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 = 4.04527 4.04527 4.04527 Created orthogonal box = (0 -46.4807 0) to (32.8639 46.4807 5.72088) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.97938 6.33772 5.72088 Created 532 atoms create_atoms CPU = 0.000381947 secs 532 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.97938 6.33772 5.72088 Created 532 atoms create_atoms CPU = 0.000229836 secs 532 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 7 20 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 9.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 1048 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 7 20 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.5 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) = 5.424 | 5.424 | 5.424 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3551.1006 0 -3551.1006 2769.0827 21 0 -3564.0873 0 -3564.0873 -646.68591 Loop time of 0.18706 on 1 procs for 21 steps with 1048 atoms 96.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3551.10057135 -3564.08426201 -3564.0872738 Force two-norm initial, final = 21.1891 0.11781 Force max component initial, final = 3.97132 0.0120053 Final line search alpha, max atom move = 1 0.0120053 Iterations, force evaluations = 21 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18434 | 0.18434 | 0.18434 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016615 | 0.0016615 | 0.0016615 | 0.0 | 0.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001058 | | | 0.57 Nlocal: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7415 ave 7415 max 7415 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: 232176 ave 232176 max 232176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 232176 Ave neighs/atom = 221.542 Neighbor list builds = 0 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) = 5.426 | 5.426 | 5.426 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21 0 -3564.0873 0 -3564.0873 -646.68591 17477.706 23 0 -3564.1009 0 -3564.1009 482.09596 17453.222 Loop time of 0.0216799 on 1 procs for 2 steps with 1048 atoms 92.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3564.0872738 -3564.09911797 -3564.10094465 Force two-norm initial, final = 20.7031 0.398831 Force max component initial, final = 18.5066 0.28637 Final line search alpha, max atom move = 0.000265357 7.59904e-05 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020978 | 0.020978 | 0.020978 | 0.0 | 96.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005128 | | | 2.37 Nlocal: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7388 ave 7388 max 7388 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: 227744 ave 227744 max 227744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227744 Ave neighs/atom = 217.313 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 7 20 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.5 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) = 5.564 | 5.564 | 5.564 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3564.1009 0 -3564.1009 482.09596 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1048 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 | | 2.146e-06 | | |100.00 Nlocal: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7388 ave 7388 max 7388 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: 228616 ave 228616 max 228616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 228616 Ave neighs/atom = 218.145 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) = 5.564 | 5.564 | 5.564 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 -3564.1009 -3564.1009 32.814873 92.961329 5.7214035 482.09596 482.09596 -26.249071 1495.4458 -22.908844 2.5887186 685.0879 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1048 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 | | 2.146e-06 | | |100.00 Nlocal: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7388 ave 7388 max 7388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114308 ave 114308 max 114308 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 228616 ave 228616 max 228616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 228616 Ave neighs/atom = 218.145 Neighbor list builds = 0 Dangerous builds = 0 1048 -3564.10094464655 eV 2.58871859535435 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00