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 = 4.08165 4.08165 4.08165 Created orthogonal box = (0 -49.4915 0) to (40.4063 49.4915 9.99797) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.77233 5.72304 6.66531 Created 1184 atoms create_atoms CPU = 0.000351906 secs 1184 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.77233 5.72304 6.66531 Created 1184 atoms create_atoms CPU = 0.000255823 secs 1184 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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 7 17 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 12.1025 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 48 atoms, new total = 2320 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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 7 17 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1025 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) = 8.54 | 8.54 | 8.54 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8257.1467 0 -8257.1467 -1392.728 73 0 -8285.0987 0 -8285.0987 -6907.9012 Loop time of 3.5879 on 1 procs for 73 steps with 2320 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8257.14673662 -8285.09102651 -8285.09871867 Force two-norm initial, final = 19.2505 0.162517 Force max component initial, final = 3.43062 0.0151198 Final line search alpha, max atom move = 1 0.0151198 Iterations, force evaluations = 73 137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5215 | 3.5215 | 3.5215 | 0.0 | 98.15 Neigh | 0.045885 | 0.045885 | 0.045885 | 0.0 | 1.28 Comm | 0.013246 | 0.013246 | 0.013246 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00723 | | | 0.20 Nlocal: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13454 ave 13454 max 13454 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: 985360 ave 985360 max 985360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 985360 Ave neighs/atom = 424.724 Neighbor list builds = 2 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 : 73 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.924 | 8.924 | 8.924 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73 0 -8285.0987 0 -8285.0987 -6907.9012 39987.293 77 0 -8285.5926 0 -8285.5926 -1166.6049 39740.019 Loop time of 0.175735 on 1 procs for 4 steps with 2320 atoms 102.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8285.09871867 -8285.59140576 -8285.59262406 Force two-norm initial, final = 224.442 0.416829 Force max component initial, final = 161.956 0.278316 Final line search alpha, max atom move = 0.000123322 3.43225e-05 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17358 | 0.17358 | 0.17358 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00052977 | 0.00052977 | 0.00052977 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001627 | | | 0.93 Nlocal: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13577 ave 13577 max 13577 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: 985808 ave 985808 max 985808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 985808 Ave neighs/atom = 424.917 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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 7 17 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1025 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) = 9.064 | 9.064 | 9.064 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8285.5926 0 -8285.5926 -1166.6049 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2320 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: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13802 ave 13802 max 13802 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: 986656 ave 986656 max 986656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 986656 Ave neighs/atom = 425.283 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) = 9.064 | 9.064 | 9.064 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 -8285.5926 -8285.5926 40.283331 98.983035 9.966483 -1166.6049 -1166.6049 -11.186567 -3498.2559 9.6277586 2.54666 1865.8985 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2320 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 | | 1.907e-06 | | |100.00 Nlocal: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13802 ave 13802 max 13802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 493328 ave 493328 max 493328 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 986656 ave 986656 max 986656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 986656 Ave neighs/atom = 425.283 Neighbor list builds = 0 Dangerous builds = 0 2320 -8285.59262405582 eV 2.54665996188283 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04