LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.58787 3.58787 3.58787 Created orthogonal box = (0 -64.5853 0) to (45.6662 64.5853 5.07402) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.20158 5.97979 5.07402 Created 1300 atoms create_atoms CPU = 0.000972986 secs 1300 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.20158 5.97979 5.07402 Created 1300 atoms create_atoms CPU = 0.000838041 secs 1300 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 = 8.23106 ghost atom cutoff = 8.23106 binsize = 4.11553, bins = 12 32 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 8.23106 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 2576 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.23106 ghost atom cutoff = 8.23106 binsize = 4.11553, bins = 12 32 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.23106 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) = 6.932 | 6.932 | 6.932 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9008.5579 0 -9008.5579 4894.2638 96 0 -9051.9122 0 -9051.9122 -4837.2293 Loop time of 5.76899 on 1 procs for 96 steps with 2576 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 = -9008.55790939 -9051.90469536 -9051.91221045 Force two-norm initial, final = 54.9372 0.264711 Force max component initial, final = 10.8034 0.0237512 Final line search alpha, max atom move = 1 0.0237512 Iterations, force evaluations = 96 185 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7343 | 5.7343 | 5.7343 | 0.0 | 99.40 Neigh | 0.0086761 | 0.0086761 | 0.0086761 | 0.0 | 0.15 Comm | 0.015812 | 0.015812 | 0.015812 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0102 | | | 0.18 Nlocal: 2576 ave 2576 max 2576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13192 ave 13192 max 13192 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: 513224 ave 513224 max 513224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513224 Ave neighs/atom = 199.233 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.933 | 6.933 | 6.933 Mbytes Step Temp E_pair E_mol TotEng Press Volume 96 0 -9051.9122 0 -9051.9122 -4837.2293 29930.213 99 0 -9051.981 0 -9051.981 -2792.2356 29886.767 Loop time of 0.165784 on 1 procs for 3 steps with 2576 atoms 102.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9051.91221045 -9051.98003068 -9051.98104173 Force two-norm initial, final = 75.8567 0.286699 Force max component initial, final = 74.928 0.0384977 Final line search alpha, max atom move = 9.01045e-05 3.46881e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16406 | 0.16406 | 0.16406 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001277 | | | 0.77 Nlocal: 2576 ave 2576 max 2576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13248 ave 13248 max 13248 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: 513664 ave 513664 max 513664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513664 Ave neighs/atom = 199.404 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 = 8.23106 ghost atom cutoff = 8.23106 binsize = 4.11553, bins = 12 32 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.23106 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) = 9.47 | 9.47 | 9.47 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9051.981 0 -9051.981 -2792.2356 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2576 atoms 0.0% 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 | | 9.537e-07 | | |100.00 Nlocal: 2576 ave 2576 max 2576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15226 ave 15226 max 15226 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: 513752 ave 513752 max 513752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513752 Ave neighs/atom = 199.438 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) = 9.47 | 9.47 | 9.47 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 -9051.981 -9051.981 45.686587 129.17055 5.0643848 -2792.2356 -2792.2356 -2.0106054 -8372.6364 -2.0598731 2.3627893 1459.7262 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2576 atoms 0.0% 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 | | 1.907e-06 | | |100.00 Nlocal: 2576 ave 2576 max 2576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15226 ave 15226 max 15226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 256876 ave 256876 max 256876 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 513752 ave 513752 max 513752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513752 Ave neighs/atom = 199.438 Neighbor list builds = 0 Dangerous builds = 0 2576 -9051.98104172743 eV 2.36278932216142 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06