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 = 3.39012 3.39012 3.39012 Created orthogonal box = (0 -34.5759 0) to (29.9407 34.5759 5.87185) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.37397 5.31885 5.87185 Created 315 atoms create_atoms CPU = 0.000276804 secs 315 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.37397 5.31885 5.87185 Created 315 atoms create_atoms CPU = 0.000169992 secs 315 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 3 7 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 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 9 atoms, new total = 621 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 3 7 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 12.92 | 12.92 | 12.92 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15646.343 0 -15646.343 3686390.8 230 0 -22546.293 0 -22546.293 -264018.35 Loop time of 2.73893 on 1 procs for 230 steps with 621 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -15646.3427382 -22546.2730532 -22546.2932673 Force two-norm initial, final = 14195.3 2.2179 Force max component initial, final = 3514.68 0.425447 Final line search alpha, max atom move = 0.149598 0.0636463 Iterations, force evaluations = 230 411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5013 | 2.5013 | 2.5013 | 0.0 | 91.32 Neigh | 0.18095 | 0.18095 | 0.18095 | 0.0 | 6.61 Comm | 0.045742 | 0.045742 | 0.045742 | 0.0 | 1.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01093 | | | 0.40 Nlocal: 621 ave 621 max 621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18179 ave 18179 max 18179 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: 1.14792e+06 ave 1.14792e+06 max 1.14792e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1147920 Ave neighs/atom = 1848.5 Neighbor list builds = 8 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 : 230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.92 | 12.92 | 12.92 Mbytes Step Temp E_pair E_mol TotEng Press Volume 230 0 -22546.293 0 -22546.293 -264018.35 12157.411 240 0 -22562.488 0 -22562.488 -443176.59 12245.603 Loop time of 0.0829291 on 1 procs for 10 steps with 621 atoms 96.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -22546.2932673 -22562.4821493 -22562.4876242 Force two-norm initial, final = 3708.79 19.3482 Force max component initial, final = 3707.78 13.807 Final line search alpha, max atom move = 1.6066e-05 0.000221823 Iterations, force evaluations = 10 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078599 | 0.078599 | 0.078599 | 0.0 | 94.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011876 | 0.0011876 | 0.0011876 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003142 | | | 3.79 Nlocal: 621 ave 621 max 621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18179 ave 18179 max 18179 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: 1.14751e+06 ave 1.14751e+06 max 1.14751e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1147510 Ave neighs/atom = 1847.84 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 3 7 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 12.43 | 12.43 | 12.43 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -22562.488 0 -22562.488 -443176.59 Loop time of 1.90735e-06 on 1 procs for 0 steps with 621 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 | | 1.907e-06 | | |100.00 Nlocal: 621 ave 621 max 621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18195 ave 18195 max 18195 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: 1.13994e+06 ave 1.13994e+06 max 1.13994e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1139938 Ave neighs/atom = 1835.65 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) = 12.43 | 12.43 | 12.43 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 -22562.488 -22562.488 29.889325 69.151864 5.9246156 -443176.59 -443176.59 181.89069 -1331534.4 1822.6946 2.8232196 4596.2014 Loop time of 9.53674e-07 on 1 procs for 0 steps with 621 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: 621 ave 621 max 621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18195 ave 18195 max 18195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 569969 ave 569969 max 569969 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.13994e+06 ave 1.13994e+06 max 1.13994e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1139938 Ave neighs/atom = 1835.65 Neighbor list builds = 0 Dangerous builds = 0 621 -22562.4876242402 eV 2.82321958768665 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03