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 = 3.6110985 3.6110985 3.6110985 Created orthogonal box = (0.0000000 -54.530003 0.0000000) to (38.555982 54.530003 5.1068645) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0877866 6.2179219 5.1068645 Created 915 atoms create_atoms CPU = 0.001 seconds 915 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0877866 6.2179219 5.1068645 Created 915 atoms create_atoms CPU = 0.001 seconds 915 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, 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 6.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 1806 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 35 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 5.171 | 5.171 | 5.171 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7618.9271 0 -7618.9271 -1995.7218 486 0 -7667.9548 0 -7667.9548 -10223.335 Loop time of 30.0129 on 1 procs for 486 steps with 1806 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7618.9270684949 -7667.94755671268 -7667.95477939084 Force two-norm initial, final = 19.952195 0.26377230 Force max component initial, final = 4.4162965 0.057385195 Final line search alpha, max atom move = 0.91447878 0.052477543 Iterations, force evaluations = 486 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.868 | 29.868 | 29.868 | 0.0 | 99.52 Neigh | 0.068107 | 0.068107 | 0.068107 | 0.0 | 0.23 Comm | 0.044027 | 0.044027 | 0.044027 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0332 | | | 0.11 Nlocal: 1806.00 ave 1806 max 1806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7626.00 ave 7626 max 7626 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: 164086.0 ave 164086 max 164086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 164086 Ave neighs/atom = 90.856035 Neighbor list builds = 16 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 : 486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.171 | 5.171 | 5.171 Mbytes Step Temp E_pair E_mol TotEng Press Volume 486 0 -7667.9548 0 -7667.9548 -10223.335 21473.934 515 0 -7682.3696 0 -7682.3696 -8753.6442 21424.058 Loop time of 1.41067 on 1 procs for 29 steps with 1806 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 = -7667.95477939085 -7682.36914482546 -7682.36959963872 Force two-norm initial, final = 831.74328 1.7726665 Force max component initial, final = 632.54623 0.41454803 Final line search alpha, max atom move = 0.00018604348 7.7123960e-05 Iterations, force evaluations = 29 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4046 | 1.4046 | 1.4046 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012805 | 0.0012805 | 0.0012805 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004801 | | | 0.34 Nlocal: 1806.00 ave 1806 max 1806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7621.00 ave 7621 max 7621 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: 163964.0 ave 163964 max 163964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 163964 Ave neighs/atom = 90.788483 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 35 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 5.306 | 5.306 | 5.306 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7682.3696 0 -7682.3696 -8753.6442 Loop time of 2.00002e-06 on 1 procs for 0 steps with 1806 atoms 150.0% 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 | | 2e-06 | | |100.00 Nlocal: 1806.00 ave 1806 max 1806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819.00 ave 7819 max 7819 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: 167302.0 ave 167302 max 167302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167302 Ave neighs/atom = 92.636766 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) = 5.306 | 5.306 | 5.306 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 -7682.3696 -7682.3696 39.44413 109.06001 4.9802808 -8753.6442 -8753.6442 -31.715685 -26208.938 -20.279225 2.3387674 4503.6965 Loop time of 2.19996e-06 on 1 procs for 0 steps with 1806 atoms 227.3% 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 | | 2.2e-06 | | |100.00 Nlocal: 1806.00 ave 1806 max 1806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819.00 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83651.0 ave 83651 max 83651 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 167302.0 ave 167302 max 167302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167302 Ave neighs/atom = 92.636766 Neighbor list builds = 0 Dangerous builds = 0 1806 -7682.36959963872 eV 2.3387674492368 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:31