LAMMPS (19 Mar 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 = 3.63909 3.63909 3.63909 Created orthogonal box = (0 -64.2827 0) to (37.1116 64.2827 6.30308) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.70947 5.76864 6.30308 Created 1250 atoms create_atoms CPU = 0.00155592 secs 1250 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.70947 5.76864 6.30308 Created 1250 atoms create_atoms CPU = 0.00148916 secs 1250 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 8 27 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 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 2484 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 8 27 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 12.01 | 12.01 | 12.01 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8102.5351 0 -8102.5351 2775.2314 39 0 -8125.9223 0 -8125.9223 -1553.4362 Loop time of 1.34221 on 1 procs for 39 steps with 2484 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8102.53512407 -8125.91501361 -8125.92234075 Force two-norm initial, final = 38.2104 0.221738 Force max component initial, final = 5.11774 0.0110202 Final line search alpha, max atom move = 1 0.0110202 Iterations, force evaluations = 39 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3111 | 1.3111 | 1.3111 | 0.0 | 97.68 Neigh | 0.020209 | 0.020209 | 0.020209 | 0.0 | 1.51 Comm | 0.0070539 | 0.0070539 | 0.0070539 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00381 | | | 0.28 Nlocal: 2484 ave 2484 max 2484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14752 ave 14752 max 14752 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: 789318 ave 789318 max 789318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789318 Ave neighs/atom = 317.761 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Setting up cg style minimization ... Unit style : metal Current step : 39 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.01 | 12.01 | 12.01 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39 0 -8125.9223 0 -8125.9223 -1553.4362 30073.684 41 0 -8125.9384 0 -8125.9384 -242.95592 30046.385 Loop time of 0.0933249 on 1 procs for 2 steps with 2484 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8125.92234075 -8125.93779056 -8125.93835675 Force two-norm initial, final = 43.2972 0.225085 Force max component initial, final = 38.6462 0.0266463 Final line search alpha, max atom move = 0.00020488 5.4593e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.091722 | 0.091722 | 0.091722 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001169 | | | 1.25 Nlocal: 2484 ave 2484 max 2484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14788 ave 14788 max 14788 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: 789288 ave 789288 max 789288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789288 Ave neighs/atom = 317.749 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 8 27 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 11.52 | 11.52 | 11.52 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8125.9384 0 -8125.9384 -242.95592 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2484 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: 2484 ave 2484 max 2484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14792 ave 14792 max 14792 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: 789334 ave 789334 max 789334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789334 Ave neighs/atom = 317.767 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) = 11.52 | 11.52 | 11.52 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 -8125.9384 -8125.9384 37.105584 128.56548 6.2983761 -242.95592 -242.95592 -1.4206426 -727.90264 0.45553318 2.2439605 978.99038 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2484 atoms 93.2% 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: 2484 ave 2484 max 2484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 394667 ave 394667 max 394667 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 789334 ave 789334 max 789334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789334 Ave neighs/atom = 317.767 Neighbor list builds = 0 Dangerous builds = 0 2484 -8125.93835675063 eV 2.24396053910511 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01