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 = 3.58984 3.58984 3.58984 Created orthogonal box = (0 -36.2592 0) to (25.6366 36.2592 5.0768) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.5241 5.68715 5.0768 Created 410 atoms create_atoms CPU = 0.000323057 secs 410 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.5241 5.68715 5.0768 Created 410 atoms create_atoms CPU = 0.000176907 secs 410 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 = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, bins = 7 20 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 7.61876 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 804 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 = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, bins = 7 20 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.61876 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) = 4.965 | 4.965 | 4.965 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2801.2646 0 -2801.2646 3294.2899 26 0 -2812.912 0 -2812.912 -7503.5545 Loop time of 0.356517 on 1 procs for 26 steps with 804 atoms 101.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2801.2645504 -2812.90976 -2812.91195938 Force two-norm initial, final = 25.2095 0.155192 Force max component initial, final = 6.59728 0.0375803 Final line search alpha, max atom move = 1 0.0375803 Iterations, force evaluations = 26 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35371 | 0.35371 | 0.35371 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00177 | 0.00177 | 0.00177 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001037 | | | 0.29 Nlocal: 804 ave 804 max 804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5428 ave 5428 max 5428 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: 138272 ave 138272 max 138272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138272 Ave neighs/atom = 171.98 Neighbor list builds = 0 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 : 26 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.965 | 4.965 | 4.965 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26 0 -2812.912 0 -2812.912 -7503.5545 9438.3736 32 0 -2813.0356 0 -2813.0356 -1521.1059 9395.1337 Loop time of 0.063556 on 1 procs for 6 steps with 804 atoms 94.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2812.91195938 -2813.03533603 -2813.03564297 Force two-norm initial, final = 56.0522 1.26196 Force max component initial, final = 50.1808 1.17482 Final line search alpha, max atom move = 0.000351149 0.000412538 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062332 | 0.062332 | 0.062332 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009379 | | | 1.48 Nlocal: 804 ave 804 max 804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436 ave 5436 max 5436 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: 122840 ave 122840 max 122840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122840 Ave neighs/atom = 152.786 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 = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, bins = 7 20 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.61876 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) = 5.103 | 5.103 | 5.103 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2813.0356 0 -2813.0356 -1521.1059 Loop time of 9.53674e-07 on 1 procs for 0 steps with 804 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: 804 ave 804 max 804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436 ave 5436 max 5436 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: 125400 ave 125400 max 125400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125400 Ave neighs/atom = 155.97 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) = 5.103 | 5.103 | 5.103 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 -2813.0356 -2813.0356 25.50527 72.518322 5.0795505 -1521.1059 -1521.1059 -67.130206 -4696.6417 200.45409 2.3149673 485.18758 Loop time of 9.53674e-07 on 1 procs for 0 steps with 804 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: 804 ave 804 max 804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62700 ave 62700 max 62700 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 125400 ave 125400 max 125400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125400 Ave neighs/atom = 155.97 Neighbor list builds = 0 Dangerous builds = 0 804 -2813.03564296668 eV 2.31496729466611 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00