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 -42.674 0) to (52.2603 42.674 8.8336) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9726 5.48619 5.88907 Created 1687 atoms create_atoms CPU = 0.00223684 secs 1687 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9726 5.48619 5.88907 Created 1687 atoms create_atoms CPU = 0.00202203 secs 1687 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 = 9 15 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 62 atoms, new total = 3312 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 = 9 15 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) = 16.93 | 16.93 | 16.93 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13661.121 0 -13661.121 2998.3409 60 0 -13840.81 0 -13840.81 -17566.083 Loop time of 7.59931 on 1 procs for 60 steps with 3312 atoms 89.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13661.1209379 -13840.7974857 -13840.8100522 Force two-norm initial, final = 74.5185 0.462265 Force max component initial, final = 8.04715 0.0350529 Final line search alpha, max atom move = 1 0.0350529 Iterations, force evaluations = 60 104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4329 | 7.4329 | 7.4329 | 0.0 | 97.81 Neigh | 0.13617 | 0.13617 | 0.13617 | 0.0 | 1.79 Comm | 0.019037 | 0.019037 | 0.019037 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01122 | | | 0.15 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19761 ave 19761 max 19761 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: 2.01476e+06 ave 2.01476e+06 max 2.01476e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2014758 Ave neighs/atom = 608.321 Neighbor list builds = 2 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 : 60 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 16.93 | 16.93 | 16.93 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60 0 -13840.81 0 -13840.81 -17566.083 39400.568 66 0 -13842.496 0 -13842.496 -4309.3139 39087.511 Loop time of 0.658432 on 1 procs for 6 steps with 3312 atoms 95.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13840.8100522 -13842.4952892 -13842.495778 Force two-norm initial, final = 576.841 0.650611 Force max component initial, final = 479.317 0.0685363 Final line search alpha, max atom move = 0.000145021 9.9392e-06 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65192 | 0.65192 | 0.65192 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015235 | 0.0015235 | 0.0015235 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004986 | | | 0.76 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19753 ave 19753 max 19753 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: 2.01641e+06 ave 2.01641e+06 max 2.01641e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2016408 Ave neighs/atom = 608.819 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 = 9 15 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) = 16.44 | 16.44 | 16.44 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13842.496 0 -13842.496 -4309.3139 Loop time of 2.14577e-06 on 1 procs for 0 steps with 3312 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: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19787 ave 19787 max 19787 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: 2.03117e+06 ave 2.03117e+06 max 2.03117e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2031166 Ave neighs/atom = 613.275 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) = 16.44 | 16.44 | 16.44 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 -13842.496 -13842.496 51.998138 85.347908 8.8075952 -4309.3139 -4309.3139 1.0527828 -12926.194 -2.8009977 2.4138012 2251.355 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3312 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: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19787 ave 19787 max 19787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.01558e+06 ave 1.01558e+06 max 1.01558e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.03117e+06 ave 2.03117e+06 max 2.03117e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2031166 Ave neighs/atom = 613.275 Neighbor list builds = 0 Dangerous builds = 0 3312 -13842.4957780203 eV 2.41380117109045 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09