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 = 4.1768978 4.1768978 4.1768978 Created orthogonal box = (0.0000000 -42.600344 0.0000000) to (36.889363 42.600344 7.2345992) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.6211676 6.5532564 7.2345992 Created 629 atoms create_atoms CPU = 0.001 seconds 629 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.6211676 6.5532564 7.2345992 Created 630 atoms create_atoms CPU = 0.006 seconds 630 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 12 26 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 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 33 atoms, new total = 1226 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 12 26 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 4.583 | 4.583 | 4.583 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8949.8341 0 -8949.8341 -6729.0284 107 0 -9013.5193 0 -9013.5193 -26135.787 Loop time of 4.33896 on 1 procs for 107 steps with 1226 atoms 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8949.83406867465 -9013.51062026115 -9013.51932988882 Force two-norm initial, final = 29.569390 0.32345642 Force max component initial, final = 6.7974827 0.037827739 Final line search alpha, max atom move = 1.0000000 0.037827739 Iterations, force evaluations = 107 182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3162 | 4.3162 | 4.3162 | 0.0 | 99.47 Neigh | 0.011868 | 0.011868 | 0.011868 | 0.0 | 0.27 Comm | 0.0049362 | 0.0049362 | 0.0049362 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00599 | | | 0.14 Nlocal: 1226.00 ave 1226 max 1226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3966.00 ave 3966 max 3966 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: 74460.0 ave 74460 max 74460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74460 Ave neighs/atom = 60.734095 Neighbor list builds = 4 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 : 107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step Temp E_pair E_mol TotEng Press Volume 107 0 -9013.5193 0 -9013.5193 -26135.787 22738.339 117 0 -9015.4232 0 -9015.4232 -6825.9296 22498.603 Loop time of 0.264506 on 1 procs for 10 steps with 1226 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 = -9013.51932988882 -9015.42302965606 -9015.42315549749 Force two-norm initial, final = 446.20121 0.78062426 Force max component initial, final = 381.87320 0.12172483 Final line search alpha, max atom move = 0.00032278745 3.9291247e-05 Iterations, force evaluations = 10 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26267 | 0.26267 | 0.26267 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003167 | 0.0003167 | 0.0003167 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001519 | | | 0.57 Nlocal: 1226.00 ave 1226 max 1226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4019.00 ave 4019 max 4019 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: 74476.0 ave 74476 max 74476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74476 Ave neighs/atom = 60.747145 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 12 26 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 4.722 | 4.722 | 4.722 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9015.4232 0 -9015.4232 -6825.9296 Loop time of 2.40002e-06 on 1 procs for 0 steps with 1226 atoms 125.0% 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 | | 2.4e-06 | | |100.00 Nlocal: 1226.00 ave 1226 max 1226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4048.00 ave 4048 max 4048 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: 78152.0 ave 78152 max 78152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 78152 Ave neighs/atom = 63.745514 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) = 4.722 | 4.722 | 4.722 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 -9015.4232 -9015.4232 36.563652 85.200688 7.2220898 -6825.9296 -6825.9296 8.591765 -20491.971 5.5905835 2.614248 1612.6374 Loop time of 2.50002e-06 on 1 procs for 0 steps with 1226 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: 1226.00 ave 1226 max 1226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4048.00 ave 4048 max 4048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39076.0 ave 39076 max 39076 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 78152.0 ave 78152 max 78152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 78152 Ave neighs/atom = 63.745514 Neighbor list builds = 0 Dangerous builds = 0 1226 -9015.42315549749 eV 2.61424804194043 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04