LAMMPS (24 Dec 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 = 2.8636573 2.8636573 2.8636573 Created orthogonal box = (0.0000000 -57.419015 0.0000000) to (33.149230 57.419015 4.9600000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.4528817 4.5704399 4.9600000 Created 806 atoms create_atoms CPU = 0.001 seconds 806 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.4528817 4.5704399 4.9600000 Created 806 atoms create_atoms CPU = 0.001 seconds 806 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 12 42 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 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 1600 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 12 42 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 4.719 | 4.719 | 4.719 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6795.3125 0 -6795.3125 5610.462 33 0 -6840.9034 0 -6840.9034 -3873.8293 Loop time of 1.29041 on 1 procs for 33 steps with 1600 atoms 89.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6795.31246671056 -6840.89671732619 -6840.90336691124 Force two-norm initial, final = 60.260656 0.28489344 Force max component initial, final = 13.365809 0.037799583 Final line search alpha, max atom move = 1.0000000 0.037799583 Iterations, force evaluations = 33 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2848 | 1.2848 | 1.2848 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0027 | 0.0027 | 0.0027 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002957 | | | 0.23 Nlocal: 1600.00 ave 1600 max 1600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5807.00 ave 5807 max 5807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 92716.0 ave 92716 max 92716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92716 Ave neighs/atom = 57.947500 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Setting up cg style minimization ... Unit style : metal Current step : 33 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.719 | 4.719 | 4.719 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33 0 -6840.9034 0 -6840.9034 -3873.8293 18881.69 35 0 -6840.9129 0 -6840.9129 -2829.0357 18870.223 Loop time of 0.0943448 on 1 procs for 2 steps with 1600 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 = -6840.90336691124 -6840.91205313681 -6840.91286916048 Force two-norm initial, final = 25.906231 0.29129490 Force max component initial, final = 25.766924 0.048126135 Final line search alpha, max atom move = 0.00013983374 6.7296575e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.093547 | 0.093547 | 0.093547 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001868 | 0.0001868 | 0.0001868 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006114 | | | 0.65 Nlocal: 1600.00 ave 1600 max 1600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5828.00 ave 5828 max 5828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 93204.0 ave 93204 max 93204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93204 Ave neighs/atom = 58.252500 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 12 42 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 4.857 | 4.857 | 4.857 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6840.9129 0 -6840.9129 -2829.0357 Loop time of 2.20002e-06 on 1 procs for 0 steps with 1600 atoms 136.4% 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 | | 2.2e-06 | | |100.00 Nlocal: 1600.00 ave 1600 max 1600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5828.00 ave 5828 max 5828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 93208.0 ave 93208 max 93208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93208 Ave neighs/atom = 58.255000 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) = 4.857 | 4.857 | 4.857 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 -6840.9129 -6840.9129 33.124331 114.83803 4.960714 -2829.0357 -2829.0357 -1.7993897 -8481.2211 -4.0867382 2.3376325 706.37224 Loop time of 2.40002e-06 on 1 procs for 0 steps with 1600 atoms 166.7% 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 | | 2.4e-06 | | |100.00 Nlocal: 1600.00 ave 1600 max 1600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5828.00 ave 5828 max 5828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46604.0 ave 46604 max 46604 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 93208.0 ave 93208 max 93208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93208 Ave neighs/atom = 58.255000 Neighbor list builds = 0 Dangerous builds = 0 1600 -6840.91286916048 eV 2.33763249430363 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01