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 = 4.03204 4.03204 4.03204 Created orthogonal box = (0 -50.5253 0) to (50.5213 50.5253 4.03204) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.47046 5.47046 4.03204 Created 630 atoms create_atoms CPU = 0.000300884 secs 630 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.47046 5.47046 4.03204 Created 630 atoms create_atoms CPU = 0.000183821 secs 630 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 = 8.68 ghost atom cutoff = 8.68 binsize = 4.34, bins = 12 24 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 8.68 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 22 atoms, new total = 1238 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 = 8.68 ghost atom cutoff = 8.68 binsize = 4.34, bins = 12 24 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.68 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) = 5.452 | 5.452 | 5.452 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4124.529 0 -4124.529 1582.9911 310 0 -4144.8153 0 -4144.8153 -4695.2631 Loop time of 2.76236 on 1 procs for 310 steps with 1238 atoms 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4124.52902019 -4144.81529047 -4144.81529047 Force two-norm initial, final = 27.2889 9.24796e-07 Force max component initial, final = 5.60826 1.13728e-07 Final line search alpha, max atom move = 1 1.13728e-07 Iterations, force evaluations = 310 611 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7082 | 2.7082 | 2.7082 | 0.0 | 98.04 Neigh | 0.010091 | 0.010091 | 0.010091 | 0.0 | 0.37 Comm | 0.027836 | 0.027836 | 0.027836 | 0.0 | 1.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0162 | | | 0.59 Nlocal: 1238 ave 1238 max 1238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8492 ave 8492 max 8492 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: 213308 ave 213308 max 213308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213308 Ave neighs/atom = 172.3 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 : 310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.452 | 5.452 | 5.452 Mbytes Step Temp E_pair E_mol TotEng Press Volume 310 0 -4144.8153 0 -4144.8153 -4695.2631 20584.401 1310 0 -4144.946 0 -4144.946 -977.74878 20490.044 Loop time of 9.58052 on 1 procs for 1000 steps with 1238 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 = -4144.81529047 -4144.94601733 -4144.94601733 Force two-norm initial, final = 77.3513 0.00772881 Force max component initial, final = 61.1743 0.0039211 Final line search alpha, max atom move = 0.165745 0.000649902 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1941 | 9.1941 | 9.1941 | 0.0 | 95.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086526 | 0.086526 | 0.086526 | 0.0 | 0.90 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2999 | | | 3.13 Nlocal: 1238 ave 1238 max 1238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8472 ave 8472 max 8472 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: 213504 ave 213504 max 213504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213504 Ave neighs/atom = 172.459 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 = 8.68 ghost atom cutoff = 8.68 binsize = 4.34, bins = 12 24 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.68 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) = 5.59 | 5.59 | 5.59 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4144.946 0 -4144.946 -977.74878 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1238 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: 1238 ave 1238 max 1238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8467 ave 8467 max 8467 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: 213744 ave 213744 max 213744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213744 Ave neighs/atom = 172.653 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) = 5.59 | 5.59 | 5.59 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 -4144.946 -4144.946 50.365463 101.05065 4.0259737 -977.74878 -977.74878 0.23088057 -2933.7834 0.30614122 2.5521034 989.57238 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1238 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: 1238 ave 1238 max 1238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8467 ave 8467 max 8467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106872 ave 106872 max 106872 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213744 ave 213744 max 213744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213744 Ave neighs/atom = 172.653 Neighbor list builds = 0 Dangerous builds = 0 1238 -4144.94601733138 eV 2.55210342351357 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:12