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 = 3.70048 3.70048 3.70048 Created orthogonal box = (0 -74.198 0) to (42.8361 74.198 6.40941) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7541 5.90601 6.40941 Created 1610 atoms create_atoms CPU = 0.00100303 secs 1610 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7541 5.90601 6.40941 Created 1610 atoms create_atoms CPU = 0.00099802 secs 1610 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 11 39 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 7.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 30 atoms, new total = 3190 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 11 39 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.8 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) = 10.56 | 10.56 | 10.56 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12656.659 0 -12656.659 2480.8426 337 0 -12813.823 0 -12813.823 -66784.007 Loop time of 8.17397 on 1 procs for 337 steps with 3190 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 = -12656.6589115 -12813.8108709 -12813.8226079 Force two-norm initial, final = 85.3361 0.643039 Force max component initial, final = 20.9984 0.168311 Final line search alpha, max atom move = 0.599551 0.100911 Iterations, force evaluations = 337 653 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9859 | 7.9859 | 7.9859 | 0.0 | 97.70 Neigh | 0.086984 | 0.086984 | 0.086984 | 0.0 | 1.06 Comm | 0.061061 | 0.061061 | 0.061061 | 0.0 | 0.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04001 | | | 0.49 Nlocal: 3190 ave 3190 max 3190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13520 ave 13520 max 13520 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: 493788 ave 493788 max 493788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 493788 Ave neighs/atom = 154.792 Neighbor list builds = 7 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 : 337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.94 | 10.94 | 10.94 Mbytes Step Temp E_pair E_mol TotEng Press Volume 337 0 -12813.823 0 -12813.823 -66784.007 40742.749 396 0 -12867.066 0 -12867.066 -7559.2219 38676.203 Loop time of 1.01834 on 1 procs for 59 steps with 3190 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12813.8226079 -12867.0584487 -12867.0659712 Force two-norm initial, final = 2524.52 9.70523 Force max component initial, final = 2131.75 3.60694 Final line search alpha, max atom move = 6.1978e-05 0.000223551 Iterations, force evaluations = 59 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98057 | 0.98057 | 0.98057 | 0.0 | 96.29 Neigh | 0.01065 | 0.01065 | 0.01065 | 0.0 | 1.05 Comm | 0.0056462 | 0.0056462 | 0.0056462 | 0.0 | 0.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02147 | | | 2.11 Nlocal: 3190 ave 3190 max 3190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13746 ave 13746 max 13746 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: 506508 ave 506508 max 506508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 506508 Ave neighs/atom = 158.78 Neighbor list builds = 1 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 11 39 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.8 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) = 10.45 | 10.45 | 10.45 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12867.066 0 -12867.066 -7559.2219 Loop time of 2.14577e-06 on 1 procs for 0 steps with 3190 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 | | 2.146e-06 | | |100.00 Nlocal: 3190 ave 3190 max 3190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13828 ave 13828 max 13828 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: 512602 ave 512602 max 512602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 512602 Ave neighs/atom = 160.69 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) = 10.45 | 10.45 | 10.45 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 -12867.066 -12867.066 40.999517 148.39601 6.3568632 -7559.2219 -7559.2219 -143.01246 -22633.837 99.183663 2.0930448 5504.0685 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3190 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: 3190 ave 3190 max 3190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13828 ave 13828 max 13828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 256301 ave 256301 max 256301 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 512602 ave 512602 max 512602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 512602 Ave neighs/atom = 160.69 Neighbor list builds = 0 Dangerous builds = 0 3190 -12867.0659711596 eV 2.09304479308478 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09