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 = 3.31169 3.31169 3.31169 Created orthogonal box = (0 -33.1202 0) to (16.5584 33.1202 3.31169) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.63636 4.63636 3.31169 Created 202 atoms create_atoms CPU = 0.000136852 secs 202 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.63636 4.63636 3.31169 Created 202 atoms create_atoms CPU = 8.10623e-05 secs 202 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 5 18 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 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 14 atoms, new total = 390 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 5 18 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.484 | 4.484 | 4.484 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1491.466 0 -1491.466 13020.875 282 0 -1514.2045 0 -1514.2045 69927.012 Loop time of 1.10079 on 1 procs for 282 steps with 390 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 = -1491.46596329 -1514.20314175 -1514.20445571 Force two-norm initial, final = 40.7441 0.207143 Force max component initial, final = 15.9066 0.0218755 Final line search alpha, max atom move = 0.998961 0.0218528 Iterations, force evaluations = 282 557 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.074 | 1.074 | 1.074 | 0.0 | 97.56 Neigh | 0.003813 | 0.003813 | 0.003813 | 0.0 | 0.35 Comm | 0.015735 | 0.015735 | 0.015735 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007258 | | | 0.66 Nlocal: 390 ave 390 max 390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4617 ave 4617 max 4617 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: 74848 ave 74848 max 74848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74848 Ave neighs/atom = 191.918 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 : 282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.485 | 4.485 | 4.485 Mbytes Step Temp E_pair E_mol TotEng Press Volume 282 0 -1514.2045 0 -1514.2045 69927.012 3632.3822 1282 0 -1568.4886 0 -1568.4886 13506.619 4377.9516 Loop time of 2.11155 on 1 procs for 1000 steps with 390 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -1514.20445571 -1568.46734245 -1568.48862537 Force two-norm initial, final = 175.773 7.76613 Force max component initial, final = 132.367 6.8192 Final line search alpha, max atom move = 0.000474137 0.00323324 Iterations, force evaluations = 1000 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0012 | 2.0012 | 2.0012 | 0.0 | 94.77 Neigh | 0.0019059 | 0.0019059 | 0.0019059 | 0.0 | 0.09 Comm | 0.025638 | 0.025638 | 0.025638 | 0.0 | 1.21 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.08284 | | | 3.92 Nlocal: 390 ave 390 max 390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4065 ave 4065 max 4065 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: 60812 ave 60812 max 60812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60812 Ave neighs/atom = 155.928 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 5 18 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.608 | 4.608 | 4.608 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1568.4886 0 -1568.4886 13506.619 Loop time of 9.53674e-07 on 1 procs for 0 steps with 390 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: 390 ave 390 max 390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4160 ave 4160 max 4160 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: 62312 ave 62312 max 62312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62312 Ave neighs/atom = 159.774 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) = 4.608 | 4.608 | 4.608 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 -1568.4886 -1568.4886 16.855003 66.240377 3.921203 13506.619 13506.619 -729.51318 44204.27 -2954.9001 2.2762041 746.72099 Loop time of 9.53674e-07 on 1 procs for 0 steps with 390 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: 390 ave 390 max 390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4160 ave 4160 max 4160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31156 ave 31156 max 31156 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62312 ave 62312 max 62312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62312 Ave neighs/atom = 159.774 Neighbor list builds = 0 Dangerous builds = 0 390 -1568.48862537325 eV 2.27620413051966 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03