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 = 3.15015 3.15015 3.15015 Created orthogonal box = (0 -56.7059 0) to (40.0949 56.7059 4.45499) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.44499 5.25026 4.45499 Created 649 atoms create_atoms CPU = 0.000411034 secs 649 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.44499 5.25026 4.45499 Created 649 atoms create_atoms CPU = 0.000298023 secs 649 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 = 8.10022 ghost atom cutoff = 8.10022 binsize = 4.05011, bins = 10 29 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 8.10022 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 1292 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 = 8.10022 ghost atom cutoff = 8.10022 binsize = 4.05011, bins = 10 29 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.10022 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) = 5.067 | 5.067 | 5.067 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8658.2466 0 -8658.2466 18017.654 21 0 -8767.4501 0 -8767.4501 280.87357 Loop time of 0.128643 on 1 procs for 21 steps with 1292 atoms 101.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8658.24657889 -8767.44406011 -8767.4501009 Force two-norm initial, final = 151.569 0.306206 Force max component initial, final = 35.8151 0.0668943 Final line search alpha, max atom move = 1 0.0668943 Iterations, force evaluations = 21 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12082 | 0.12082 | 0.12082 | 0.0 | 93.92 Neigh | 0.005137 | 0.005137 | 0.005137 | 0.0 | 3.99 Comm | 0.0016081 | 0.0016081 | 0.0016081 | 0.0 | 1.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001081 | | | 0.84 Nlocal: 1292 ave 1292 max 1292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8009 ave 8009 max 8009 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: 177780 ave 177780 max 177780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 177780 Ave neighs/atom = 137.601 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 : 21 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.07 | 5.07 | 5.07 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21 0 -8767.4501 0 -8767.4501 280.87357 20257.891 23 0 -8767.4648 0 -8767.4648 -39.339221 20260.551 Loop time of 0.0219419 on 1 procs for 2 steps with 1292 atoms 91.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8767.4501009 -8767.46434751 -8767.46482844 Force two-norm initial, final = 29.6789 0.312037 Force max component initial, final = 24.8876 0.0681234 Final line search alpha, max atom move = 0.000122157 8.32172e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020996 | 0.020996 | 0.020996 | 0.0 | 95.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 1.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007102 | | | 3.24 Nlocal: 1292 ave 1292 max 1292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8009 ave 8009 max 8009 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: 177850 ave 177850 max 177850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 177850 Ave neighs/atom = 137.655 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 = 8.10022 ghost atom cutoff = 8.10022 binsize = 4.05011, bins = 10 29 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.10022 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) = 5.208 | 5.208 | 5.208 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8767.4648 0 -8767.4648 -39.339221 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1292 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: 1292 ave 1292 max 1292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8009 ave 8009 max 8009 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: 177798 ave 177798 max 177798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 177798 Ave neighs/atom = 137.615 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) = 5.208 | 5.208 | 5.208 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 -8767.4648 -8767.4648 40.125853 113.41182 4.4521383 -39.339221 -39.339221 -4.1685188 -115.17995 1.3308086 2.4903819 552.34483 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1292 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: 1292 ave 1292 max 1292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8009 ave 8009 max 8009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88899 ave 88899 max 88899 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 177798 ave 177798 max 177798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 177798 Ave neighs/atom = 137.615 Neighbor list builds = 0 Dangerous builds = 0 1292 -8767.46359629488 eV 2.49038188564703 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00