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 = 3.6203867 3.6203867 3.6203867 Created orthogonal box = (0.0000000 -51.713085 0.0000000) to (36.564113 51.713085 5.1200000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7355472 4.5625998 5.1200000 Created 822 atoms create_atoms CPU = 0.001 seconds 822 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7355472 4.5625998 5.1200000 Created 822 atoms create_atoms CPU = 0.001 seconds 822 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 ghost atom cutoff = 6 binsize = 3, bins = 13 35 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 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 14 atoms, new total = 1630 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 ghost atom cutoff = 6 binsize = 3, bins = 13 35 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 5.112 | 5.112 | 5.112 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5687.5121 0 -5687.5121 15272.926 39 0 -5751.1834 0 -5751.1834 3760.3674 Loop time of 1.06614 on 1 procs for 39 steps with 1630 atoms 91.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5687.51205177343 -5751.17828147463 -5751.18339275982 Force two-norm initial, final = 61.208466 0.22202287 Force max component initial, final = 9.5915762 0.039613150 Final line search alpha, max atom move = 1.0000000 0.039613150 Iterations, force evaluations = 39 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0608 | 1.0608 | 1.0608 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002893 | 0.002893 | 0.002893 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002469 | | | 0.23 Nlocal: 1630.00 ave 1630 max 1630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6198.00 ave 6198 max 6198 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: 126788.0 ave 126788 max 126788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126788 Ave neighs/atom = 77.784049 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 : 39 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.112 | 5.112 | 5.112 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39 0 -5751.1834 0 -5751.1834 3760.3674 19362.233 42 0 -5751.249 0 -5751.249 107.91964 19411.619 Loop time of 0.0822682 on 1 procs for 3 steps with 1630 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 = -5751.18339275984 -5751.24853669379 -5751.24895704526 Force two-norm initial, final = 68.815444 0.22617918 Force max component initial, final = 57.710449 0.039189388 Final line search alpha, max atom move = 0.00028386125 1.1124349e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.081284 | 0.081284 | 0.081284 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002187 | 0.0002187 | 0.0002187 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007656 | | | 0.93 Nlocal: 1630.00 ave 1630 max 1630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6207.00 ave 6207 max 6207 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: 126340.0 ave 126340 max 126340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126340 Ave neighs/atom = 77.509202 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 ghost atom cutoff = 6 binsize = 3, bins = 13 35 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 5.250 | 5.250 | 5.250 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5751.249 0 -5751.249 107.91964 Loop time of 2.1e-06 on 1 procs for 0 steps with 1630 atoms 95.2% 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 | | 2.1e-06 | | |100.00 Nlocal: 1630.00 ave 1630 max 1630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6207.00 ave 6207 max 6207 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: 126300.0 ave 126300 max 126300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126300 Ave neighs/atom = 77.484663 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) = 5.250 | 5.250 | 5.250 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 -5751.249 -5751.249 36.629015 103.42617 5.123964 107.91964 107.91964 -1.7790329 326.87077 -1.3328053 2.3504566 655.84293 Loop time of 2.4e-06 on 1 procs for 0 steps with 1630 atoms 208.3% 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 | | 2.4e-06 | | |100.00 Nlocal: 1630.00 ave 1630 max 1630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6207.00 ave 6207 max 6207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63150.0 ave 63150 max 63150 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126300.0 ave 126300 max 126300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126300 Ave neighs/atom = 77.484663 Neighbor list builds = 0 Dangerous builds = 0 1630 -5751.24895704526 eV 2.3504565507264 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01