LAMMPS (19 Mar 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 = 2.81696 2.81696 2.81696 Created orthogonal box = (0 -36.9468 0) to (26.1234 36.9468 3.98378) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.86016 4.7254 3.98378 Created 345 atoms create_atoms CPU = 0.000476122 secs 345 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.86016 4.7254 3.98378 Created 345 atoms create_atoms CPU = 0.00030303 secs 345 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 19 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 11 atoms, new total = 679 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) 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 19 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) = 4.949 | 4.949 | 4.949 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2580.1731 0 -2580.1731 37933.438 489 0 -2722.989 0 -2722.989 107386.81 Loop time of 3.03017 on 1 procs for 489 steps with 679 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 = -2580.17312499 -2722.98636873 -2722.98897931 Force two-norm initial, final = 253.047 0.202698 Force max component initial, final = 81.2621 0.0444897 Final line search alpha, max atom move = 0.872527 0.0388184 Iterations, force evaluations = 489 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9431 | 2.9431 | 2.9431 | 0.0 | 97.13 Neigh | 0.030394 | 0.030394 | 0.030394 | 0.0 | 1.00 Comm | 0.04056 | 0.04056 | 0.04056 | 0.0 | 1.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01607 | | | 0.53 Nlocal: 679 ave 679 max 679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6460 ave 6460 max 6460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123810 ave 123810 max 123810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123810 Ave neighs/atom = 182.342 Neighbor list builds = 9 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Setting up cg style minimization ... Unit style : metal Current step : 489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.949 | 4.949 | 4.949 Mbytes Step Temp E_pair E_mol TotEng Press Volume 489 0 -2722.989 0 -2722.989 107386.81 7690.0918 549 0 -2736.4255 0 -2736.4255 11517.664 8045.77 Loop time of 0.265956 on 1 procs for 60 steps with 679 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 = -2722.98897931 -2736.42420036 -2736.42546021 Force two-norm initial, final = 705.85 6.94321 Force max component initial, final = 534.963 4.80956 Final line search alpha, max atom move = 0.000171154 0.000823175 Iterations, force evaluations = 60 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25409 | 0.25409 | 0.25409 | 0.0 | 95.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0028427 | 0.0028427 | 0.0028427 | 0.0 | 1.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009023 | | | 3.39 Nlocal: 679 ave 679 max 679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6504 ave 6504 max 6504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124380 ave 124380 max 124380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124380 Ave neighs/atom = 183.181 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 19 2 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) = 5.065 | 5.065 | 5.065 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2736.4255 0 -2736.4255 11517.664 Loop time of 9.53674e-07 on 1 procs for 0 steps with 679 atoms 419.4% 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 | | 9.537e-07 | | |100.00 Nlocal: 679 ave 679 max 679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5284 ave 5284 max 5284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118882 ave 118882 max 118882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118882 Ave neighs/atom = 175.084 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) = 5.065 | 5.065 | 5.065 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 -2736.4255 -2736.4255 26.312575 73.893685 4.1380615 11517.664 11517.664 939.3318 34608.495 -994.83333 2.2380953 1686.048 Loop time of 9.53674e-07 on 1 procs for 0 steps with 679 atoms 314.6% 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 | | 9.537e-07 | | |100.00 Nlocal: 679 ave 679 max 679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5284 ave 5284 max 5284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59441 ave 59441 max 59441 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118882 ave 118882 max 118882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118882 Ave neighs/atom = 175.084 Neighbor list builds = 0 Dangerous builds = 0 679 -2736.42546021467 eV 2.23809532603897 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03