LAMMPS (24 Jan 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 = 3.6063 3.6063 3.6063 Created orthogonal box = (0 -53.372 0) to (43.5751 53.372 8.8336) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.37228 5.11752 5.88907 Created 1760 atoms create_atoms CPU = 0.001508 secs 1760 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.37228 5.11752 5.88907 Created 1760 atoms create_atoms CPU = 0.00114703 secs 1760 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 8 18 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 11.9775 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 48 atoms, new total = 3472 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 8 18 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 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) = 17.37 | 17.37 | 17.37 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14352.869 0 -14352.869 6590.8125 53 0 -14502.829 0 -14502.829 -8035.2626 Loop time of 8.61087 on 1 procs for 53 steps with 3472 atoms 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14352.8690012 -14502.8147268 -14502.8288359 Force two-norm initial, final = 87.4286 0.510239 Force max component initial, final = 11.5573 0.0298858 Final line search alpha, max atom move = 1 0.0298858 Iterations, force evaluations = 53 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5071 | 8.5071 | 8.5071 | 0.0 | 98.79 Neigh | 0.074841 | 0.074841 | 0.074841 | 0.0 | 0.87 Comm | 0.01822 | 0.01822 | 0.01822 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01074 | | | 0.12 Nlocal: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21235 ave 21235 max 21235 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: 2.1404e+06 ave 2.1404e+06 max 2.1404e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2140400 Ave neighs/atom = 616.475 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 53 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 17.37 | 17.37 | 17.37 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53 0 -14502.829 0 -14502.829 -8035.2626 41088.467 56 0 -14503.098 0 -14503.098 -2571.0457 40955.685 Loop time of 0.52251 on 1 procs for 3 steps with 3472 atoms 86.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14502.8288359 -14503.0970822 -14503.0984326 Force two-norm initial, final = 233.978 0.546003 Force max component initial, final = 170.468 0.0636629 Final line search alpha, max atom move = 0.000113636 7.23439e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51829 | 0.51829 | 0.51829 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010359 | 0.0010359 | 0.0010359 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003183 | | | 0.61 Nlocal: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21231 ave 21231 max 21231 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: 2.13e+06 ave 2.13e+06 max 2.13e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2130000 Ave neighs/atom = 613.479 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 8 18 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 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) = 16.88 | 16.88 | 16.88 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14503.098 0 -14503.098 -2571.0457 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3472 atoms 314.6% 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: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21231 ave 21231 max 21231 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: 2.13622e+06 ave 2.13622e+06 max 2.13622e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2136224 Ave neighs/atom = 615.272 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) = 16.88 | 16.88 | 16.88 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 -14503.098 -14503.098 43.492375 106.74402 8.821806 -2571.0457 -2571.0457 -2.0998299 -7708.55 -2.4871526 2.2612408 1505.5606 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3472 atoms 157.3% 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 | | 1.907e-06 | | |100.00 Nlocal: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21231 ave 21231 max 21231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.06811e+06 ave 1.06811e+06 max 1.06811e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.13622e+06 ave 2.13622e+06 max 2.13622e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2136224 Ave neighs/atom = 615.272 Neighbor list builds = 0 Dangerous builds = 0 3472 -14503.0984325794 eV 2.26124079490163 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:10