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 = 3.6041287 3.6041287 3.6041287 Created orthogonal box = (0.0000000 -47.817774 0.0000000) to (16.904862 47.817774 5.0970076) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.1472225 5.4334284 5.0970076 Created 357 atoms create_atoms CPU = 0.001 seconds 357 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.1472225 5.4334284 5.0970076 Created 357 atoms create_atoms CPU = 0.000 seconds 357 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 6 30 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 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 26 atoms, new total = 688 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 6 30 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.545 | 4.545 | 4.545 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2841.6388 0 -2841.6388 -11336.097 235 0 -2898.6617 0 -2898.6617 -36677.462 Loop time of 5.74773 on 1 procs for 235 steps with 688 atoms 91.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2841.63875566245 -2898.65882147951 -2898.66168474302 Force two-norm initial, final = 6.1561897 0.18934352 Force max component initial, final = 1.1186908 0.044002619 Final line search alpha, max atom move = 1.0000000 0.044002619 Iterations, force evaluations = 235 422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7151 | 5.7151 | 5.7151 | 0.0 | 99.43 Neigh | 0.011263 | 0.011263 | 0.011263 | 0.0 | 0.20 Comm | 0.012759 | 0.012759 | 0.012759 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008563 | | | 0.15 Nlocal: 688.000 ave 688 max 688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4213.00 ave 4213 max 4213 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: 65284.0 ave 65284 max 65284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65284 Ave neighs/atom = 94.889535 Neighbor list builds = 5 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 : 235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.547 | 4.547 | 4.547 Mbytes Step Temp E_pair E_mol TotEng Press Volume 235 0 -2898.6617 0 -2898.6617 -36677.462 8240.3615 256 0 -2904.5675 0 -2904.5675 18291.638 7957.1156 Loop time of 0.28069 on 1 procs for 21 steps with 688 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 = -2898.66168474302 -2904.56712825605 -2904.56751353897 Force two-norm initial, final = 464.16533 0.94316454 Force max component initial, final = 352.69085 0.26914828 Final line search alpha, max atom move = 0.00038429100 0.00010343126 Iterations, force evaluations = 21 23 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27776 | 0.27776 | 0.27776 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0006165 | 0.0006165 | 0.0006165 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00231 | | | 0.82 Nlocal: 688.000 ave 688 max 688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4273.00 ave 4273 max 4273 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: 65298.0 ave 65298 max 65298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65298 Ave neighs/atom = 94.909884 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 6 30 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.683 | 4.683 | 4.683 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2904.5675 0 -2904.5675 18291.638 Loop time of 2.20002e-06 on 1 procs for 0 steps with 688 atoms 136.4% 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 | | 2.2e-06 | | |100.00 Nlocal: 688.000 ave 688 max 688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333.00 ave 4333 max 4333 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: 68276.0 ave 68276 max 68276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68276 Ave neighs/atom = 99.238372 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) = 4.683 | 4.683 | 4.683 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 -2904.5675 -2904.5675 16.653921 95.635548 4.99597 18291.638 18291.638 -53.388925 54903.62 24.68366 2.3710438 1572.5722 Loop time of 2.1999e-06 on 1 procs for 0 steps with 688 atoms 181.8% 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 | | 2.2e-06 | | |100.00 Nlocal: 688.000 ave 688 max 688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333.00 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34138.0 ave 34138 max 34138 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 68276.0 ave 68276 max 68276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68276 Ave neighs/atom = 99.238372 Neighbor list builds = 0 Dangerous builds = 0 688 -2904.56751353897 eV 2.371043754456 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06