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 = 3.68004 3.68004 3.68004 Created orthogonal box = (0 -50.5959 0) to (13.7695 50.5959 9.01423) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9012 5.62136 6.00949 Created 507 atoms create_atoms CPU = 0.00023222 secs 507 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9012 5.62136 6.00949 Created 507 atoms create_atoms CPU = 0.000141144 secs 507 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 = 5.72645 ghost atom cutoff = 5.72645 binsize = 2.86322, bins = 5 36 4 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 5.72645 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 15 atoms, new total = 999 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 = 5.72645 ghost atom cutoff = 5.72645 binsize = 2.86322, bins = 5 36 4 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.72645 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) = 4.532 | 4.532 | 4.532 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4203.3615 0 -4203.3615 4095.5448 84 0 -4239.4554 0 -4239.4554 -15940.63 Loop time of 0.197261 on 1 procs for 84 steps with 999 atoms 96.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4203.36154621 -4239.45179406 -4239.45538891 Force two-norm initial, final = 40.0663 0.221067 Force max component initial, final = 9.08511 0.0585438 Final line search alpha, max atom move = 1 0.0585438 Iterations, force evaluations = 84 160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18768 | 0.18768 | 0.18768 | 0.0 | 95.14 Neigh | 0.0024531 | 0.0024531 | 0.0024531 | 0.0 | 1.24 Comm | 0.0035863 | 0.0035863 | 0.0035863 | 0.0 | 1.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003545 | | | 1.80 Nlocal: 999 ave 999 max 999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3682 ave 3682 max 3682 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: 55262 ave 55262 max 55262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55262 Ave neighs/atom = 55.3173 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 : 84 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.533 | 4.533 | 4.533 Mbytes Step Temp E_pair E_mol TotEng Press Volume 84 0 -4239.4554 0 -4239.4554 -15940.63 12560.051 89 0 -4239.6998 0 -4239.6998 -7392.4651 12484.45 Loop time of 0.00717998 on 1 procs for 5 steps with 999 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4239.45538891 -4239.69929401 -4239.69980569 Force two-norm initial, final = 111.207 0.278397 Force max component initial, final = 88.9328 0.076433 Final line search alpha, max atom move = 0.000302048 2.30864e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0065413 | 0.0065413 | 0.0065413 | 0.0 | 91.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 2.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00049 | | | 6.82 Nlocal: 999 ave 999 max 999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 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: 55200 ave 55200 max 55200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55200 Ave neighs/atom = 55.2553 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 = 5.72645 ghost atom cutoff = 5.72645 binsize = 2.86322, bins = 5 36 4 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.72645 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) = 4.671 | 4.671 | 4.671 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4239.6998 0 -4239.6998 -7392.4651 Loop time of 9.53674e-07 on 1 procs for 0 steps with 999 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: 999 ave 999 max 999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3694 ave 3694 max 3694 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: 55370 ave 55370 max 55370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55370 Ave neighs/atom = 55.4254 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) = 4.671 | 4.671 | 4.671 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 -4239.6998 -4239.6998 13.74008 101.19186 8.9791359 -7392.4651 -7392.4651 -2.3166947 -22176.682 1.6032258 2.3286945 455.08029 Loop time of 9.53674e-07 on 1 procs for 0 steps with 999 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: 999 ave 999 max 999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3694 ave 3694 max 3694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27685 ave 27685 max 27685 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 55370 ave 55370 max 55370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55370 Ave neighs/atom = 55.4254 Neighbor list builds = 0 Dangerous builds = 0 999 -4239.69980568525 eV 2.32869452976772 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00