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 = 3.14096 3.14096 3.14096 Created orthogonal box = (0 -54.0423 0) to (27.0196 54.0423 3.14096) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.38155 4.38155 3.14096 Created 298 atoms create_atoms CPU = 0.000377178 secs 298 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.38155 4.38155 3.14096 Created 298 atoms create_atoms CPU = 0.000211954 secs 298 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 = 11.5437 ghost atom cutoff = 11.5437 binsize = 5.77186, bins = 5 19 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 11.5437 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 588 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 = 11.5437 ghost atom cutoff = 11.5437 binsize = 5.77186, bins = 5 19 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.5437 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) = 5.372 | 5.372 | 5.372 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3797.9517 0 -3797.9517 45004.019 121 0 -3954.4299 0 -3954.4299 -8672.4199 Loop time of 2.47074 on 1 procs for 121 steps with 588 atoms 87.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3797.95174917 -3954.42602583 -3954.42992329 Force two-norm initial, final = 332.657 0.343911 Force max component initial, final = 108.948 0.0810894 Final line search alpha, max atom move = 0.717415 0.0581748 Iterations, force evaluations = 121 226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4362 | 2.4362 | 2.4362 | 0.0 | 98.60 Neigh | 0.0085001 | 0.0085001 | 0.0085001 | 0.0 | 0.34 Comm | 0.019804 | 0.019804 | 0.019804 | 0.0 | 0.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006213 | | | 0.25 Nlocal: 588 ave 588 max 588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 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: 239268 ave 239268 max 239268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239268 Ave neighs/atom = 406.918 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 : 121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step Temp E_pair E_mol TotEng Press Volume 121 0 -3954.4299 0 -3954.4299 -8672.4199 9172.872 155 0 -3958.3504 0 -3958.3504 25709.705 9059.3018 Loop time of 0.369927 on 1 procs for 34 steps with 588 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 = -3954.42992329 -3958.34681332 -3958.35036236 Force two-norm initial, final = 241.861 3.25104 Force max component initial, final = 235.236 1.55828 Final line search alpha, max atom move = 0.00017989 0.000280318 Iterations, force evaluations = 34 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35822 | 0.35822 | 0.35822 | 0.0 | 96.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0030959 | 0.0030959 | 0.0030959 | 0.0 | 0.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008615 | | | 2.33 Nlocal: 588 ave 588 max 588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10613 ave 10613 max 10613 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: 238884 ave 238884 max 238884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238884 Ave neighs/atom = 406.265 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 = 11.5437 ghost atom cutoff = 11.5437 binsize = 5.77186, bins = 5 19 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.5437 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) = 5.511 | 5.511 | 5.511 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3958.3504 0 -3958.3504 25709.705 Loop time of 1.90735e-06 on 1 procs for 0 steps with 588 atoms 209.7% 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 | | 1.907e-06 | | |100.00 Nlocal: 588 ave 588 max 588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10539 ave 10539 max 10539 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: 242024 ave 242024 max 242024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 242024 Ave neighs/atom = 411.605 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) = 5.511 | 5.511 | 5.511 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 -3958.3504 -3958.3504 27.427577 108.08462 3.0559299 25709.705 25709.705 -4.0905759 77401.334 -268.12722 2.571707 422.25531 Loop time of 1.90735e-06 on 1 procs for 0 steps with 588 atoms 157.3% 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: 588 ave 588 max 588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10539 ave 10539 max 10539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121012 ave 121012 max 121012 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 242024 ave 242024 max 242024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 242024 Ave neighs/atom = 411.605 Neighbor list builds = 0 Dangerous builds = 0 588 -3958.35036236343 eV 2.57170704527838 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02