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 = 4.05153 4.05153 4.05153 Created orthogonal box = (0 -60.2343 0) to (60.2303 60.2343 4.05153) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.72324 5.72324 4.05153 Created 886 atoms create_atoms CPU = 0.000396013 secs 886 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.72324 5.72324 4.05153 Created 886 atoms create_atoms CPU = 0.000244856 secs 886 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, 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 7.95414 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 1744 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 16 31 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.95414 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) = 5.56 | 5.56 | 5.56 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5803.9585 0 -5803.9585 5150.8754 298 0 -5850.9599 0 -5850.9599 -9457.1594 Loop time of 3.21104 on 1 procs for 298 steps with 1744 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 = -5803.95852115 -5850.95990095 -5850.95990095 Force two-norm initial, final = 59.3313 2.16374e-05 Force max component initial, final = 11.5169 3.69852e-06 Final line search alpha, max atom move = 1 3.69852e-06 Iterations, force evaluations = 298 577 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1292 | 3.1292 | 3.1292 | 0.0 | 97.45 Neigh | 0.023137 | 0.023137 | 0.023137 | 0.0 | 0.72 Comm | 0.035624 | 0.035624 | 0.035624 | 0.0 | 1.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02306 | | | 0.72 Nlocal: 1744 ave 1744 max 1744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10681 ave 10681 max 10681 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: 232468 ave 232468 max 232468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 232468 Ave neighs/atom = 133.296 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 : 298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.56 | 5.56 | 5.56 Mbytes Step Temp E_pair E_mol TotEng Press Volume 298 0 -5850.9599 0 -5850.9599 -9457.1594 29397.302 1298 0 -5851.361 0 -5851.361 -4362.4333 29240.558 Loop time of 10.9462 on 1 procs for 1000 steps with 1744 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 = -5850.95990095 -5851.36096252 -5851.36096253 Force two-norm initial, final = 153.066 0.0104365 Force max component initial, final = 140.323 0.00978067 Final line search alpha, max atom move = 0.107236 0.00104884 Iterations, force evaluations = 1000 1995 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.427 | 10.427 | 10.427 | 0.0 | 95.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11158 | 0.11158 | 0.11158 | 0.0 | 1.02 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4074 | | | 3.72 Nlocal: 1744 ave 1744 max 1744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10681 ave 10681 max 10681 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: 232688 ave 232688 max 232688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 232688 Ave neighs/atom = 133.422 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 16 31 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.95414 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) = 5.698 | 5.698 | 5.698 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5851.361 0 -5851.361 -4362.4333 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1744 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: 1744 ave 1744 max 1744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 232720 ave 232720 max 232720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 232720 Ave neighs/atom = 133.44 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) = 5.698 | 5.698 | 5.698 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 -5851.361 -5851.361 60.268254 120.46864 4.027384 -4362.4333 -4362.4333 0.53624974 -13087.724 -0.1121172 2.6510644 182.88918 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1744 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: 1744 ave 1744 max 1744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 116360 ave 116360 max 116360 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 232720 ave 232720 max 232720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 232720 Ave neighs/atom = 133.44 Neighbor list builds = 0 Dangerous builds = 0 1744 -5851.36096251884 eV 2.65106437132236 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:14