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 = 3.70049 3.70049 3.70049 Created orthogonal box = (0 -38.8147 0) to (47.5336 38.8147 9.0643) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.04973 5.64524 6.04287 Created 1323 atoms create_atoms CPU = 0.000438929 secs 1323 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.04973 5.64524 6.04287 Created 1323 atoms create_atoms CPU = 0.000336885 secs 1323 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) 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 = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 18 29 4 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 5.44 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 45 atoms, new total = 2601 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 = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 18 29 4 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.44 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) = 5.093 | 5.093 | 5.093 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3817.0665 0 -3817.0665 1325.8021 66 0 -3867.8615 0 -3867.8615 -14636.929 Loop time of 0.16436 on 1 procs for 66 steps with 2601 atoms 97.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3817.06649102 -3867.85837515 -3867.86145721 Force two-norm initial, final = 38.0988 0.198195 Force max component initial, final = 7.44636 0.0289984 Final line search alpha, max atom move = 1 0.0289984 Iterations, force evaluations = 66 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15466 | 0.15466 | 0.15466 | 0.0 | 94.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0038941 | 0.0038941 | 0.0038941 | 0.0 | 2.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005804 | | | 3.53 Nlocal: 2601 ave 2601 max 2601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5561 ave 5561 max 5561 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: 138336 ave 138336 max 138336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138336 Ave neighs/atom = 53.1857 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 : 66 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.098 | 5.098 | 5.098 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66 0 -3867.8615 0 -3867.8615 -14636.929 33447.343 71 0 -3868.4669 0 -3868.4669 -7495.5135 33224.64 Loop time of 0.0139339 on 1 procs for 5 steps with 2601 atoms 143.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3867.86145721 -3868.46675666 -3868.46687602 Force two-norm initial, final = 255.505 0.38936 Force max component initial, final = 187.26 0.0794891 Final line search alpha, max atom move = 0.000491749 3.90887e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012159 | 0.012159 | 0.012159 | 0.0 | 87.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 1.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001499 | | | 10.76 Nlocal: 2601 ave 2601 max 2601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5576 ave 5576 max 5576 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: 139986 ave 139986 max 139986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139986 Ave neighs/atom = 53.8201 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 = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 18 29 4 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.44 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) = 5.236 | 5.236 | 5.236 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3868.4669 0 -3868.4669 -7495.5135 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2601 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: 2601 ave 2601 max 2601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5582 ave 5582 max 5582 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: 140028 ave 140028 max 140028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 140028 Ave neighs/atom = 53.8362 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) = 5.236 | 5.236 | 5.236 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 -3868.4669 -3868.4669 47.388248 77.629449 9.0315675 -7495.5135 -7495.5135 -2.976509 -22484.156 0.59242446 2.319819 1193.4283 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2601 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: 2601 ave 2601 max 2601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5582 ave 5582 max 5582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70014 ave 70014 max 70014 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 140028 ave 140028 max 140028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 140028 Ave neighs/atom = 53.8362 Neighbor list builds = 0 Dangerous builds = 0 2601 -3868.4668760196 eV 2.31981897838954 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00