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 = 4.03104 4.03104 4.03104 Created orthogonal box = (0 -59.5216 0) to (59.5175 59.5216 4.03104) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.46032 5.46032 4.03104 Created 874 atoms create_atoms CPU = 0.000361919 secs 874 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.46032 5.46032 4.03104 Created 874 atoms create_atoms CPU = 0.000250101 secs 874 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 16 31 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 7.68732 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 26 atoms, new total = 1722 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 16 31 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.68732 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) = 5.552 | 5.552 | 5.552 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5749.3301 0 -5749.3301 117.0682 220 0 -5770.3693 0 -5770.3693 -5189.7454 Loop time of 1.89834 on 1 procs for 220 steps with 1722 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5749.33009234 -5770.36933957 -5770.36933957 Force two-norm initial, final = 23.8506 7.37457e-06 Force max component initial, final = 5.77156 1.19671e-06 Final line search alpha, max atom move = 1 1.19671e-06 Iterations, force evaluations = 220 433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8521 | 1.8521 | 1.8521 | 0.0 | 97.56 Neigh | 0.005872 | 0.005872 | 0.005872 | 0.0 | 0.31 Comm | 0.025001 | 0.025001 | 0.025001 | 0.0 | 1.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01539 | | | 0.81 Nlocal: 1722 ave 1722 max 1722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10473 ave 10473 max 10473 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: 225604 ave 225604 max 225604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 225604 Ave neighs/atom = 131.013 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 : 220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.552 | 5.552 | 5.552 Mbytes Step Temp E_pair E_mol TotEng Press Volume 220 0 -5770.3693 0 -5770.3693 -5189.7454 28560.511 1220 0 -5770.6598 0 -5770.6598 -675.81514 28383.227 Loop time of 8.56763 on 1 procs for 1000 steps with 1722 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 = -5770.36933957 -5770.65984932 -5770.65984935 Force two-norm initial, final = 129.594 0.0275578 Force max component initial, final = 100.071 0.022786 Final line search alpha, max atom move = 0.0863385 0.00196731 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0995 | 8.0995 | 8.0995 | 0.0 | 94.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10254 | 0.10254 | 0.10254 | 0.0 | 1.20 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3656 | | | 4.27 Nlocal: 1722 ave 1722 max 1722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10483 ave 10483 max 10483 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: 226000 ave 226000 max 226000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226000 Ave neighs/atom = 131.243 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 16 31 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.68732 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) = 5.69 | 5.69 | 5.69 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5770.6598 0 -5770.6598 -675.81514 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1722 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: 1722 ave 1722 max 1722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10488 ave 10488 max 10488 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: 226184 ave 226184 max 226184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226184 Ave neighs/atom = 131.35 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) = 5.69 | 5.69 | 5.69 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 -5770.6598 -5770.6598 59.284618 119.04313 4.0217531 -675.81514 -675.81514 1.2811913 -2028.7504 0.023832279 2.5848041 1185.1942 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1722 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 | | 1.907e-06 | | |100.00 Nlocal: 1722 ave 1722 max 1722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10488 ave 10488 max 10488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113092 ave 113092 max 113092 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226184 ave 226184 max 226184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226184 Ave neighs/atom = 131.35 Neighbor list builds = 0 Dangerous builds = 0 1722 -5770.65984935106 eV 2.58480412038195 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:10