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 = 3.65836 3.65836 3.65836 Created orthogonal box = (0 -51.7407 0) to (25.8685 51.7407 3.65836) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.13897 4.13897 3.65836 Created 402 atoms create_atoms CPU = 0.000225067 secs 402 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.13897 4.13897 3.65836 Created 402 atoms create_atoms CPU = 9.89437e-05 secs 402 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 = 8 29 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 16 atoms, new total = 788 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 = 8 29 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) = 4.945 | 4.945 | 4.945 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3130.476 0 -3130.476 -4545.161 50 0 -3146.83 0 -3146.83 -7447.1173 Loop time of 0.23164 on 1 procs for 50 steps with 788 atoms 103.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3130.47604411 -3146.82720624 -3146.82997599 Force two-norm initial, final = 7.66801 0.157775 Force max component initial, final = 2.07355 0.0285805 Final line search alpha, max atom move = 1 0.0285805 Iterations, force evaluations = 50 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22412 | 0.22412 | 0.22412 | 0.0 | 96.75 Neigh | 0.002708 | 0.002708 | 0.002708 | 0.0 | 1.17 Comm | 0.0030074 | 0.0030074 | 0.0030074 | 0.0 | 1.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001804 | | | 0.78 Nlocal: 788 ave 788 max 788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5564 ave 5564 max 5564 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: 105848 ave 105848 max 105848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105848 Ave neighs/atom = 134.325 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 : 50 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.945 | 4.945 | 4.945 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50 0 -3146.83 0 -3146.83 -7447.1173 9793.1351 315 0 -3178.9944 0 -3178.9944 43504.137 8877.2421 Loop time of 0.735496 on 1 procs for 265 steps with 788 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3146.82997599 -3178.99178504 -3178.99441421 Force two-norm initial, final = 83.5754 6.29043 Force max component initial, final = 74.0356 4.31275 Final line search alpha, max atom move = 0.000132953 0.000573395 Iterations, force evaluations = 265 278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68205 | 0.68205 | 0.68205 | 0.0 | 92.73 Neigh | 0.010678 | 0.010678 | 0.010678 | 0.0 | 1.45 Comm | 0.0089633 | 0.0089633 | 0.0089633 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0338 | | | 4.60 Nlocal: 788 ave 788 max 788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5984 ave 5984 max 5984 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: 117488 ave 117488 max 117488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117488 Ave neighs/atom = 149.096 Neighbor list builds = 4 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 29 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) = 5.086 | 5.086 | 5.086 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3178.9944 0 -3178.9944 43504.137 Loop time of 9.53674e-07 on 1 procs for 0 steps with 788 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: 788 ave 788 max 788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6020 ave 6020 max 6020 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: 119408 ave 119408 max 119408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119408 Ave neighs/atom = 151.533 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) = 5.086 | 5.086 | 5.086 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 -3178.9944 -3178.9944 21.440213 103.4815 4.0011631 43504.137 43504.137 437.95596 129223.15 851.30659 2.1771949 390.68013 Loop time of 1.90735e-06 on 1 procs for 0 steps with 788 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: 788 ave 788 max 788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6020 ave 6020 max 6020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59704 ave 59704 max 59704 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119408 ave 119408 max 119408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119408 Ave neighs/atom = 151.533 Neighbor list builds = 0 Dangerous builds = 0 788 -3178.99441421343 eV 2.17719489618894 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01