LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.61115 3.61115 3.61115 Created orthogonal box = (0 -43.6373 0) to (53.4402 43.6373 8.84548) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1244 5.3795 5.89699 Created 1754 atoms create_atoms CPU = 0.000481129 secs 1754 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1244 5.3795 5.89699 Created 1754 atoms create_atoms CPU = 0.000400066 secs 1754 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 20 33 4 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, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Deleted 40 atoms, new total = 3468 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 20 33 4 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 6.378 | 6.378 | 6.378 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14569.583 0 -14569.583 642.89706 54 0 -14677.887 0 -14677.887 -12139.006 Loop time of 7.63483 on 1 procs for 54 steps with 3468 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 = -14569.5833259 -14677.8736931 -14677.8869086 Force two-norm initial, final = 67.2293 0.491805 Force max component initial, final = 9.77489 0.0767737 Final line search alpha, max atom move = 1 0.0767737 Iterations, force evaluations = 54 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6231 | 7.6231 | 7.6231 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0046015 | 0.0046015 | 0.0046015 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007098 | | | 0.09 Nlocal: 3468 ave 3468 max 3468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6987 ave 6987 max 6987 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: 185476 ave 185476 max 185476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185476 Ave neighs/atom = 53.4821 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.378 | 6.378 | 6.378 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54 0 -14677.887 0 -14677.887 -12139.006 41255.094 59 0 -14678.636 0 -14678.636 -3304.9457 41031.39 Loop time of 0.561198 on 1 procs for 5 steps with 3468 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14677.8869086 -14678.6327423 -14678.6361439 Force two-norm initial, final = 367.283 0.644505 Force max component initial, final = 299.649 0.109985 Final line search alpha, max atom move = 5.20343e-05 5.72301e-06 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5592 | 0.5592 | 0.5592 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001667 | | | 0.30 Nlocal: 3468 ave 3468 max 3468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7027 ave 7027 max 7027 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: 186810 ave 186810 max 186810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 186810 Ave neighs/atom = 53.8668 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 20 33 4 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 6.516 | 6.516 | 6.516 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14678.636 0 -14678.636 -3304.9457 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3468 atoms 0.0% 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 | | 9.537e-07 | | |100.00 Nlocal: 3468 ave 3468 max 3468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7032 ave 7032 max 7032 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: 186922 ave 186922 max 186922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 186922 Ave neighs/atom = 53.8991 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) = 6.516 | 6.516 | 6.516 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 -14678.636 -14678.636 53.23263 87.274669 8.8318177 -3304.9457 -3304.9457 -0.7260349 -9911.3657 -2.7453958 2.2731191 1233.3514 Loop time of 1.19209e-06 on 1 procs for 0 steps with 3468 atoms 0.0% 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 | | 1.192e-06 | | |100.00 Nlocal: 3468 ave 3468 max 3468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7032 ave 7032 max 7032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93461 ave 93461 max 93461 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 186922 ave 186922 max 186922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 186922 Ave neighs/atom = 53.8991 Neighbor list builds = 0 Dangerous builds = 0 3468 -14678.6361438938 eV 2.27311908058586 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08