LAMMPS (19 Mar 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.51847 3.51847 3.51847 Created orthogonal box = (0 -44.7864 0) to (31.6663 44.7864 4.97587) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.86412 6.08162 4.97587 Created 649 atoms create_atoms CPU = 0.000692129 secs 649 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.86412 6.08162 4.97587 Created 649 atoms create_atoms CPU = 0.000534058 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 ghost atom cutoff = 8 binsize = 4, bins = 8 23 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 11 atoms, new total = 1287 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.478 | 5.478 | 5.478 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5533.4073 0 -5533.4073 9072.7871 56 0 -5579.6505 0 -5579.6505 -10524.172 Loop time of 0.542102 on 1 procs for 56 steps with 1287 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 = -5533.40729487 -5579.64569405 -5579.65046086 Force two-norm initial, final = 65.2822 0.235216 Force max component initial, final = 21.1046 0.0551644 Final line search alpha, max atom move = 1 0.0551644 Iterations, force evaluations = 56 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52629 | 0.52629 | 0.52629 | 0.0 | 97.08 Neigh | 0.0071471 | 0.0071471 | 0.0071471 | 0.0 | 1.32 Comm | 0.0048358 | 0.0048358 | 0.0048358 | 0.0 | 0.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003827 | | | 0.71 Nlocal: 1287 ave 1287 max 1287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8439 ave 8439 max 8439 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: 255008 ave 255008 max 255008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255008 Ave neighs/atom = 198.141 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Setting up cg style minimization ... Unit style : metal Current step : 56 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.478 | 5.478 | 5.478 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56 0 -5579.6505 0 -5579.6505 -10524.172 14113.75 59 0 -5579.7486 0 -5579.7486 -4513 14070.5 Loop time of 0.039912 on 1 procs for 3 steps with 1287 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 = -5579.65046086 -5579.74836548 -5579.74857839 Force two-norm initial, final = 90.2607 0.304646 Force max component initial, final = 67.4874 0.0698714 Final line search alpha, max atom move = 0.000496386 3.46832e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038717 | 0.038717 | 0.038717 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009019 | | | 2.26 Nlocal: 1287 ave 1287 max 1287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8421 ave 8421 max 8421 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: 255326 ave 255326 max 255326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255326 Ave neighs/atom = 198.389 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 ghost atom cutoff = 8 binsize = 4, bins = 8 23 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.616 | 5.616 | 5.616 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5579.7486 0 -5579.7486 -4513 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1287 atoms 157.3% 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: 1287 ave 1287 max 1287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8421 ave 8421 max 8421 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: 255466 ave 255466 max 255466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255466 Ave neighs/atom = 198.497 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) = 5.616 | 5.616 | 5.616 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 -5579.7486 -5579.7486 31.625348 89.572779 4.9670461 -4513 -4513 2.4018239 -13549.344 7.9419829 2.2367185 463.68436 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1287 atoms 314.6% 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: 1287 ave 1287 max 1287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8421 ave 8421 max 8421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127733 ave 127733 max 127733 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 255466 ave 255466 max 255466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255466 Ave neighs/atom = 198.497 Neighbor list builds = 0 Dangerous builds = 0 1287 -5579.74857838878 eV 2.23671847761077 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00