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 = 4.0398 4.0398 4.0398 Created orthogonal box = (0 -59.7876 0) to (48.8131 59.7876 9.89544) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.01805 5.73267 6.59696 Created 1759 atoms create_atoms CPU = 0.00136518 secs 1759 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.01805 5.73267 6.59696 Created 1759 atoms create_atoms CPU = 0.00116205 secs 1759 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 = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, 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 11.7794 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 46 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 = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 9 21 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7794 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) = 14.6 | 14.6 | 14.6 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9882.9347 0 -9882.9347 1878.2787 53 0 -9968.3608 0 -9968.3608 -3930.5413 Loop time of 3.50815 on 1 procs for 53 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 = -9882.934707 -9968.35156724 -9968.36082104 Force two-norm initial, final = 44.2363 0.300563 Force max component initial, final = 5.77175 0.025122 Final line search alpha, max atom move = 1 0.025122 Iterations, force evaluations = 53 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4485 | 3.4485 | 3.4485 | 0.0 | 98.30 Neigh | 0.036402 | 0.036402 | 0.036402 | 0.0 | 1.04 Comm | 0.014019 | 0.014019 | 0.014019 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009272 | | | 0.26 Nlocal: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17565 ave 17565 max 17565 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: 1.42853e+06 ave 1.42853e+06 max 1.42853e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1428534 Ave neighs/atom = 411.444 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 : 53 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.6 | 14.6 | 14.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53 0 -9968.3608 0 -9968.3608 -3930.5413 57758.053 56 0 -9968.5539 0 -9968.5539 -1334.0232 57557.759 Loop time of 0.214941 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 = -9968.36082103 -9968.55289922 -9968.55388883 Force two-norm initial, final = 156.341 0.325161 Force max component initial, final = 113.422 0.024129 Final line search alpha, max atom move = 0.000171104 4.12857e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21165 | 0.21165 | 0.21165 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 0.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002504 | | | 1.17 Nlocal: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17569 ave 17569 max 17569 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: 1.3587e+06 ave 1.3587e+06 max 1.3587e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1358700 Ave neighs/atom = 391.331 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 = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 9 21 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7794 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) = 14.11 | 14.11 | 14.11 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9968.5539 0 -9968.5539 -1334.0232 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: 17569 ave 17569 max 17569 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: 1.40134e+06 ave 1.40134e+06 max 1.40134e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1401340 Ave neighs/atom = 403.612 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) = 14.11 | 14.11 | 14.11 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 -9968.5539 -9968.5539 48.714235 119.57519 9.8811363 -1334.0232 -1334.0232 -0.48567035 -4001.269 -0.31510781 2.5224655 1887.0762 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: 17569 ave 17569 max 17569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 700670 ave 700670 max 700670 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.40134e+06 ave 1.40134e+06 max 1.40134e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1401340 Ave neighs/atom = 403.612 Neighbor list builds = 0 Dangerous builds = 0 3472 -9968.55388883265 eV 2.52246548497818 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04