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 -67.3451 0) to (38.8797 67.3451 6.09682) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.73635 5.15182 6.09682 Created 1466 atoms create_atoms CPU = 0.000855923 secs 1466 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.73635 5.15182 6.09682 Created 1466 atoms create_atoms CPU = 0.000767231 secs 1466 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 = 11 36 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 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 2904 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 = 11 36 2 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) = 6.994 | 6.994 | 6.994 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12835.028 0 -12835.028 4973.1317 49 0 -12886.624 0 -12886.624 -5993.9604 Loop time of 0.990816 on 1 procs for 49 steps with 2904 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12835.0275325 -12886.6123159 -12886.6241326 Force two-norm initial, final = 75.9498 0.460453 Force max component initial, final = 14.4574 0.123381 Final line search alpha, max atom move = 0.697175 0.0860183 Iterations, force evaluations = 49 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96628 | 0.96628 | 0.96628 | 0.0 | 97.52 Neigh | 0.0105 | 0.0105 | 0.0105 | 0.0 | 1.06 Comm | 0.0081615 | 0.0081615 | 0.0081615 | 0.0 | 0.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005875 | | | 0.59 Nlocal: 2904 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12039 ave 12039 max 12039 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: 505712 ave 505712 max 505712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 505712 Ave neighs/atom = 174.143 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 : 49 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.994 | 6.994 | 6.994 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49 0 -12886.624 0 -12886.624 -5993.9604 31927.296 51 0 -12886.685 0 -12886.685 -3168.4782 31876.814 Loop time of 0.038286 on 1 procs for 2 steps with 2904 atoms 104.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12886.6241326 -12886.682849 -12886.6852938 Force two-norm initial, final = 97.5527 0.613536 Force max component initial, final = 84.9656 0.277538 Final line search alpha, max atom move = 9.06453e-05 2.51575e-05 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037184 | 0.037184 | 0.037184 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008543 | | | 2.23 Nlocal: 2904 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12041 ave 12041 max 12041 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: 505968 ave 505968 max 505968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 505968 Ave neighs/atom = 174.231 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 = 11 36 2 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) = 7.132 | 7.132 | 7.132 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12886.685 0 -12886.685 -3168.4782 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2904 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: 2904 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12041 ave 12041 max 12041 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: 506080 ave 506080 max 506080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 506080 Ave neighs/atom = 174.27 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) = 7.132 | 7.132 | 7.132 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 -12886.685 -12886.685 38.831559 134.69021 6.0947241 -3168.4782 -3168.4782 -13.932208 -9477.7365 -13.765774 2.2842367 870.76498 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2904 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: 2904 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12041 ave 12041 max 12041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 253040 ave 253040 max 253040 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 506080 ave 506080 max 506080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 506080 Ave neighs/atom = 174.27 Neighbor list builds = 0 Dangerous builds = 0 2904 -12780.8280569787 eV 2.28423673142687 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01