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 = 3.49213 3.49213 3.49213 Created orthogonal box = (0 -42.3433 0) to (34.5703 42.3433 8.55393) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.93861 4.89644 5.70262 Created 1184 atoms create_atoms CPU = 0.000310183 secs 1184 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.93861 4.89644 5.70262 Created 1184 atoms create_atoms CPU = 0.000218868 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 = 7.998 ghost atom cutoff = 7.998 binsize = 3.999, bins = 9 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 7.998 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 = 7.998 ghost atom cutoff = 7.998 binsize = 3.999, bins = 9 22 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.998 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) = 6.508 | 6.508 | 6.508 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7657.4114 0 -7657.4114 -1781.1386 42 0 -7679.0114 0 -7679.0114 -8572.823 Loop time of 0.75596 on 1 procs for 42 steps with 2320 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7657.4113589 -7679.00542206 -7679.01135952 Force two-norm initial, final = 22.306 0.198413 Force max component initial, final = 4.2717 0.0202749 Final line search alpha, max atom move = 1 0.0202749 Iterations, force evaluations = 42 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73752 | 0.73752 | 0.73752 | 0.0 | 97.56 Neigh | 0.0094061 | 0.0094061 | 0.0094061 | 0.0 | 1.24 Comm | 0.0047824 | 0.0047824 | 0.0047824 | 0.0 | 0.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004249 | | | 0.56 Nlocal: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9462 ave 9462 max 9462 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: 460464 ave 460464 max 460464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 460464 Ave neighs/atom = 198.476 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 : 42 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.508 | 6.508 | 6.508 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42 0 -7679.0114 0 -7679.0114 -8572.823 25042.832 47 0 -7679.4763 0 -7679.4763 -1138.6599 24859.169 Loop time of 0.0602031 on 1 procs for 5 steps with 2320 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7679.01135952 -7679.47623622 -7679.47632025 Force two-norm initial, final = 181.054 0.61849 Force max component initial, final = 131.579 0.445822 Final line search alpha, max atom move = 0.00083345 0.000371571 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058419 | 0.058419 | 0.058419 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003736 | 0.0003736 | 0.0003736 | 0.0 | 0.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00141 | | | 2.34 Nlocal: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9369 ave 9369 max 9369 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: 460256 ave 460256 max 460256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 460256 Ave neighs/atom = 198.386 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 = 7.998 ghost atom cutoff = 7.998 binsize = 3.999, bins = 9 22 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.998 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) = 6.646 | 6.646 | 6.646 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7679.4763 0 -7679.4763 -1138.6599 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: 9457 ave 9457 max 9457 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: 460624 ave 460624 max 460624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 460624 Ave neighs/atom = 198.545 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) = 6.646 | 6.646 | 6.646 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 -7679.4763 -7679.4763 34.442748 84.686577 8.5226417 -1138.6599 -1138.6599 20.152874 -3464.7608 28.628208 2.2239829 1274.6336 Loop time of 1.19209e-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 | | 1.192e-06 | | |100.00 Nlocal: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9457 ave 9457 max 9457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 230312 ave 230312 max 230312 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 460624 ave 460624 max 460624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 460624 Ave neighs/atom = 198.545 Neighbor list builds = 0 Dangerous builds = 0 2320 -7581.51749375031 eV 2.22398291976235 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00