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 = 3.52 3.52 3.52 Created orthogonal box = (0 -41.6527 0) to (51.0097 41.6527 8.62221) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.82968 5.3549 5.74814 Created 1689 atoms create_atoms CPU = 0.000830173 secs 1689 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.82968 5.3549 5.74814 Created 1689 atoms create_atoms CPU = 0.000706196 secs 1689 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 14 22 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 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 66 atoms, new total = 3312 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 14 22 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 6.976 | 6.976 | 6.976 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14560.906 0 -14560.906 9632.646 57 0 -14681.238 0 -14681.238 -13523.321 Loop time of 1.18952 on 1 procs for 57 steps with 3312 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 = -14560.9056653 -14681.2271246 -14681.2384565 Force two-norm initial, final = 93.9852 0.373968 Force max component initial, final = 10.47 0.0316366 Final line search alpha, max atom move = 1 0.0316366 Iterations, force evaluations = 57 104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.164 | 1.164 | 1.164 | 0.0 | 97.85 Neigh | 0.011289 | 0.011289 | 0.011289 | 0.0 | 0.95 Comm | 0.0068901 | 0.0068901 | 0.0068901 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007359 | | | 0.62 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10574 ave 10574 max 10574 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: 571718 ave 571718 max 571718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 571718 Ave neighs/atom = 172.62 Neighbor list builds = 1 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 : 57 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.979 | 6.979 | 6.979 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57 0 -14681.238 0 -14681.238 -13523.321 36639.062 61 0 -14681.98 0 -14681.98 -3645.5348 36435.426 Loop time of 0.0557749 on 1 procs for 4 steps with 3312 atoms 107.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14681.2384565 -14681.9761715 -14681.9801599 Force two-norm initial, final = 373.631 7.43208 Force max component initial, final = 289.852 7.41367 Final line search alpha, max atom move = 4.11288e-05 0.000304915 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05417 | 0.05417 | 0.05417 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001265 | | | 2.27 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10978 ave 10978 max 10978 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: 573696 ave 573696 max 573696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573696 Ave neighs/atom = 173.217 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 14 22 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 7.117 | 7.117 | 7.117 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14681.98 0 -14681.98 -3645.5348 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3312 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: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10998 ave 10998 max 10998 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: 574036 ave 574036 max 574036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574036 Ave neighs/atom = 173.32 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) = 7.117 | 7.117 | 7.117 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 -14681.98 -14681.98 50.895457 83.305467 8.5935247 -3645.5348 -3645.5348 325.27174 -11249.067 -12.808879 2.3549096 1590.0832 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3312 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: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10998 ave 10998 max 10998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 287018 ave 287018 max 287018 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574036 ave 574036 max 574036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574036 Ave neighs/atom = 173.32 Neighbor list builds = 0 Dangerous builds = 0 3312 -14561.2504186788 eV 2.35490964185383 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01