LAMMPS (24 Jan 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 = 4.06121 4.06121 4.06121 Created orthogonal box = (0 -49.2437 0) to (40.204 49.2437 9.9479) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.74342 5.69438 6.63193 Created 1184 atoms create_atoms CPU = 0.000852108 secs 1184 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.74342 5.69438 6.63193 Created 1184 atoms create_atoms CPU = 0.000735998 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 = 9.80032 ghost atom cutoff = 9.80032 binsize = 4.90016, bins = 9 21 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 9.80032 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:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.80032 ghost atom cutoff = 9.80032 binsize = 4.90016, bins = 9 21 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.80032 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) = 6.899 | 6.899 | 6.899 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6152.8446 0 -6152.8446 1162.6937 56 0 -6215.9172 0 -6215.9172 -5403.5947 Loop time of 1.76589 on 1 procs for 56 steps with 2320 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 = -6152.8446126 -6215.91215131 -6215.91722083 Force two-norm initial, final = 38.1563 0.210282 Force max component initial, final = 5.64652 0.0166568 Final line search alpha, max atom move = 1 0.0166568 Iterations, force evaluations = 56 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7306 | 1.7306 | 1.7306 | 0.0 | 98.00 Neigh | 0.019408 | 0.019408 | 0.019408 | 0.0 | 1.10 Comm | 0.0084441 | 0.0084441 | 0.0084441 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007414 | | | 0.42 Nlocal: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9736 ave 9736 max 9736 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: 516768 ave 516768 max 516768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516768 Ave neighs/atom = 222.745 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 56 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.901 | 6.901 | 6.901 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56 0 -6215.9172 0 -6215.9172 -5403.5947 39389.512 60 0 -6216.2469 0 -6216.2469 -1398.6269 39172.986 Loop time of 0.103784 on 1 procs for 4 steps with 2320 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 = -6215.91722083 -6216.24593161 -6216.24688596 Force two-norm initial, final = 166.586 0.930748 Force max component initial, final = 132.844 0.805909 Final line search alpha, max atom move = 0.000124139 0.000100044 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10137 | 0.10137 | 0.10137 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00050545 | 0.00050545 | 0.00050545 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001905 | | | 1.84 Nlocal: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9971 ave 9971 max 9971 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: 517792 ave 517792 max 517792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517792 Ave neighs/atom = 223.186 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 = 9.80032 ghost atom cutoff = 9.80032 binsize = 4.90016, bins = 9 21 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.80032 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) = 7.04 | 7.04 | 7.04 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6216.2469 0 -6216.2469 -1398.6269 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2320 atoms 139.8% 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 | | 2.146e-06 | | |100.00 Nlocal: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10052 ave 10052 max 10052 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: 517920 ave 517920 max 517920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517920 Ave neighs/atom = 223.241 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) = 7.04 | 7.04 | 7.04 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 -6216.2469 -6216.2469 40.11093 98.487316 9.9161628 -1398.6269 -1398.6269 32.885419 -4213.6788 -15.087495 2.571145 1721.8985 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2320 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 | | 1.907e-06 | | |100.00 Nlocal: 2320 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10052 ave 10052 max 10052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 258960 ave 258960 max 258960 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517920 ave 517920 max 517920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517920 Ave neighs/atom = 223.241 Neighbor list builds = 0 Dangerous builds = 0 2320 -6216.24688596274 eV 2.57114504775682 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02