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 = 3.61358 3.61358 3.61358 Created orthogonal box = (0 -38.5861 0) to (27.2819 38.5861 5.11037) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.26493 6.09197 5.11037 Created 457 atoms create_atoms CPU = 0.000622988 secs 457 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.26493 6.09197 5.11037 Created 457 atoms create_atoms CPU = 0.000522852 secs 457 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 = 7.50679 ghost atom cutoff = 7.50679 binsize = 3.75339, bins = 8 21 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 7.50679 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 908 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 = 7.50679 ghost atom cutoff = 7.50679 binsize = 3.75339, bins = 8 21 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.50679 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) = 4.983 | 4.983 | 4.983 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3168.7307 0 -3168.7307 15743.312 34 0 -3200.0777 0 -3200.0777 2083.6224 Loop time of 0.124665 on 1 procs for 34 steps with 908 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 = -3168.73073228 -3200.07489979 -3200.07774498 Force two-norm initial, final = 51.779 0.162933 Force max component initial, final = 14.1603 0.0374606 Final line search alpha, max atom move = 0.885729 0.03318 Iterations, force evaluations = 34 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11889 | 0.11889 | 0.11889 | 0.0 | 95.37 Neigh | 0.002733 | 0.002733 | 0.002733 | 0.0 | 2.19 Comm | 0.0016861 | 0.0016861 | 0.0016861 | 0.0 | 1.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001358 | | | 1.09 Nlocal: 908 ave 908 max 908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5796 ave 5796 max 5796 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: 127412 ave 127412 max 127412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127412 Ave neighs/atom = 140.322 Neighbor list builds = 1 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 : 34 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.983 | 4.983 | 4.983 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34 0 -3200.0777 0 -3200.0777 2083.6224 10759.418 35 0 -3200.0807 0 -3200.0807 1079.5316 10767.203 Loop time of 0.0062809 on 1 procs for 1 steps with 908 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 = -3200.07774498 -3200.07774498 -3200.08065073 Force two-norm initial, final = 10.3847 3.53019 Force max component initial, final = 9.7009 3.29999 Final line search alpha, max atom move = 0.000103083 0.000340173 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0060189 | 0.0060189 | 0.0060189 | 0.0 | 95.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 1.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001838 | | | 2.93 Nlocal: 908 ave 908 max 908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5788 ave 5788 max 5788 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: 127436 ave 127436 max 127436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127436 Ave neighs/atom = 140.348 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 = 7.50679 ghost atom cutoff = 7.50679 binsize = 3.75339, bins = 8 21 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.50679 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) = 5.121 | 5.121 | 5.121 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3200.0807 0 -3200.0807 1079.5316 Loop time of 9.53674e-07 on 1 procs for 0 steps with 908 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: 908 ave 908 max 908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5788 ave 5788 max 5788 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: 127418 ave 127418 max 127418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127418 Ave neighs/atom = 140.328 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) = 5.121 | 5.121 | 5.121 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 -3200.0807 -3200.0807 27.296221 77.172193 5.111396 1079.5316 1079.5316 185.09877 3544.6371 -491.14106 2.3427862 690.72227 Loop time of 9.53674e-07 on 1 procs for 0 steps with 908 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: 908 ave 908 max 908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5788 ave 5788 max 5788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63709 ave 63709 max 63709 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127418 ave 127418 max 127418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127418 Ave neighs/atom = 140.328 Neighbor list builds = 0 Dangerous builds = 0 908 -3200.08519073175 eV 2.34278619197223 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00