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 = 3.1465590 3.1465590 3.1465590 Created orthogonal box = (0.0000000 -53.771570 0.0000000) to (26.884212 53.771570 3.1465590) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.0510456 4.0510456 3.1465590 Created 293 atoms create_atoms CPU = 0.000 seconds 293 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.0510456 4.0510456 3.1465590 Created 293 atoms create_atoms CPU = 0.000 seconds 293 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 ghost atom cutoff = 8 binsize = 4, bins = 7 27 1 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 580 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 7 27 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.531 | 4.531 | 4.531 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3869.6651 0 -3869.6651 30129.081 25 0 -3931.4122 0 -3931.4122 -8542.4415 Loop time of 1.27875 on 1 procs for 25 steps with 580 atoms 79.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3869.66511334874 -3931.40959307749 -3931.41222912984 Force two-norm initial, final = 175.55392 0.36110757 Force max component initial, final = 81.951586 0.14332282 Final line search alpha, max atom move = 1.0000000 0.14332282 Iterations, force evaluations = 25 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2758 | 1.2758 | 1.2758 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018822 | 0.0018822 | 0.0018822 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00103 | | | 0.08 Nlocal: 580.000 ave 580 max 580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6303.00 ave 6303 max 6303 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: 78352.0 ave 78352 max 78352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 78352 Ave neighs/atom = 135.08966 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 : 25 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.531 | 4.531 | 4.531 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25 0 -3931.4122 0 -3931.4122 -8542.4415 9097.3706 28 0 -3931.498 0 -3931.498 -736.58903 9070.1008 Loop time of 0.170853 on 1 procs for 3 steps with 580 atoms 79.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3931.41222912984 -3931.4971818265 -3931.49802762802 Force two-norm initial, final = 75.803890 0.45105783 Force max component initial, final = 63.499366 0.18800594 Final line search alpha, max atom move = 0.00022651519 4.2586200e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16992 | 0.16992 | 0.16992 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006474 | | | 0.38 Nlocal: 580.000 ave 580 max 580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6315.00 ave 6315 max 6315 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: 78576.0 ave 78576 max 78576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 78576 Ave neighs/atom = 135.47586 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 ghost atom cutoff = 8 binsize = 4, bins = 7 27 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.669 | 4.669 | 4.669 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3931.498 0 -3931.498 -736.58903 Loop time of 2.2999e-06 on 1 procs for 0 steps with 580 atoms 130.4% 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 | | 2.3e-06 | | |100.00 Nlocal: 580.000 ave 580 max 580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6315.00 ave 6315 max 6315 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: 78588.0 ave 78588 max 78588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 78588 Ave neighs/atom = 135.49655 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) = 4.669 | 4.669 | 4.669 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 -3931.498 -3931.498 26.860796 107.54314 3.1398617 -736.58903 -736.58903 -7.4608421 -2205.5065 3.2002498 2.4319743 364.59569 Loop time of 2.40002e-06 on 1 procs for 0 steps with 580 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: 580.000 ave 580 max 580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6315.00 ave 6315 max 6315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39294.0 ave 39294 max 39294 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 78588.0 ave 78588 max 78588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 78588 Ave neighs/atom = 135.49655 Neighbor list builds = 0 Dangerous builds = 0 580 -3931.49802762802 eV 2.4319742807806 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01