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 = 3.6110985 3.6110985 3.6110985 Created orthogonal box = (0.0000000 -37.877132 0.0000000) to (46.385400 37.877132 8.8453488) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9035964 5.5088758 5.8968992 Created 1322 atoms create_atoms CPU = 0.001 seconds 1322 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9035964 5.5088758 5.8968992 Created 1322 atoms create_atoms CPU = 0.001 seconds 1322 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 14 23 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 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 42 atoms, new total = 2602 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 14 23 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.987 | 5.987 | 5.987 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10922.406 0 -10922.406 -1302.0893 338 0 -11049.664 0 -11049.664 -21678.864 Loop time of 46.5405 on 1 procs for 338 steps with 2602 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10922.4055978205 -11049.6532713062 -11049.6640296195 Force two-norm initial, final = 45.862563 0.32074643 Force max component initial, final = 7.6397397 0.052853017 Final line search alpha, max atom move = 0.99059214 0.052355783 Iterations, force evaluations = 338 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.371 | 46.371 | 46.371 | 0.0 | 99.64 Neigh | 0.1065 | 0.1065 | 0.1065 | 0.0 | 0.23 Comm | 0.029472 | 0.029472 | 0.029472 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0337 | | | 0.07 Nlocal: 2602.00 ave 2602 max 2602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7518.00 ave 7518 max 7518 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: 298722.0 ave 298722 max 298722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 298722 Ave neighs/atom = 114.80477 Neighbor list builds = 11 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 : 338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.987 | 5.987 | 5.987 Mbytes Step Temp E_pair E_mol TotEng Press Volume 338 0 -11049.664 0 -11049.664 -21678.864 31081.599 349 0 -11052.358 0 -11052.358 -4165.0801 30758.383 Loop time of 0.853971 on 1 procs for 11 steps with 2602 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 = -11049.6640296194 -11052.356045446 -11052.3582949154 Force two-norm initial, final = 573.28814 2.5106509 Force max component initial, final = 517.67493 1.8160326 Final line search alpha, max atom move = 0.00011917602 0.00021642753 Iterations, force evaluations = 11 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85091 | 0.85091 | 0.85091 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005201 | 0.0005201 | 0.0005201 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002543 | | | 0.30 Nlocal: 2602.00 ave 2602 max 2602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7544.00 ave 7544 max 7544 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: 299464.0 ave 299464 max 299464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 299464 Ave neighs/atom = 115.08993 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 14 23 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 6.125 | 6.125 | 6.125 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11052.358 0 -11052.358 -4165.0801 Loop time of 2.20002e-06 on 1 procs for 0 steps with 2602 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: 2602.00 ave 2602 max 2602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7560.00 ave 7560 max 7560 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: 303770.0 ave 303770 max 303770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 303770 Ave neighs/atom = 116.74481 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) = 6.125 | 6.125 | 6.125 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 -11052.358 -11052.358 45.912935 75.754264 8.8434428 -4165.0801 -4165.0801 82.230787 -12672.046 94.575119 2.3461895 13846.567 Loop time of 2.60002e-06 on 1 procs for 0 steps with 2602 atoms 192.3% 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 | | 2.6e-06 | | |100.00 Nlocal: 2602.00 ave 2602 max 2602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7560.00 ave 7560 max 7560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 151885.0 ave 151885 max 151885 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 303770.0 ave 303770 max 303770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 303770 Ave neighs/atom = 116.74481 Neighbor list builds = 0 Dangerous builds = 0 2602 -11052.3582949154 eV 2.34618947945351 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:47