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 = 3.6133156 3.6133156 3.6133156 Created orthogonal box = (0.0000000 -47.391804 0.0000000) to (33.508511 47.391804 5.1100000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2341415 6.0612802 5.1100000 Created 691 atoms create_atoms CPU = 0.001 seconds 691 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2341415 6.0612802 5.1100000 Created 691 atoms create_atoms CPU = 0.001 seconds 691 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 = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 12 34 2 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 5.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 11 atoms, new total = 1371 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 = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 12 34 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.660 | 4.660 | 4.660 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4778.6124 0 -4778.6124 14847.816 36 0 -4834.8954 0 -4834.8954 2103.9786 Loop time of 0.66586 on 1 procs for 36 steps with 1371 atoms 97.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4778.6124024089 -4834.89083453454 -4834.89539514461 Force two-norm initial, final = 71.935900 0.22034497 Force max component initial, final = 16.641679 0.079114349 Final line search alpha, max atom move = 1.0000000 0.079114349 Iterations, force evaluations = 36 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65886 | 0.65886 | 0.65886 | 0.0 | 98.95 Neigh | 0.0031341 | 0.0031341 | 0.0031341 | 0.0 | 0.47 Comm | 0.0017854 | 0.0017854 | 0.0017854 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002081 | | | 0.31 Nlocal: 1371.00 ave 1371 max 1371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836.00 ave 4836 max 4836 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: 80032.0 ave 80032 max 80032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80032 Ave neighs/atom = 58.374909 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 : 36 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.660 | 4.660 | 4.660 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36 0 -4834.8954 0 -4834.8954 2103.9786 16229.654 38 0 -4834.9068 0 -4834.9068 453.31223 16248.622 Loop time of 0.0511883 on 1 procs for 2 steps with 1371 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 = -4834.89539514461 -4834.90679084545 -4834.90679935975 Force two-norm initial, final = 27.707248 0.43578248 Force max component initial, final = 20.247617 0.31335719 Final line search alpha, max atom move = 0.010066871 0.0031545265 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050544 | 0.050544 | 0.050544 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005141 | | | 1.00 Nlocal: 1371.00 ave 1371 max 1371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836.00 ave 4836 max 4836 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: 81446.0 ave 81446 max 81446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81446 Ave neighs/atom = 59.406273 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 = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 12 34 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 4.798 | 4.798 | 4.798 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4834.9068 0 -4834.9068 453.31223 Loop time of 1.8999e-06 on 1 procs for 0 steps with 1371 atoms 157.9% 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 | | 1.9e-06 | | |100.00 Nlocal: 1371.00 ave 1371 max 1371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836.00 ave 4836 max 4836 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: 80654.0 ave 80654 max 80654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80654 Ave neighs/atom = 58.828592 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) = 4.798 | 4.798 | 4.798 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 -4834.9068 -4834.9068 33.527946 94.783607 5.1130065 453.31223 453.31223 20.308225 1370.5449 -30.916401 2.3438216 979.96513 Loop time of 2.40002e-06 on 1 procs for 0 steps with 1371 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 | | 2.4e-06 | | |100.00 Nlocal: 1371.00 ave 1371 max 1371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836.00 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40327.0 ave 40327 max 40327 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 80654.0 ave 80654 max 80654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80654 Ave neighs/atom = 58.828592 Neighbor list builds = 0 Dangerous builds = 0 1371 -4834.90679935975 eV 2.34382161236749 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00