LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.8601955 2.8601955 2.8601955 Created orthogonal box = (0.0000000 -45.045263 0.0000000) to (27.582726 45.045263 7.0060194) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.4488268 4.3589422 4.6706796 Created 746 atoms create_atoms CPU = 0.001 seconds 746 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.4488268 4.3589422 4.6706796 Created 746 atoms create_atoms CPU = 0.000 seconds 746 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 = 11 34 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, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Deleted 14 atoms, new total = 1478 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) 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 = 11 34 3 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) = 5.382 | 5.382 | 5.382 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6169.8347 0 -6169.8347 16877.097 81 0 -6297.547 0 -6297.547 -6215.8082 Loop time of 5.91856 on 1 procs for 81 steps with 1478 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6169.83472346017 -6297.54133293693 -6297.54695800676 Force two-norm initial, final = 142.91110 0.29910419 Force max component initial, final = 24.646605 0.033157525 Final line search alpha, max atom move = 1.0000000 0.033157525 Iterations, force evaluations = 81 154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9101 | 5.9101 | 5.9101 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0043169 | 0.0043169 | 0.0043169 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004127 | | | 0.07 Nlocal: 1478.00 ave 1478 max 1478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4230.00 ave 4230 max 4230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 84724.0 ave 84724 max 84724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84724 Ave neighs/atom = 57.323410 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Setting up cg style minimization ... Unit style : metal Current step : 81 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.382 | 5.382 | 5.382 Mbytes Step Temp E_pair E_mol TotEng Press Volume 81 0 -6297.547 0 -6297.547 -6215.8082 17409.554 84 0 -6297.708 0 -6297.708 471.48539 17342.8 Loop time of 0.233364 on 1 procs for 3 steps with 1478 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 = -6297.54695800676 -6297.70750019137 -6297.70800042446 Force two-norm initial, final = 119.08782 1.7721428 Force max component initial, final = 89.003845 1.6843658 Final line search alpha, max atom move = 0.00018814999 0.00031691341 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23269 | 0.23269 | 0.23269 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001253 | 0.0001253 | 0.0001253 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005529 | | | 0.24 Nlocal: 1478.00 ave 1478 max 1478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4233.00 ave 4233 max 4233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 85228.0 ave 85228 max 85228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85228 Ave neighs/atom = 57.664411 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 = 11 34 3 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) = 5.520 | 5.520 | 5.520 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6297.708 0 -6297.708 471.48539 Loop time of 1.8e-06 on 1 procs for 0 steps with 1478 atoms 166.7% 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 | | 1.8e-06 | | |100.00 Nlocal: 1478.00 ave 1478 max 1478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4241.00 ave 4241 max 4241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 85236.0 ave 85236 max 85236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85236 Ave neighs/atom = 57.669824 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) = 5.520 | 5.520 | 5.520 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 -6297.708 -6297.708 27.522589 90.090526 6.9944053 471.48539 471.48539 30.821001 1228.2867 155.34848 2.2418889 900.49838 Loop time of 2e-06 on 1 procs for 0 steps with 1478 atoms 150.0% 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 | | 2e-06 | | |100.00 Nlocal: 1478.00 ave 1478 max 1478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4241.00 ave 4241 max 4241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42618.0 ave 42618 max 42618 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 85236.0 ave 85236 max 85236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85236 Ave neighs/atom = 57.669824 Neighbor list builds = 0 Dangerous builds = 0 1478 -6297.70800042446 eV 2.24188887622124 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06