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 = 3.6063 3.6063 3.6063 Created orthogonal box = (0 -37.8268 0) to (46.3238 37.8268 8.8336) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.89576 5.50156 5.88907 Created 1321 atoms create_atoms CPU = 0.00176811 secs 1321 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.89576 5.50156 5.88907 Created 1321 atoms create_atoms CPU = 0.00150299 secs 1321 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 8 13 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 11.9775 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 38 atoms, new total = 2604 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 8 13 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 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) = 15.22 | 15.22 | 15.22 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10711.274 0 -10711.274 6400.5355 74 0 -10868.737 0 -10868.737 -15428.506 Loop time of 6.84176 on 1 procs for 74 steps with 2604 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 = -10711.2740288 -10868.7267241 -10868.7366124 Force two-norm initial, final = 89.3537 0.420755 Force max component initial, final = 13.6233 0.0630675 Final line search alpha, max atom move = 1 0.0630675 Iterations, force evaluations = 74 129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6591 | 6.6591 | 6.6591 | 0.0 | 97.33 Neigh | 0.15142 | 0.15142 | 0.15142 | 0.0 | 2.21 Comm | 0.01967 | 0.01967 | 0.01967 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01153 | | | 0.17 Nlocal: 2604 ave 2604 max 2604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16616 ave 16616 max 16616 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: 1.5844e+06 ave 1.5844e+06 max 1.5844e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584396 Ave neighs/atom = 608.447 Neighbor list builds = 3 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 : 74 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 15.22 | 15.22 | 15.22 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74 0 -10868.737 0 -10868.737 -15428.506 30957.924 82 0 -10870.461 0 -10870.461 -4460.2178 30752.834 Loop time of 0.520674 on 1 procs for 8 steps with 2604 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 = -10868.7366124 -10870.4546203 -10870.460544 Force two-norm initial, final = 477.545 0.95915 Force max component initial, final = 473.842 0.418398 Final line search alpha, max atom move = 5.15867e-05 2.15837e-05 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51497 | 0.51497 | 0.51497 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013759 | 0.0013759 | 0.0013759 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004326 | | | 0.83 Nlocal: 2604 ave 2604 max 2604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16745 ave 16745 max 16745 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: 1.58431e+06 ave 1.58431e+06 max 1.58431e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584310 Ave neighs/atom = 608.414 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 8 13 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 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) = 14.73 | 14.73 | 14.73 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10870.461 0 -10870.461 -4460.2178 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2604 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: 2604 ave 2604 max 2604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16755 ave 16755 max 16755 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: 1.59336e+06 ave 1.59336e+06 max 1.59336e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1593358 Ave neighs/atom = 611.889 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) = 14.73 | 14.73 | 14.73 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 -10870.461 -10870.461 45.985817 75.653654 8.8395738 -4460.2178 -4460.2178 -21.638846 -13338.25 -20.76494 2.3697472 2204.0482 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2604 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: 2604 ave 2604 max 2604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16755 ave 16755 max 16755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 796679 ave 796679 max 796679 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.59336e+06 ave 1.59336e+06 max 1.59336e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1593358 Ave neighs/atom = 611.889 Neighbor list builds = 0 Dangerous builds = 0 2604 -10870.4605440432 eV 2.36974719803232 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08