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 = 3.65837 3.65837 3.65837 Created orthogonal box = (0 -42.6672 0) to (21.3318 42.6672 3.65837) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.01924 5.01924 3.65837 Created 274 atoms create_atoms CPU = 0.000224113 secs 274 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.01924 5.01924 3.65837 Created 274 atoms create_atoms CPU = 0.000117064 secs 274 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 6 24 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 3 atoms, new total = 545 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 6 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.505 | 4.505 | 4.505 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2133.0928 0 -2133.0928 27259.509 174 0 -2177.053 0 -2177.053 1013.2925 Loop time of 0.530588 on 1 procs for 174 steps with 545 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 = -2133.09277958 -2177.05101162 -2177.05297103 Force two-norm initial, final = 43.7586 0.141726 Force max component initial, final = 11.0861 0.0380952 Final line search alpha, max atom move = 1 0.0380952 Iterations, force evaluations = 174 321 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5132 | 0.5132 | 0.5132 | 0.0 | 96.72 Neigh | 0.0043132 | 0.0043132 | 0.0043132 | 0.0 | 0.81 Comm | 0.0084076 | 0.0084076 | 0.0084076 | 0.0 | 1.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004664 | | | 0.88 Nlocal: 545 ave 545 max 545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4860 ave 4860 max 4860 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: 74424 ave 74424 max 74424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74424 Ave neighs/atom = 136.558 Neighbor list builds = 2 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 : 174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.505 | 4.505 | 4.505 Mbytes Step Temp E_pair E_mol TotEng Press Volume 174 0 -2177.053 0 -2177.053 1013.2925 6659.4405 217 0 -2181.1036 0 -2181.1036 -15435.043 6766.3062 Loop time of 0.098098 on 1 procs for 43 steps with 545 atoms 101.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2177.05297103 -2181.10303841 -2181.10360074 Force two-norm initial, final = 188.609 1.12468 Force max component initial, final = 184.839 0.412739 Final line search alpha, max atom move = 0.000461407 0.000190441 Iterations, force evaluations = 43 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.092142 | 0.092142 | 0.092142 | 0.0 | 93.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013289 | 0.0013289 | 0.0013289 | 0.0 | 1.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004627 | | | 4.72 Nlocal: 545 ave 545 max 545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4835 ave 4835 max 4835 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: 75444 ave 75444 max 75444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75444 Ave neighs/atom = 138.429 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 6 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.644 | 4.644 | 4.644 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2181.1036 0 -2181.1036 -15435.043 Loop time of 0.000102997 on 1 procs for 0 steps with 545 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 | | 0.000103 | | |100.00 Nlocal: 545 ave 545 max 545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4895 ave 4895 max 4895 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: 75594 ave 75594 max 75594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75594 Ave neighs/atom = 138.705 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) = 4.644 | 4.644 | 4.644 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 -2181.1036 -2181.1036 20.90846 85.33435 3.7923264 -15435.043 -15435.043 95.79213 -46430.352 29.430063 2.2612365 368.36523 Loop time of 9.53674e-07 on 1 procs for 0 steps with 545 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: 545 ave 545 max 545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4895 ave 4895 max 4895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37797 ave 37797 max 37797 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 75594 ave 75594 max 75594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75594 Ave neighs/atom = 138.705 Neighbor list builds = 0 Dangerous builds = 0 545 -2181.10360074312 eV 2.26123651767099 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00