LAMMPS (19 Mar 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 = 3.63909 3.63909 3.63909 Created orthogonal box = (0 -54.9527 0) to (38.8548 54.9527 5.14645) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.13497 5.3021 5.14645 Created 916 atoms create_atoms CPU = 0.00120997 secs 916 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.13497 5.3021 5.14645 Created 916 atoms create_atoms CPU = 0.00101495 secs 916 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 9 23 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 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 1808 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 9 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 6.81 | 6.81 | 6.81 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5898.2722 0 -5898.2722 -768.9857 47 0 -5918.6411 0 -5918.6411 -7893.9609 Loop time of 1.24038 on 1 procs for 47 steps with 1808 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 = -5898.27221068 -5918.63530101 -5918.64112922 Force two-norm initial, final = 14.902 0.189403 Force max component initial, final = 2.98269 0.010084 Final line search alpha, max atom move = 1 0.010084 Iterations, force evaluations = 47 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.23 | 1.23 | 1.23 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0068791 | 0.0068791 | 0.0068791 | 0.0 | 0.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003478 | | | 0.28 Nlocal: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13227 ave 13227 max 13227 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: 571672 ave 571672 max 571672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571672 Ave neighs/atom = 316.19 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Setting up cg style minimization ... Unit style : metal Current step : 47 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.811 | 6.811 | 6.811 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47 0 -5918.6411 0 -5918.6411 -7893.9609 21977.134 51 0 -5918.8823 0 -5918.8823 -1300.7229 21877.919 Loop time of 0.110855 on 1 procs for 4 steps with 1808 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 = -5918.64112922 -5918.88087921 -5918.88228824 Force two-norm initial, final = 143.321 0.236845 Force max component initial, final = 117.111 0.0347505 Final line search alpha, max atom move = 0.000139492 4.84741e-06 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1087 | 0.1087 | 0.1087 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00051856 | 0.00051856 | 0.00051856 | 0.0 | 0.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001637 | | | 1.48 Nlocal: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13282 ave 13282 max 13282 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: 573784 ave 573784 max 573784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573784 Ave neighs/atom = 317.358 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 9 23 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 6.949 | 6.949 | 6.949 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5918.8823 0 -5918.8823 -1300.7229 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1808 atoms 251.7% 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 | | 1.192e-06 | | |100.00 Nlocal: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13282 ave 13282 max 13282 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: 573848 ave 573848 max 573848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573848 Ave neighs/atom = 317.394 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) = 6.949 | 6.949 | 6.949 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 -5918.8823 -5918.8823 38.800171 109.90531 5.1304291 -1300.7229 -1300.7229 -0.54028651 -3904.1652 2.5369458 2.3822127 595.51115 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1808 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: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13282 ave 13282 max 13282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 286924 ave 286924 max 286924 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573848 ave 573848 max 573848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573848 Ave neighs/atom = 317.394 Neighbor list builds = 0 Dangerous builds = 0 1808 -5918.88228823735 eV 2.38221267411605 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01