LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.70048 3.70048 3.70048 Created orthogonal box = (0 -65.3671 0) to (37.7376 65.3671 6.40941) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.80578 5.86595 6.40941 Created 1250 atoms create_atoms CPU = 0.000438929 secs 1250 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.80578 5.86595 6.40941 Created 1250 atoms create_atoms CPU = 0.000391006 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 10 34 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 7.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 2472 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 10 34 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.8 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) = 6.147 | 6.147 | 6.147 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9795.0156 0 -9795.0156 2127.7296 546 0 -9940.1908 0 -9940.1908 -77672.749 Loop time of 12.6622 on 1 procs for 546 steps with 2472 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 = -9795.01562084 -9940.18627138 -9940.19082775 Force two-norm initial, final = 82.0302 0.280913 Force max component initial, final = 18.9468 0.0782034 Final line search alpha, max atom move = 1 0.0782034 Iterations, force evaluations = 546 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.404 | 12.404 | 12.404 | 0.0 | 97.96 Neigh | 0.11785 | 0.11785 | 0.11785 | 0.0 | 0.93 Comm | 0.085373 | 0.085373 | 0.085373 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05548 | | | 0.44 Nlocal: 2472 ave 2472 max 2472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10897 ave 10897 max 10897 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: 385278 ave 385278 max 385278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385278 Ave neighs/atom = 155.857 Neighbor list builds = 12 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 : 546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.147 | 6.147 | 6.147 Mbytes Step Temp E_pair E_mol TotEng Press Volume 546 0 -9940.1908 0 -9940.1908 -77672.749 31621.451 581 0 -9977.2373 0 -9977.2373 -13674.394 30167.035 Loop time of 0.509397 on 1 procs for 35 steps with 2472 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9940.19082775 -9977.22926164 -9977.23725281 Force two-norm initial, final = 2128.03 6.94335 Force max component initial, final = 1751.61 1.90678 Final line search alpha, max atom move = 8.25852e-05 0.000157472 Iterations, force evaluations = 35 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48511 | 0.48511 | 0.48511 | 0.0 | 95.23 Neigh | 0.011765 | 0.011765 | 0.011765 | 0.0 | 2.31 Comm | 0.0027523 | 0.0027523 | 0.0027523 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009773 | | | 1.92 Nlocal: 2472 ave 2472 max 2472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11145 ave 11145 max 11145 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: 393992 ave 393992 max 393992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 393992 Ave neighs/atom = 159.382 Neighbor list builds = 1 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 10 34 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.8 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) = 6.662 | 6.662 | 6.662 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9977.2373 0 -9977.2373 -13674.394 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2472 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: 2472 ave 2472 max 2472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11174 ave 11174 max 11174 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: 395146 ave 395146 max 395146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 395146 Ave neighs/atom = 159.849 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) = 6.662 | 6.662 | 6.662 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 -9977.2373 -9977.2373 36.431443 130.73426 6.3338363 -13674.394 -13674.394 97.76453 -41035.532 -85.415316 2.1955757 4741.5415 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2472 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: 2472 ave 2472 max 2472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11174 ave 11174 max 11174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 197573 ave 197573 max 197573 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 395146 ave 395146 max 395146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 395146 Ave neighs/atom = 159.849 Neighbor list builds = 0 Dangerous builds = 0 2472 -9977.23725281479 eV 2.19557570956212 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:13