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 = 3.5213918 3.5213918 3.5213918 Created orthogonal box = (0.0000000 -36.936190 0.0000000) to (45.233096 36.936190 8.6256130) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7569395 5.3720245 5.7504087 Created 1325 atoms create_atoms CPU = 0.001 seconds 1325 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7569395 5.3720245 5.7504087 Created 1325 atoms create_atoms CPU = 0.001 seconds 1325 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 16 25 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 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 59 atoms, new total = 2591 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 16 25 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 5.544 | 5.544 | 5.544 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11421.418 0 -11421.418 -3073.785 40 0 -11458.116 0 -11458.116 -19292.671 Loop time of 2.82377 on 1 procs for 40 steps with 2591 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11421.4179798466 -11458.1058206534 -11458.1156539391 Force two-norm initial, final = 32.844309 0.38222361 Force max component initial, final = 5.1406519 0.10409355 Final line search alpha, max atom move = 1.0000000 0.10409355 Iterations, force evaluations = 40 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.811 | 2.811 | 2.811 | 0.0 | 99.55 Neigh | 0.0060366 | 0.0060366 | 0.0060366 | 0.0 | 0.21 Comm | 0.0030318 | 0.0030318 | 0.0030318 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003721 | | | 0.13 Nlocal: 2591.00 ave 2591 max 2591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6619.00 ave 6619 max 6619 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: 200754.0 ave 200754 max 200754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 200754 Ave neighs/atom = 77.481281 Neighbor list builds = 1 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 : 40 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.544 | 5.544 | 5.544 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40 0 -11458.116 0 -11458.116 -19292.671 28822.283 45 0 -11459.146 0 -11459.146 -6163.0484 28612.528 Loop time of 0.27814 on 1 procs for 5 steps with 2591 atoms 98.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11458.1156539391 -11459.1401250647 -11459.1456963248 Force two-norm initial, final = 393.66685 7.5318177 Force max component initial, final = 309.00049 7.4753228 Final line search alpha, max atom move = 3.8041685e-05 0.00028437387 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27653 | 0.27653 | 0.27653 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002691 | 0.0002691 | 0.0002691 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001346 | | | 0.48 Nlocal: 2591.00 ave 2591 max 2591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6609.00 ave 6609 max 6609 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: 200740.0 ave 200740 max 200740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 200740 Ave neighs/atom = 77.475878 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 16 25 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 5.682 | 5.682 | 5.682 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11459.146 0 -11459.146 -6163.0484 Loop time of 1.80001e-06 on 1 procs for 0 steps with 2591 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: 2591.00 ave 2591 max 2591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6609.00 ave 6609 max 6609 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: 200858.0 ave 200858 max 200858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 200858 Ave neighs/atom = 77.521420 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) = 5.682 | 5.682 | 5.682 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 -11459.146 -11459.146 45.103212 73.87238 8.5874986 -6163.0484 -6163.0484 417.38345 -18864.085 -42.44368 2.2458998 1368.1167 Loop time of 2.20002e-06 on 1 procs for 0 steps with 2591 atoms 227.3% 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 | | 2.2e-06 | | |100.00 Nlocal: 2591.00 ave 2591 max 2591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6609.00 ave 6609 max 6609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 100429.0 ave 100429 max 100429 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 200858.0 ave 200858 max 200858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 200858 Ave neighs/atom = 77.521420 Neighbor list builds = 0 Dangerous builds = 0 2591 -11459.1456963248 eV 2.24589983403049 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03