LAMMPS (24 Dec 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 = 2.8636458 2.8636458 2.8636458 Created orthogonal box = (0.0000000 -33.398425 0.0000000) to (11.807114 33.398425 4.0498067) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.8617528 4.9111120 4.0498067 Created 138 atoms create_atoms CPU = 0.000 seconds 138 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.8617528 4.9111120 4.0498067 Created 138 atoms create_atoms CPU = 0.000 seconds 138 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 4 20 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 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 270 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 4 20 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.426 | 4.426 | 4.426 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1124.6773 0 -1124.6773 28599.076 42 0 -1151.6806 0 -1151.6806 -3137.6756 Loop time of 0.997682 on 1 procs for 42 steps with 270 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1124.67732016123 -1151.67964071236 -1151.68061508718 Force two-norm initial, final = 58.292058 0.10328598 Force max component initial, final = 14.630803 0.026513506 Final line search alpha, max atom move = 1.0000000 0.026513506 Iterations, force evaluations = 42 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99538 | 0.99538 | 0.99538 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014221 | 0.0014221 | 0.0014221 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008759 | | | 0.09 Nlocal: 270.000 ave 270 max 270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2834.00 ave 2834 max 2834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 30032.0 ave 30032 max 30032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30032 Ave neighs/atom = 111.22963 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Setting up cg style minimization ... Unit style : metal Current step : 42 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.426 | 4.426 | 4.426 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42 0 -1151.6806 0 -1151.6806 -3137.6756 3193.9935 45 0 -1151.6938 0 -1151.6938 -1067.8041 3190.0896 Loop time of 0.0745676 on 1 procs for 3 steps with 270 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 = -1151.68061508718 -1151.69347027109 -1151.69381388183 Force two-norm initial, final = 11.574071 0.68321876 Force max component initial, final = 11.530220 0.64043213 Final line search alpha, max atom move = 0.00055711136 0.00035679201 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.074229 | 0.074229 | 0.074229 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 8.05e-05 | 8.05e-05 | 8.05e-05 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002577 | | | 0.35 Nlocal: 270.000 ave 270 max 270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2522.00 ave 2522 max 2522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 30152.0 ave 30152 max 30152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30152 Ave neighs/atom = 111.67407 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 4 20 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.562 | 4.562 | 4.562 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1151.6938 0 -1151.6938 -1067.8041 Loop time of 2.30002e-06 on 1 procs for 0 steps with 270 atoms 173.9% 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 | | 2.3e-06 | | |100.00 Nlocal: 270.000 ave 270 max 270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2522.00 ave 2522 max 2522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 30156.0 ave 30156 max 30156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30156 Ave neighs/atom = 111.68889 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) = 4.562 | 4.562 | 4.562 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 -1151.6938 -1151.6938 11.817586 66.79685 4.0412724 -1067.8041 -1067.8041 -105.2652 -2777.1772 -320.96998 2.282676 204.70902 Loop time of 2.30002e-06 on 1 procs for 0 steps with 270 atoms 173.9% 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 | | 2.3e-06 | | |100.00 Nlocal: 270.000 ave 270 max 270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2522.00 ave 2522 max 2522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15078.0 ave 15078 max 15078 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 30156.0 ave 30156 max 30156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30156 Ave neighs/atom = 111.68889 Neighbor list builds = 0 Dangerous builds = 0 270 -1151.69381388183 eV 2.28267595682995 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01