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 = 3.6239511 3.6239511 3.6239511 Created orthogonal box = (0.0000000 -69.333891 0.0000000) to (40.027848 69.333891 6.2768674) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9057481 5.3039548 6.2768674 Created 1465 atoms create_atoms CPU = 0.002 seconds 1465 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9057481 5.3039548 6.2768674 Created 1465 atoms create_atoms CPU = 0.002 seconds 1465 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 = 12 40 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 27 atoms, new total = 2903 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 = 12 40 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) = 6.192 | 6.192 | 6.192 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12080.999 0 -12080.999 -1452.6928 516 0 -12291.249 0 -12291.249 -17713.019 Loop time of 129.17 on 1 procs for 516 steps with 2903 atoms 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12080.999044416 -12291.2370954574 -12291.2486849699 Force two-norm initial, final = 35.114722 0.35905489 Force max component initial, final = 7.1730389 0.079363979 Final line search alpha, max atom move = 1.0000000 0.079363979 Iterations, force evaluations = 516 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.67 | 128.67 | 128.67 | 0.0 | 99.62 Neigh | 0.29033 | 0.29033 | 0.29033 | 0.0 | 0.22 Comm | 0.12272 | 0.12272 | 0.12272 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.08364 | | | 0.06 Nlocal: 2903.00 ave 2903 max 2903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11037.0 ave 11037 max 11037 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: 349728.0 ave 349728 max 349728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349728 Ave neighs/atom = 120.47124 Neighbor list builds = 20 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 : 516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.200 | 6.200 | 6.200 Mbytes Step Temp E_pair E_mol TotEng Press Volume 516 0 -12291.249 0 -12291.249 -17713.019 34840.21 532 0 -12297.147 0 -12297.147 -8809.292 34641.185 Loop time of 2.01314 on 1 procs for 16 steps with 2903 atoms 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12291.2486849699 -12297.1446446046 -12297.1472498324 Force two-norm initial, final = 672.78630 1.9551824 Force max component initial, final = 645.44250 0.23342591 Final line search alpha, max atom move = 0.00010421153 2.4325670e-05 Iterations, force evaluations = 16 17 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0069 | 2.0069 | 2.0069 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001235 | 0.001235 | 0.001235 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004995 | | | 0.25 Nlocal: 2903.00 ave 2903 max 2903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11004.0 ave 11004 max 11004 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: 348862.0 ave 348862 max 348862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348862 Ave neighs/atom = 120.17292 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 = 12 40 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) = 6.338 | 6.338 | 6.338 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12297.147 0 -12297.147 -8809.292 Loop time of 2.2999e-06 on 1 procs for 0 steps with 2903 atoms 173.9% 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: 2903.00 ave 2903 max 2903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10987.0 ave 10987 max 10987 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: 351668.0 ave 351668 max 351668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351668 Ave neighs/atom = 121.13951 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) = 6.338 | 6.338 | 6.338 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 -12297.147 -12297.147 39.419209 138.66778 6.3373729 -8809.292 -8809.292 7.1346194 -26424.11 -10.900163 2.2763735 9223.505 Loop time of 2.60002e-06 on 1 procs for 0 steps with 2903 atoms 153.8% 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: 2903.00 ave 2903 max 2903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10987.0 ave 10987 max 10987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175834.0 ave 175834 max 175834 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 351668.0 ave 351668 max 351668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351668 Ave neighs/atom = 121.13951 Neighbor list builds = 0 Dangerous builds = 0 2903 -12297.1472498324 eV 2.27637350396754 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:02:11