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 = 3.5213917 3.5213917 3.5213917 Created orthogonal box = (0.0000000 -70.607206 0.0000000) to (40.763057 70.607206 6.0992294) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.4756345 5.6201938 6.0992294 Created 1610 atoms create_atoms CPU = 0.002 seconds 1610 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.4756345 5.6201938 6.0992294 Created 1610 atoms create_atoms CPU = 0.002 seconds 1610 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 41 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 28 atoms, new total = 3192 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 41 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) = 6.649 | 6.649 | 6.649 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14099.953 0 -14099.953 4423.0063 71 0 -14155.645 0 -14155.645 -5315.9416 Loop time of 13.7347 on 1 procs for 71 steps with 3192 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14099.9534082277 -14155.6306867636 -14155.6447986053 Force two-norm initial, final = 72.942211 0.49933547 Force max component initial, final = 15.187156 0.11785144 Final line search alpha, max atom move = 1.0000000 0.11785144 Iterations, force evaluations = 71 135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.703 | 13.703 | 13.703 | 0.0 | 99.77 Neigh | 0.010528 | 0.010528 | 0.010528 | 0.0 | 0.08 Comm | 0.011902 | 0.011902 | 0.011902 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009652 | | | 0.07 Nlocal: 3192.00 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12479.0 ave 12479 max 12479 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: 426444.0 ave 426444 max 426444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426444 Ave neighs/atom = 133.59774 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 : 71 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.649 | 6.649 | 6.649 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71 0 -14155.645 0 -14155.645 -5315.9416 35109.184 73 0 -14155.723 0 -14155.723 -2060.8811 35047.386 Loop time of 0.400954 on 1 procs for 2 steps with 3192 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 = -14155.6447986052 -14155.7220123798 -14155.7226819007 Force two-norm initial, final = 122.37806 2.8686523 Force max component initial, final = 101.91055 2.7083066 Final line search alpha, max atom move = 0.00011078634 0.00030004338 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39956 | 0.39956 | 0.39956 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003135 | 0.0003135 | 0.0003135 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001076 | | | 0.27 Nlocal: 3192.00 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12479.0 ave 12479 max 12479 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: 425996.0 ave 425996 max 425996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425996 Ave neighs/atom = 133.45739 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 41 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) = 6.787 | 6.787 | 6.787 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14155.723 0 -14155.723 -2060.8811 Loop time of 2.2999e-06 on 1 procs for 0 steps with 3192 atoms 130.4% 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 | | 2.3e-06 | | |100.00 Nlocal: 3192.00 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12485.0 ave 12485 max 12485 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: 426100.0 ave 426100 max 426100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426100 Ave neighs/atom = 133.48997 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) = 6.787 | 6.787 | 6.787 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 -14155.723 -14155.723 40.737581 141.21441 6.0923013 -2060.8811 -2060.8811 123.73172 -6342.9611 36.585999 2.2240882 990.93861 Loop time of 2.50014e-06 on 1 procs for 0 steps with 3192 atoms 160.0% 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 | | 2.5e-06 | | |100.00 Nlocal: 3192.00 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12485.0 ave 12485 max 12485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213050.0 ave 213050 max 213050 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426100.0 ave 426100 max 426100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426100 Ave neighs/atom = 133.48997 Neighbor list builds = 0 Dangerous builds = 0 3192 -14155.7226819007 eV 2.22408824329421 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:14