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 = 3.52221 3.52221 3.52221 Created orthogonal box = (0 -50.3108 0) to (35.5726 50.3108 4.98116) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.58001 4.43887 4.98116 Created 822 atoms create_atoms CPU = 0.000349045 secs 822 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.58001 4.43887 4.98116 Created 822 atoms create_atoms CPU = 0.000223875 secs 822 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 31 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 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 36 atoms, new total = 1608 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 31 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 5.512 | 5.512 | 5.512 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9250.1093 0 -9250.1093 -6087.8155 95 0 -9266.1256 0 -9266.1256 -17619.426 Loop time of 102.265 on 1 procs for 95 steps with 1608 atoms 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9250.10929078 -9266.1179241 -9266.12556566 Force two-norm initial, final = 10.293 0.262449 Force max component initial, final = 2.33291 0.0127811 Final line search alpha, max atom move = 1 0.0127811 Iterations, force evaluations = 95 172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.24 | 102.24 | 102.24 | 0.0 | 99.97 Neigh | 0.0052049 | 0.0052049 | 0.0052049 | 0.0 | 0.01 Comm | 0.018383 | 0.018383 | 0.018383 | 0.0 | 0.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006108 | | | 0.01 Nlocal: 1608 ave 1608 max 1608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7114 ave 7114 max 7114 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: 175526 ave 175526 max 175526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175526 Ave neighs/atom = 109.158 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 : 95 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.515 | 5.515 | 5.515 Mbytes Step Temp E_pair E_mol TotEng Press Volume 95 0 -9266.1256 0 -9266.1256 -17619.426 17829.394 100 0 -9266.7551 0 -9266.7551 -4159.872 17698.679 Loop time of 4.34986 on 1 procs for 5 steps with 1608 atoms 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9266.12556566 -9266.75501979 -9266.75507734 Force two-norm initial, final = 239.935 0.332912 Force max component initial, final = 178.612 0.0590647 Final line search alpha, max atom move = 0.000736602 4.35072e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3382 | 4.3382 | 4.3382 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003624 | 0.0003624 | 0.0003624 | 0.0 | 0.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01131 | | | 0.26 Nlocal: 1608 ave 1608 max 1608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7489 ave 7489 max 7489 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: 167948 ave 167948 max 167948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167948 Ave neighs/atom = 104.445 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 31 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 5.273 | 5.273 | 5.273 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9266.7551 0 -9266.7551 -4159.872 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1608 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: 1608 ave 1608 max 1608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7669 ave 7669 max 7669 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: 185440 ave 185440 max 185440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185440 Ave neighs/atom = 115.323 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) = 5.273 | 5.273 | 5.273 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 -9266.7551 -9266.7551 35.431241 100.62151 4.9643644 -4159.872 -4159.872 2.3244448 -12476.612 -5.3288173 2.2698484 748.21247 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1608 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 | | 1.907e-06 | | |100.00 Nlocal: 1608 ave 1608 max 1608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7669 ave 7669 max 7669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92720 ave 92720 max 92720 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 185440 ave 185440 max 185440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185440 Ave neighs/atom = 115.323 Neighbor list builds = 0 Dangerous builds = 0 1608 -4552.64086598356 eV 2.26984839465269 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:49