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 = 3.52733 3.52733 3.52733 Created orthogonal box = (0 -52.2032 0) to (42.6209 52.2032 8.64016) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.25463 5.00545 5.7601 Created 1755 atoms create_atoms CPU = 0.00164008 secs 1755 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.25463 5.00545 5.7601 Created 1755 atoms create_atoms CPU = 0.00147915 secs 1755 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 = 10.1329 ghost atom cutoff = 10.1329 binsize = 5.06647, bins = 9 21 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 10.1329 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 38 atoms, new total = 3472 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 = 10.1329 ghost atom cutoff = 10.1329 binsize = 5.06647, bins = 9 21 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.1329 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) = 14.21 | 14.21 | 14.21 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14354.989 0 -14354.989 4069.5017 50 0 -14466.793 0 -14466.793 -8721.8254 Loop time of 2.68137 on 1 procs for 50 steps with 3472 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14354.988589 -14466.7791644 -14466.7925224 Force two-norm initial, final = 75.0152 0.500902 Force max component initial, final = 11.1468 0.0532845 Final line search alpha, max atom move = 1 0.0532845 Iterations, force evaluations = 50 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6265 | 2.6265 | 2.6265 | 0.0 | 97.95 Neigh | 0.034451 | 0.034451 | 0.034451 | 0.0 | 1.28 Comm | 0.012243 | 0.012243 | 0.012243 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008174 | | | 0.30 Nlocal: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17322 ave 17322 max 17322 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: 1.31534e+06 ave 1.31534e+06 max 1.31534e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1315336 Ave neighs/atom = 378.841 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 : 50 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.21 | 14.21 | 14.21 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50 0 -14466.793 0 -14466.793 -8721.8254 38447.801 53 0 -14467.061 0 -14467.061 -2876.7195 38324.637 Loop time of 0.241244 on 1 procs for 3 steps with 3472 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 = -14466.7925224 -14467.0589472 -14467.0605268 Force two-norm initial, final = 233.959 0.570544 Force max component initial, final = 172.618 0.0665568 Final line search alpha, max atom move = 0.000102811 6.84277e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23754 | 0.23754 | 0.23754 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00089312 | 0.00089312 | 0.00089312 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002808 | | | 1.16 Nlocal: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17332 ave 17332 max 17332 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: 1.31753e+06 ave 1.31753e+06 max 1.31753e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1317530 Ave neighs/atom = 379.473 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 = 10.1329 ghost atom cutoff = 10.1329 binsize = 5.06647, bins = 9 21 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.1329 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) = 13.72 | 13.72 | 13.72 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14467.061 0 -14467.061 -2876.7195 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3472 atoms 314.6% 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: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17337 ave 17337 max 17337 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: 1.31813e+06 ave 1.31813e+06 max 1.31813e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1318130 Ave neighs/atom = 379.646 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) = 13.72 | 13.72 | 13.72 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 -14467.061 -14467.061 42.538864 104.40647 8.6290849 -2876.7195 -2876.7195 -2.1351113 -8625.2444 -2.7788686 2.2125985 1438.3782 Loop time of 2.14577e-06 on 1 procs for 0 steps with 3472 atoms 139.8% 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: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17337 ave 17337 max 17337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 659065 ave 659065 max 659065 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.31813e+06 ave 1.31813e+06 max 1.31813e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1318130 Ave neighs/atom = 379.646 Neighbor list builds = 0 Dangerous builds = 0 3472 -14467.0605268035 eV 2.21259847175354 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03