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 = 4.04093 4.04093 4.04093 Created orthogonal box = (0 -40.4133 0) to (4.04093 40.4133 4.04093) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.04093 4.04093 4.04093 Created 42 atoms create_atoms CPU = 0.000155926 secs 42 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.04093 4.04093 4.04093 Created 42 atoms create_atoms CPU = 2.19345e-05 secs 42 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 1 17 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 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 80 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 1 17 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 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) = 4.443 | 4.443 | 4.443 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -308.57693 0 -308.57693 14276.93 125 0 -312.4119 0 -312.4119 -81.059513 Loop time of 0.162843 on 1 procs for 125 steps with 80 atoms 98.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -308.576930265 -312.411899276 -312.411899276 Force two-norm initial, final = 9.90575 2.44196e-06 Force max component initial, final = 3.32381 5.13471e-07 Final line search alpha, max atom move = 1 5.13471e-07 Iterations, force evaluations = 125 245 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15683 | 0.15683 | 0.15683 | 0.0 | 96.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0048244 | 0.0048244 | 0.0048244 | 0.0 | 2.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001187 | | | 0.73 Nlocal: 80 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3448 ave 3448 max 3448 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: 19848 ave 19848 max 19848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19848 Ave neighs/atom = 248.1 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 : 125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.443 | 4.443 | 4.443 Mbytes Step Temp E_pair E_mol TotEng Press Volume 125 0 -312.4119 0 -312.4119 -81.059513 1319.8247 465 0 -312.4119 0 -312.4119 -24.328924 1319.7324 Loop time of 0.467394 on 1 procs for 340 steps with 80 atoms 100.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -312.411899276 -312.411901093 -312.411901093 Force two-norm initial, final = 0.0734451 3.15025e-12 Force max component initial, final = 0.0519335 2.52837e-12 Final line search alpha, max atom move = 1 2.52837e-12 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42532 | 0.42532 | 0.42532 | 0.0 | 91.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01112 | 0.01112 | 0.01112 | 0.0 | 2.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03096 | | | 6.62 Nlocal: 80 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2885 ave 2885 max 2885 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: 19840 ave 19840 max 19840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19840 Ave neighs/atom = 248 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 1 17 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 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) = 4.576 | 4.576 | 4.576 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -312.4119 0 -312.4119 -24.328924 Loop time of 9.53674e-07 on 1 procs for 0 steps with 80 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: 80 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2885 ave 2885 max 2885 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: 19840 ave 19840 max 19840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19840 Ave neighs/atom = 248 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) = 4.576 | 4.576 | 4.576 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 -312.4119 -312.4119 4.0407851 80.826611 4.0407851 -24.328924 -24.328924 -3.0693741e-09 -72.986772 -1.2224783e-09 2.8572665 4.0979855e-24 Loop time of 9.53674e-07 on 1 procs for 0 steps with 80 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: 80 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2885 ave 2885 max 2885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9920 ave 9920 max 9920 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19840 ave 19840 max 19840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19840 Ave neighs/atom = 248 Neighbor list builds = 0 Dangerous builds = 0 80 -312.411901092817 eV 2.85726653536791 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00