LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.52043 3.52043 3.52043 Created orthogonal box = (0 -51.743 0) to (18.2927 51.743 4.97863) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.74254 5.74883 4.97863 Created 434 atoms create_atoms CPU = 0.0007689 secs 434 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.74254 5.74883 4.97863 Created 434 atoms create_atoms CPU = 0.000609875 secs 434 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 = 5.9 ghost atom cutoff = 5.9 binsize = 2.95, bins = 7 36 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 5.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 856 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.9 ghost atom cutoff = 5.9 binsize = 2.95, bins = 7 36 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.9 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) = 4.577 | 4.577 | 4.577 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4918.6973 0 -4918.6973 -2632.3409 29 0 -4934.2539 0 -4934.2539 -9796.7386 Loop time of 7.52816 on 1 procs for 29 steps with 856 atoms 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4918.69730737 -4934.24927722 -4934.25388121 Force two-norm initial, final = 21.1667 0.244069 Force max component initial, final = 5.45449 0.0373454 Final line search alpha, max atom move = 1 0.0373454 Iterations, force evaluations = 29 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5219 | 7.5219 | 7.5219 | 0.0 | 99.92 Neigh | 0.0023489 | 0.0023489 | 0.0023489 | 0.0 | 0.03 Comm | 0.0023034 | 0.0023034 | 0.0023034 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0016 | | | 0.02 Nlocal: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4223 ave 4223 max 4223 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: 66276 ave 66276 max 66276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66276 Ave neighs/atom = 77.4252 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 29 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29 0 -4934.2539 0 -4934.2539 -9796.7386 9424.7295 34 0 -4934.3831 0 -4934.3831 -2046.9811 9387.7655 Loop time of 1.40818 on 1 procs for 5 steps with 856 atoms 70.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4934.25388121 -4934.38266862 -4934.38307803 Force two-norm initial, final = 76.2416 0.343398 Force max component initial, final = 66.6466 0.0465024 Final line search alpha, max atom move = 0.000209871 9.75953e-06 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.393 | 1.393 | 1.393 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01492 | | | 1.06 Nlocal: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4211 ave 4211 max 4211 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: 66268 ave 66268 max 66268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66268 Ave neighs/atom = 77.4159 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 = 5.9 ghost atom cutoff = 5.9 binsize = 2.95, bins = 7 36 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.9 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) = 4.715 | 4.715 | 4.715 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4934.3831 0 -4934.3831 -2046.9811 Loop time of 9.53674e-07 on 1 procs for 0 steps with 856 atoms 419.4% 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: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4237 ave 4237 max 4237 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: 66292 ave 66292 max 66292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66292 Ave neighs/atom = 77.4439 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) = 4.715 | 4.715 | 4.715 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 -4934.3831 -4934.3831 18.223519 103.486 4.9779252 -2046.9811 -2046.9811 3.1468703 -6141.0263 -3.0637634 2.2965023 480.37665 Loop time of 1.19209e-06 on 1 procs for 0 steps with 856 atoms 251.7% 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 | | 1.192e-06 | | |100.00 Nlocal: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4237 ave 4237 max 4237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33146 ave 33146 max 33146 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 66292 ave 66292 max 66292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66292 Ave neighs/atom = 77.4439 Neighbor list builds = 0 Dangerous builds = 0 856 -2079.79304232776 eV 2.29650226216835 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09