsize = 4.11553, bins = 13 22 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.23106 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) = 7.506 | 7.506 | 7.506 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12071.929 0 -12071.929 1144.6659 63 0 -12129.802 0 -12129.802 -12806.793 Loop time of 5.03186 on 1 procs for 63 steps with 3456 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 = -12071.9288866 -12129.7919521 -12129.8021435 Force two-norm initial, final = 51.108 0.346628 Force max component initial, final = 8.13314 0.10609 Final line search alpha, max atom move = 1 0.10609 Iterations, force evaluations = 63 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9936 | 4.9936 | 4.9936 | 0.0 | 99.24 Neigh | 0.020515 | 0.020515 | 0.020515 | 0.0 | 0.41 Comm | 0.0091381 | 0.0091381 | 0.0091381 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008583 | | | 0.17 Nlocal: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12216 ave 12216 max 12216 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: 685580 ave 685580 max 685580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 685580 Ave neighs/atom = 198.374 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 : 63 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.506 | 7.506 | 7.506 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63 0 -12129.802 0 -12129.802 -12806.793 40462.315 70 0 -12131.367 0 -12131.367 -726.06365 40110.475 Loop time of 0.449158 on 1 procs for 7 steps with 3456 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12129.8021435 -12131.3635043 -12131.3674051 Force two-norm initial, final = 483.989 0.569753 Force max component initial, final = 384.054 0.151293 Final line search alpha, max atom move = 4.91935e-05 7.44263e-06 Iterations, force evaluations = 7 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44538 | 0.44538 | 0.44538 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003056 | | | 0.68 Nlocal: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12200 ave 12200 max 12200 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: 685800 ave 685800 max 685800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 685800 Ave neighs/atom = 198.438 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 = 8.23106 ghost atom cutoff = 8.23106 binsize = 4.11553, bins = 13 22 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.23106 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) = 8.025 | 8.025 | 8.025 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12131.367 0 -12131.367 -726.06365 Loop time of 2.14577e-06 on 1 procs for 0 steps with 3456 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 | | 2.146e-06 | | |100.00 Nlocal: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12220 ave 12220 max 12220 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: 686970 ave 686970 max 686970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 686970 Ave neighs/atom = 198.776 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) = 8.025 | 8.025 | 8.025 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 -12131.367 -12131.367 52.776668 86.712011 8.7646904 -726.06365 -726.06365 -0.31819157 -2175.0218 -2.8509182 2.2805172 1788.1377 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3456 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: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12220 ave 12220 max 12220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 343485 ave 343485 max 343485 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 686970 ave 686970 max 686970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 686970 Ave neighs/atom = 198.776 Neighbor list builds = 0 Dangerous builds = 0 3456 -12131.3674051332 eV 2.28051720513068 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05