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 = 3.63909 3.63909 3.63909 Created orthogonal box = (0 -72.0538 0) to (44.1216 72.0538 8.9139) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.10249 5.14644 5.9426 Created 2358 atoms create_atoms CPU = 0.000957012 secs 2358 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.10249 5.14644 5.9426 Created 2358 atoms create_atoms CPU = 0.000829935 secs 2358 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 10 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 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 48 atoms, new total = 4668 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 10 31 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 15.19 | 15.19 | 15.19 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15250.117 0 -15250.117 -1492.2322 22 0 -15275.716 0 -15275.716 -5853.1067 Loop time of 1.23055 on 1 procs for 22 steps with 4668 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 = -15250.1168053 -15275.7037045 -15275.7164918 Force two-norm initial, final = 46.1733 0.270153 Force max component initial, final = 9.63954 0.00945208 Final line search alpha, max atom move = 1 0.00945208 Iterations, force evaluations = 22 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2214 | 1.2214 | 1.2214 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.005178 | 0.005178 | 0.005178 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004006 | | | 0.33 Nlocal: 4668 ave 4668 max 4668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18590 ave 18590 max 18590 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: 1.47902e+06 ave 1.47902e+06 max 1.47902e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1479024 Ave neighs/atom = 316.843 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 : 22 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 15.19 | 15.19 | 15.19 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22 0 -15275.716 0 -15275.716 -5853.1067 56676.874 25 0 -15276.068 0 -15276.068 -774.65062 56478.655 Loop time of 0.157585 on 1 procs for 3 steps with 4668 atoms 101.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -15275.7164918 -15276.0669133 -15276.0675577 Force two-norm initial, final = 283.506 0.297819 Force max component initial, final = 201.665 0.0371989 Final line search alpha, max atom move = 0.000181677 6.75818e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15509 | 0.15509 | 0.15509 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001867 | | | 1.18 Nlocal: 4668 ave 4668 max 4668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18662 ave 18662 max 18662 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: 1.48298e+06 ave 1.48298e+06 max 1.48298e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1482984 Ave neighs/atom = 317.692 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 10 31 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 14.71 | 14.71 | 14.71 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15276.068 0 -15276.068 -774.65062 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4668 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: 4668 ave 4668 max 4668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18875 ave 18875 max 18875 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: 1.48322e+06 ave 1.48322e+06 max 1.48322e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1483224 Ave neighs/atom = 317.743 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) = 14.71 | 14.71 | 14.71 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 -15276.068 -15276.068 44.037988 144.1077 8.8995839 -774.65062 -774.65062 -1.053253 -2321.9089 -0.98970721 2.2260034 1746.1189 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4668 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: 4668 ave 4668 max 4668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18875 ave 18875 max 18875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 741612 ave 741612 max 741612 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.48322e+06 ave 1.48322e+06 max 1.48322e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1483224 Ave neighs/atom = 317.743 Neighbor list builds = 0 Dangerous builds = 0 4668 -15276.0675577178 eV 2.22600338366293 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01