LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.21072 4.21072 4.21072 Created orthogonal box = (0 -77.646 0) to (38.8209 77.646 4.21072) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.02388 5.02388 4.21072 Created 681 atoms create_atoms CPU = 0.000309944 secs 681 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.02388 5.02388 4.21072 Created 681 atoms create_atoms CPU = 0.000159025 secs 681 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 9 35 1 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 9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 11 atoms, new total = 1351 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 9 35 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 5.498 | 5.498 | 5.498 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5016.4297 0 -5016.4297 2167.36 406 0 -5030.3849 0 -5030.3849 -461.08954 Loop time of 4.35951 on 1 procs for 406 steps with 1351 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 = -5016.42966814 -5030.3848815 -5030.3848815 Force two-norm initial, final = 25.4522 5.66842e-07 Force max component initial, final = 6.47151 1.79253e-07 Final line search alpha, max atom move = 1 1.79253e-07 Iterations, force evaluations = 406 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2743 | 4.2743 | 4.2743 | 0.0 | 98.05 Neigh | 0.011614 | 0.011614 | 0.011614 | 0.0 | 0.27 Comm | 0.048517 | 0.048517 | 0.048517 | 0.0 | 1.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02509 | | | 0.58 Nlocal: 1351 ave 1351 max 1351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10160 ave 10160 max 10160 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: 234604 ave 234604 max 234604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 234604 Ave neighs/atom = 173.652 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 : 406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.506 | 5.506 | 5.506 Mbytes Step Temp E_pair E_mol TotEng Press Volume 406 0 -5030.3849 0 -5030.3849 -461.08954 25384.646 1406 0 -5030.3909 0 -5030.3909 55.915091 25350.691 Loop time of 10.9257 on 1 procs for 1000 steps with 1351 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -5030.3848815 -5030.39090113 -5030.39090114 Force two-norm initial, final = 12.6972 0.00201322 Force max component initial, final = 9.00505 0.00168102 Final line search alpha, max atom move = 1 0.00168102 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.443 | 10.443 | 10.443 | 0.0 | 95.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11344 | 0.11344 | 0.11344 | 0.0 | 1.04 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3696 | | | 3.38 Nlocal: 1351 ave 1351 max 1351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10725 ave 10725 max 10725 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: 234610 ave 234610 max 234610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 234610 Ave neighs/atom = 173.657 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 9 35 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 5.644 | 5.644 | 5.644 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5030.3909 0 -5030.3909 55.915091 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1351 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: 1351 ave 1351 max 1351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10727 ave 10727 max 10727 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: 234660 ave 234660 max 234660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 234660 Ave neighs/atom = 173.694 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.644 | 5.644 | 5.644 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 -5030.3909 -5030.3909 38.794155 155.29205 4.207986 55.915091 55.915091 -0.048597683 167.90004 -0.1061721 2.7253939 835.82608 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1351 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: 1351 ave 1351 max 1351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10727 ave 10727 max 10727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 117330 ave 117330 max 117330 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 234660 ave 234660 max 234660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 234660 Ave neighs/atom = 173.694 Neighbor list builds = 0 Dangerous builds = 0 1351 -4900.62845895531 eV 2.72539393882715 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:15