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 = 4.0398 4.0398 4.0398 Created orthogonal box = (0 -51.4223 0) to (36.3582 51.4223 5.71314) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.733 6.98272 5.71314 Created 650 atoms create_atoms CPU = 0.00141501 secs 650 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.733 6.98272 5.71314 Created 650 atoms create_atoms CPU = 0.00122905 secs 650 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 = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 7 18 1 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 11.7794 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 1288 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 = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 7 18 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7794 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) = 6.728 | 6.728 | 6.728 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3661.5825 0 -3661.5825 4719.6452 65 0 -3708.9156 0 -3708.9156 -3183.1939 Loop time of 1.40995 on 1 procs for 65 steps with 1288 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 = -3661.58254788 -3708.91257578 -3708.91556385 Force two-norm initial, final = 38.7779 0.176473 Force max component initial, final = 10.0802 0.0297433 Final line search alpha, max atom move = 1 0.0297433 Iterations, force evaluations = 65 114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3716 | 1.3716 | 1.3716 | 0.0 | 97.28 Neigh | 0.025703 | 0.025703 | 0.025703 | 0.0 | 1.82 Comm | 0.0087891 | 0.0087891 | 0.0087891 | 0.0 | 0.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003839 | | | 0.27 Nlocal: 1288 ave 1288 max 1288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12383 ave 12383 max 12383 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: 515264 ave 515264 max 515264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515264 Ave neighs/atom = 400.05 Neighbor list builds = 2 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 : 65 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.729 | 6.729 | 6.729 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65 0 -3708.9156 0 -3708.9156 -3183.1939 21362.803 67 0 -3708.9254 0 -3708.9254 -2301.1349 21337.752 Loop time of 0.048804 on 1 procs for 2 steps with 1288 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 = -3708.91556385 -3708.9252549 -3708.92539753 Force two-norm initial, final = 22.3003 0.180562 Force max component initial, final = 18.793 0.0289933 Final line search alpha, max atom move = 0.00063366 1.83719e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04785 | 0.04785 | 0.04785 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006621 | | | 1.36 Nlocal: 1288 ave 1288 max 1288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12437 ave 12437 max 12437 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: 514652 ave 514652 max 514652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514652 Ave neighs/atom = 399.575 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 = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 7 18 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7794 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) = 6.866 | 6.866 | 6.866 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3708.9254 0 -3708.9254 -2301.1349 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1288 atoms 209.7% 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: 1288 ave 1288 max 1288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12437 ave 12437 max 12437 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: 519096 ave 519096 max 519096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 519096 Ave neighs/atom = 403.025 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) = 6.866 | 6.866 | 6.866 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 -3708.9254 -3708.9254 36.328421 102.84456 5.711114 -2301.1349 -2301.1349 -0.17384278 -6901.2305 -2.0001874 2.5797162 625.9415 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1288 atoms 167.8% 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 | | 1.192e-06 | | |100.00 Nlocal: 1288 ave 1288 max 1288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12437 ave 12437 max 12437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 259548 ave 259548 max 259548 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 519096 ave 519096 max 519096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 519096 Ave neighs/atom = 403.025 Neighbor list builds = 0 Dangerous builds = 0 1288 -3708.92539752995 eV 2.57971619139907 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01