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 = 3.51847 3.51847 3.51847 Created orthogonal box = (0 -48.3745 0) to (13.1649 48.3745 8.61847) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.64211 5.37456 5.74565 Created 508 atoms create_atoms CPU = 0.000590086 secs 508 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.64211 5.37456 5.74565 Created 506 atoms create_atoms CPU = 0.00045681 secs 506 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 4 25 3 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 18 atoms, new total = 996 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 4 25 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 5.497 | 5.497 | 5.497 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4279.49 0 -4279.49 -670.869 105 0 -4311.984 0 -4311.984 -15116.331 Loop time of 0.902038 on 1 procs for 105 steps with 996 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 = -4279.49003758 -4311.98025902 -4311.98399104 Force two-norm initial, final = 55.0029 0.205703 Force max component initial, final = 14.8957 0.0297728 Final line search alpha, max atom move = 1 0.0297728 Iterations, force evaluations = 105 191 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88057 | 0.88057 | 0.88057 | 0.0 | 97.62 Neigh | 0.009778 | 0.009778 | 0.009778 | 0.0 | 1.08 Comm | 0.0073085 | 0.0073085 | 0.0073085 | 0.0 | 0.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00438 | | | 0.49 Nlocal: 996 ave 996 max 996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6529 ave 6529 max 6529 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: 197560 ave 197560 max 197560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197560 Ave neighs/atom = 198.353 Neighbor list builds = 2 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 : 105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.497 | 5.497 | 5.497 Mbytes Step Temp E_pair E_mol TotEng Press Volume 105 0 -4311.984 0 -4311.984 -15116.331 10977.297 109 0 -4312.18 0 -4312.18 -4723.6174 10924.41 Loop time of 0.023402 on 1 procs for 4 steps with 996 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 = -4311.98399104 -4312.17980311 -4312.1800053 Force two-norm initial, final = 115.477 0.383155 Force max component initial, final = 86.7708 0.103501 Final line search alpha, max atom move = 0.0005524 5.7174e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022518 | 0.022518 | 0.022518 | 0.0 | 96.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006816 | | | 2.91 Nlocal: 996 ave 996 max 996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6320 ave 6320 max 6320 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: 197736 ave 197736 max 197736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197736 Ave neighs/atom = 198.53 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 4 25 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 5.633 | 5.633 | 5.633 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4312.18 0 -4312.18 -4723.6174 Loop time of 9.53674e-07 on 1 procs for 0 steps with 996 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: 996 ave 996 max 996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6336 ave 6336 max 6336 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: 197784 ave 197784 max 197784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197784 Ave neighs/atom = 198.578 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) = 5.633 | 5.633 | 5.633 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 -4312.18 -4312.18 13.128491 96.749095 8.6007489 -4723.6174 -4723.6174 15.137491 -14187.305 1.3154128 2.2802263 479.28983 Loop time of 9.53674e-07 on 1 procs for 0 steps with 996 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: 996 ave 996 max 996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6336 ave 6336 max 6336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98892 ave 98892 max 98892 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197784 ave 197784 max 197784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197784 Ave neighs/atom = 198.578 Neighbor list builds = 0 Dangerous builds = 0 996 -4312.1800052959 eV 2.28022629720636 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01