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 = 3.64065 3.64065 3.64065 Created orthogonal box = (0 -72.0848 0) to (44.1405 72.0848 8.91773) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.10468 5.14865 5.94515 Created 2358 atoms create_atoms CPU = 0.00122905 secs 2358 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.10468 5.14865 5.94515 Created 2358 atoms create_atoms CPU = 0.00111413 secs 2358 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1146) 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 = 10 31 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 48 atoms, new total = 4668 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 = 10 31 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) = 15.19 | 15.19 | 15.19 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15219.069 0 -15219.069 -1520.3237 22 0 -15244.603 0 -15244.603 -5881.8779 Loop time of 2.19222 on 1 procs for 22 steps with 4668 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 = -15219.0694906 -15244.5897634 -15244.6028489 Force two-norm initial, final = 45.7973 0.27381 Force max component initial, final = 9.55793 0.0100845 Final line search alpha, max atom move = 1 0.0100845 Iterations, force evaluations = 22 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1854 | 2.1854 | 2.1854 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0037808 | 0.0037808 | 0.0037808 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00301 | | | 0.14 Nlocal: 4668 ave 4668 max 4668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18590 ave 18590 max 18590 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: 1.47896e+06 ave 1.47896e+06 max 1.47896e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1478964 Ave neighs/atom = 316.83 Neighbor list builds = 0 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 : 22 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 15.19 | 15.19 | 15.19 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22 0 -15244.603 0 -15244.603 -5881.8779 56749.837 25 0 -15244.959 0 -15244.959 -758.9497 56550.278 Loop time of 0.340362 on 1 procs for 3 steps with 4668 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 = -15244.6028489 -15244.9583205 -15244.9589972 Force two-norm initial, final = 285.867 0.298963 Force max component initial, final = 203.279 0.0260786 Final line search alpha, max atom move = 0.000177715 4.63456e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33815 | 0.33815 | 0.33815 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00054574 | 0.00054574 | 0.00054574 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001669 | | | 0.49 Nlocal: 4668 ave 4668 max 4668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18662 ave 18662 max 18662 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: 1.48288e+06 ave 1.48288e+06 max 1.48288e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1482876 Ave neighs/atom = 317.668 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 = 10 31 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) = 14.71 | 14.71 | 14.71 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15244.959 0 -15244.959 -758.9497 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4668 atoms 209.7% 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 | | 9.537e-07 | | |100.00 Nlocal: 4668 ave 4668 max 4668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18872 ave 18872 max 18872 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: 1.4831e+06 ave 1.4831e+06 max 1.4831e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1483104 Ave neighs/atom = 317.717 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) = 14.71 | 14.71 | 14.71 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 -15244.959 -15244.959 44.056287 144.16951 8.9033496 -758.9497 -758.9497 -0.53059075 -2275.5808 -0.73766558 2.2279899 1747.7182 Loop time of 2.14577e-06 on 1 procs for 0 steps with 4668 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: 4668 ave 4668 max 4668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18872 ave 18872 max 18872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 741552 ave 741552 max 741552 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.4831e+06 ave 1.4831e+06 max 1.4831e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1483104 Ave neighs/atom = 317.717 Neighbor list builds = 0 Dangerous builds = 0 4668 -15244.9589971728 eV 2.22798993628995 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03