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 = 4.0497 4.0497 4.0497 Created orthogonal box = (0 -48.7689 0) to (48.7648 48.7689 4.0497) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.71725 5.71725 4.0497 Created 582 atoms create_atoms CPU = 0.000337124 secs 582 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.71725 5.71725 4.0497 Created 582 atoms create_atoms CPU = 0.000180006 secs 582 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 = 7.60004 ghost atom cutoff = 7.60004 binsize = 3.80002, bins = 13 26 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 7.60004 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 20 atoms, new total = 1144 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 = 7.60004 ghost atom cutoff = 7.60004 binsize = 3.80002, bins = 13 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.60004 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) = 5.021 | 5.021 | 5.021 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3823.4771 0 -3823.4771 2197.0976 301 0 -3847.7136 0 -3847.7136 -8142.7533 Loop time of 1.75977 on 1 procs for 301 steps with 1144 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3823.47711064 -3847.71359823 -3847.71359823 Force two-norm initial, final = 34.9512 9.20032e-06 Force max component initial, final = 7.45389 2.60858e-06 Final line search alpha, max atom move = 1 2.60858e-06 Iterations, force evaluations = 301 589 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7024 | 1.7024 | 1.7024 | 0.0 | 96.74 Neigh | 0.01585 | 0.01585 | 0.01585 | 0.0 | 0.90 Comm | 0.025539 | 0.025539 | 0.025539 | 0.0 | 1.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01594 | | | 0.91 Nlocal: 1144 ave 1144 max 1144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7511 ave 7511 max 7511 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: 128352 ave 128352 max 128352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128352 Ave neighs/atom = 112.196 Neighbor list builds = 4 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 : 301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.021 | 5.021 | 5.021 Mbytes Step Temp E_pair E_mol TotEng Press Volume 301 0 -3847.7136 0 -3847.7136 -8142.7533 19262.006 952 0 -3848.0652 0 -3848.0652 -1855.0201 19108.938 Loop time of 3.6805 on 1 procs for 651 steps with 1144 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3847.71359823 -3848.06522875 -3848.06522875 Force two-norm initial, final = 118.716 0.000726319 Force max component initial, final = 90.1143 0.000546393 Final line search alpha, max atom move = 1 0.000546393 Iterations, force evaluations = 651 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4553 | 3.4553 | 3.4553 | 0.0 | 93.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04974 | 0.04974 | 0.04974 | 0.0 | 1.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1754 | | | 4.77 Nlocal: 1144 ave 1144 max 1144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7511 ave 7511 max 7511 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: 128128 ave 128128 max 128128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128128 Ave neighs/atom = 112 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 = 7.60004 ghost atom cutoff = 7.60004 binsize = 3.80002, bins = 13 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.60004 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) = 5.159 | 5.159 | 5.159 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3848.0652 0 -3848.0652 -1855.0201 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1144 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: 1144 ave 1144 max 1144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7511 ave 7511 max 7511 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: 135376 ave 135376 max 135376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135376 Ave neighs/atom = 118.336 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) = 5.159 | 5.159 | 5.159 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 -3848.0652 -3848.0652 48.65111 97.537708 4.0269038 -1855.0201 -1855.0201 0.04570512 -5565.0782 -0.027849195 2.6229053 193.63601 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1144 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: 1144 ave 1144 max 1144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7511 ave 7511 max 7511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67688 ave 67688 max 67688 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135376 ave 135376 max 135376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135376 Ave neighs/atom = 118.336 Neighbor list builds = 0 Dangerous builds = 0 1144 -3848.06522875005 eV 2.62290529341132 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05