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 = 3.61503 3.61503 3.61503 Created orthogonal box = (0 -54.5894 0) to (38.598 54.5894 5.11243) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.09442 5.26705 5.11243 Created 916 atoms create_atoms CPU = 0.000669956 secs 916 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.09442 5.26705 5.11243 Created 916 atoms create_atoms CPU = 0.000519037 secs 916 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 = 7.77721 ghost atom cutoff = 7.77721 binsize = 3.8886, bins = 10 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 7.77721 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 1800 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 = 7.77721 ghost atom cutoff = 7.77721 binsize = 3.8886, bins = 10 29 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.77721 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) = 5.971 | 5.971 | 5.971 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6318.131 0 -6318.131 175.94352 83 0 -6356.4872 0 -6356.4872 -14380.983 Loop time of 0.982932 on 1 procs for 83 steps with 1800 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6318.13098725 -6356.48117725 -6356.48721658 Force two-norm initial, final = 35.1465 0.224514 Force max component initial, final = 7.10083 0.0314347 Final line search alpha, max atom move = 1 0.0314347 Iterations, force evaluations = 83 148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95222 | 0.95222 | 0.95222 | 0.0 | 96.88 Neigh | 0.015422 | 0.015422 | 0.015422 | 0.0 | 1.57 Comm | 0.0092735 | 0.0092735 | 0.0092735 | 0.0 | 0.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006019 | | | 0.61 Nlocal: 1800 ave 1800 max 1800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9728 ave 9728 max 9728 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: 309672 ave 309672 max 309672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309672 Ave neighs/atom = 172.04 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 : 83 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.971 | 5.971 | 5.971 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83 0 -6356.4872 0 -6356.4872 -14380.983 21544.225 89 0 -6357.2372 0 -6357.2372 -2825.7002 21360.676 Loop time of 0.0650489 on 1 procs for 6 steps with 1800 atoms 107.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6356.48721658 -6357.23667064 -6357.23716582 Force two-norm initial, final = 244.825 0.310738 Force max component initial, final = 184.062 0.0322385 Final line search alpha, max atom move = 0.000274369 8.84523e-06 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062781 | 0.062781 | 0.062781 | 0.0 | 96.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00055623 | 0.00055623 | 0.00055623 | 0.0 | 0.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001712 | | | 2.63 Nlocal: 1800 ave 1800 max 1800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9720 ave 9720 max 9720 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: 310544 ave 310544 max 310544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310544 Ave neighs/atom = 172.524 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 = 7.77721 ghost atom cutoff = 7.77721 binsize = 3.8886, bins = 10 29 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.77721 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) = 6.109 | 6.109 | 6.109 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6357.2372 0 -6357.2372 -2825.7002 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1800 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: 1800 ave 1800 max 1800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9728 ave 9728 max 9728 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: 311504 ave 311504 max 311504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311504 Ave neighs/atom = 173.058 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) = 6.109 | 6.109 | 6.109 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 -6357.2372 -6357.2372 38.458309 109.17887 5.0872866 -2825.7002 -2825.7002 -2.1003441 -8474.6203 -0.38014171 2.3842171 655.98789 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1800 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: 1800 ave 1800 max 1800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9728 ave 9728 max 9728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155752 ave 155752 max 155752 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311504 ave 311504 max 311504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311504 Ave neighs/atom = 173.058 Neighbor list builds = 0 Dangerous builds = 0 1800 -6357.23716582279 eV 2.38421714094092 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01