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 = 3.52247 3.52247 3.52247 Created orthogonal box = (0 -57.2368 0) to (20.235 57.2368 4.98152) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.51865 6.0702 4.98152 Created 530 atoms create_atoms CPU = 0.000372171 secs 530 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.51865 6.0702 4.98152 Created 530 atoms create_atoms CPU = 0.000284195 secs 530 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 6 32 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 7.18 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 1052 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 6 32 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 5.04 | 5.04 | 5.04 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4618.0027 0 -4618.0027 25720.51 54 0 -4670.7975 0 -4670.7975 2065.3649 Loop time of 0.23601 on 1 procs for 54 steps with 1052 atoms 97.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4618.0027074 -4670.7933979 -4670.79749673 Force two-norm initial, final = 100.77 0.282404 Force max component initial, final = 35.5815 0.0562232 Final line search alpha, max atom move = 0.858403 0.0482621 Iterations, force evaluations = 54 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22713 | 0.22713 | 0.22713 | 0.0 | 96.24 Neigh | 0.0029051 | 0.0029051 | 0.0029051 | 0.0 | 1.23 Comm | 0.0034075 | 0.0034075 | 0.0034075 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002563 | | | 1.09 Nlocal: 1052 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6531 ave 6531 max 6531 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: 146628 ave 146628 max 146628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146628 Ave neighs/atom = 139.38 Neighbor list builds = 1 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) = 5.04 | 5.04 | 5.04 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54 0 -4670.7975 0 -4670.7975 2065.3649 11539.092 55 0 -4670.7987 0 -4670.7987 2194.3283 11538.311 Loop time of 0.00718689 on 1 procs for 1 steps with 1052 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4670.79749673 -4670.79749673 -4670.79867915 Force two-norm initial, final = 5.36968 0.823296 Force max component initial, final = 4.1796 0.580514 Final line search alpha, max atom move = 0.000239258 0.000138892 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0068862 | 0.0068862 | 0.0068862 | 0.0 | 95.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 1.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002115 | | | 2.94 Nlocal: 1052 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6531 ave 6531 max 6531 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: 146696 ave 146696 max 146696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146696 Ave neighs/atom = 139.445 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 6 32 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 5.178 | 5.178 | 5.178 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4670.7987 0 -4670.7987 2194.3283 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1052 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: 1052 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6531 ave 6531 max 6531 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: 146700 ave 146700 max 146700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146700 Ave neighs/atom = 139.449 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) = 5.178 | 5.178 | 5.178 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 -4670.7987 -4670.7987 20.228069 114.47369 4.9828997 2194.3283 2194.3283 70.909257 6431.4448 80.630747 2.3538873 367.96914 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1052 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: 1052 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6531 ave 6531 max 6531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73350 ave 73350 max 73350 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 146700 ave 146700 max 146700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146700 Ave neighs/atom = 139.449 Neighbor list builds = 0 Dangerous builds = 0 1052 -4670.79867915241 eV 2.35388731686573 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00