LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.21072 4.21072 4.21072 Created orthogonal box = (0 -54.7436 0) to (54.7393 54.7436 4.21072) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.50632 5.50632 4.21072 Created 677 atoms create_atoms CPU = 0.000334978 secs 677 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.50632 5.50632 4.21072 Created 677 atoms create_atoms CPU = 0.000194073 secs 677 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 ghost atom cutoff = 9 binsize = 4.5, bins = 13 25 1 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 22 atoms, new total = 1332 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 13 25 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 5.473 | 5.473 | 5.473 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4943.6845 0 -4943.6845 526.5552 583 0 -4957.4636 0 -4957.4636 -2852.1891 Loop time of 5.75659 on 1 procs for 583 steps with 1332 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 = -4943.68446575 -4957.4636213 -4957.4636213 Force two-norm initial, final = 22.0286 2.49408e-07 Force max component initial, final = 4.54587 4.05688e-08 Final line search alpha, max atom move = 1 4.05688e-08 Iterations, force evaluations = 583 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6564 | 5.6564 | 5.6564 | 0.0 | 98.26 Neigh | 0.0075791 | 0.0075791 | 0.0075791 | 0.0 | 0.13 Comm | 0.058766 | 0.058766 | 0.058766 | 0.0 | 1.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03389 | | | 0.59 Nlocal: 1332 ave 1332 max 1332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9083 ave 9083 max 9083 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: 227514 ave 227514 max 227514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227514 Ave neighs/atom = 170.806 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 : 583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step Temp E_pair E_mol TotEng Press Volume 583 0 -4957.4636 0 -4957.4636 -2852.1891 25235.897 1583 0 -4957.5934 0 -4957.5934 -456.19902 25078.733 Loop time of 10.633 on 1 procs for 1000 steps with 1332 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -4957.4636213 -4957.59342122 -4957.59342125 Force two-norm initial, final = 58.1808 0.00802079 Force max component initial, final = 42.1071 0.00687568 Final line search alpha, max atom move = 0.0621266 0.000427162 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.181 | 10.181 | 10.181 | 0.0 | 95.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10355 | 0.10355 | 0.10355 | 0.0 | 0.97 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3486 | | | 3.28 Nlocal: 1332 ave 1332 max 1332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9819 ave 9819 max 9819 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: 228240 ave 228240 max 228240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 228240 Ave neighs/atom = 171.351 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 13 25 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 5.618 | 5.618 | 5.618 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4957.5934 0 -4957.5934 -456.19902 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1332 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: 1332 ave 1332 max 1332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9878 ave 9878 max 9878 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: 229042 ave 229042 max 229042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229042 Ave neighs/atom = 171.953 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.618 | 5.618 | 5.618 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 -4957.5934 -4957.5934 54.546141 109.4871 4.1993164 -456.19902 -456.19902 -0.0063945384 -1369.0287 0.43806908 2.7053008 1102.7358 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1332 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: 1332 ave 1332 max 1332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9878 ave 9878 max 9878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114521 ave 114521 max 114521 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229042 ave 229042 max 229042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229042 Ave neighs/atom = 171.953 Neighbor list builds = 0 Dangerous builds = 0 1332 -4829.6559134855 eV 2.70530080332149 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:16