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 = 3.6150127 3.6150127 3.6150127 Created orthogonal box = (0.0000000 -47.414062 0.0000000) to (33.524248 47.414062 5.1123999) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2370695 6.0641269 5.1123999 Created 695 atoms create_atoms CPU = 0.001 seconds 695 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2370695 6.0641269 5.1123999 Created 695 atoms create_atoms CPU = 0.004 seconds 695 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 10 28 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 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 22 atoms, new total = 1368 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 10 28 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 5.071 | 5.071 | 5.071 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4772.0331 0 -4772.0331 9524.2995 51 0 -4823.3255 0 -4823.3255 -3253.5913 Loop time of 4.12104 on 1 procs for 51 steps with 1368 atoms 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4772.03311185227 -4823.32139400779 -4823.32553073468 Force two-norm initial, final = 47.100285 0.20535588 Force max component initial, final = 10.060689 0.038855111 Final line search alpha, max atom move = 1.0000000 0.038855111 Iterations, force evaluations = 51 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1108 | 4.1108 | 4.1108 | 0.0 | 99.75 Neigh | 0.0038215 | 0.0038215 | 0.0038215 | 0.0 | 0.09 Comm | 0.0036077 | 0.0036077 | 0.0036077 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002766 | | | 0.07 Nlocal: 1368.00 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6381.00 ave 6381 max 6381 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: 181020.0 ave 181020 max 181020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 181020 Ave neighs/atom = 132.32456 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 : 51 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.071 | 5.071 | 5.071 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51 0 -4823.3255 0 -4823.3255 -3253.5913 16252.532 53 0 -4823.3378 0 -4823.3378 -2021.2964 16238.221 Loop time of 0.302591 on 1 procs for 2 steps with 1368 atoms 66.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4823.32553073468 -4823.33591332193 -4823.33777379078 Force two-norm initial, final = 23.724402 0.20392798 Force max component initial, final = 23.124688 0.037206228 Final line search alpha, max atom move = 0.00014066984 5.2337942e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3018 | 0.3018 | 0.3018 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001988 | 0.0001988 | 0.0001988 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005906 | | | 0.20 Nlocal: 1368.00 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6381.00 ave 6381 max 6381 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: 181272.0 ave 181272 max 181272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 181272 Ave neighs/atom = 132.50877 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 10 28 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 5.209 | 5.209 | 5.209 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4823.3378 0 -4823.3378 -2021.2964 Loop time of 2.2e-06 on 1 procs for 0 steps with 1368 atoms 136.4% 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 | | 2.2e-06 | | |100.00 Nlocal: 1368.00 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6381.00 ave 6381 max 6381 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: 181272.0 ave 181272 max 181272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 181272 Ave neighs/atom = 132.50877 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) = 5.209 | 5.209 | 5.209 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 -4823.3378 -4823.3378 33.531927 94.828123 5.1067284 -2021.2964 -2021.2964 -0.38133171 -6064.5757 1.067687 2.3767877 987.5017 Loop time of 2.2e-06 on 1 procs for 0 steps with 1368 atoms 136.4% 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 | | 2.2e-06 | | |100.00 Nlocal: 1368.00 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6381.00 ave 6381 max 6381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90636.0 ave 90636 max 90636 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 181272.0 ave 181272 max 181272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 181272 Ave neighs/atom = 132.50877 Neighbor list builds = 0 Dangerous builds = 0 1368 -4823.33777379078 eV 2.37678765517989 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04