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 = 3.61315 3.61315 3.61315 Created orthogonal box = (0 -42.755 0) to (52.3595 42.755 8.85037) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.98394 5.4966 5.90025 Created 1688 atoms create_atoms CPU = 0.000859976 secs 1688 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.98394 5.4966 5.90025 Created 1688 atoms create_atoms CPU = 0.000766039 secs 1688 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 = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 11 17 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 10.4596 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 34 atoms, new total = 3342 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 = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 11 17 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.4596 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) = 13.78 | 13.78 | 13.78 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11428.98 0 -11428.98 12104.029 137 0 -11612.973 0 -11612.973 -3069.073 Loop time of 6.08648 on 1 procs for 137 steps with 3342 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11428.9797066 -11612.9615664 -11612.9729704 Force two-norm initial, final = 102.306 0.445849 Force max component initial, final = 9.68081 0.0406915 Final line search alpha, max atom move = 0.898476 0.0365604 Iterations, force evaluations = 137 236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8659 | 5.8659 | 5.8659 | 0.0 | 96.38 Neigh | 0.1729 | 0.1729 | 0.1729 | 0.0 | 2.84 Comm | 0.029833 | 0.029833 | 0.029833 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01783 | | | 0.29 Nlocal: 3342 ave 3342 max 3342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16260 ave 16260 max 16260 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: 1.28738e+06 ave 1.28738e+06 max 1.28738e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1287384 Ave neighs/atom = 385.214 Neighbor list builds = 6 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 : 137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.16 | 14.16 | 14.16 Mbytes Step Temp E_pair E_mol TotEng Press Volume 137 0 -11612.973 0 -11612.973 -3069.073 39625.366 142 0 -11613.44 0 -11613.44 797.5108 39504.126 Loop time of 0.174634 on 1 procs for 5 steps with 3342 atoms 103.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11612.9729704 -11613.4396405 -11613.4404637 Force two-norm initial, final = 239.959 0.525699 Force max component initial, final = 239.957 0.0966329 Final line search alpha, max atom move = 9.25594e-05 8.94428e-06 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17179 | 0.17179 | 0.17179 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00067616 | 0.00067616 | 0.00067616 | 0.0 | 0.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002172 | | | 1.24 Nlocal: 3342 ave 3342 max 3342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16261 ave 16261 max 16261 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: 1.28719e+06 ave 1.28719e+06 max 1.28719e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1287194 Ave neighs/atom = 385.157 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 = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 10 17 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.4596 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) = 13.67 | 13.67 | 13.67 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11613.44 0 -11613.44 797.5108 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3342 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 | | 1.907e-06 | | |100.00 Nlocal: 3342 ave 3342 max 3342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16260 ave 16260 max 16260 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: 1.28903e+06 ave 1.28903e+06 max 1.28903e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1289028 Ave neighs/atom = 385.706 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) = 13.67 | 13.67 | 13.67 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 -11613.44 -11613.44 52.15585 85.509917 8.8577404 797.5108 797.5108 -3.9039174 2395.6788 0.75755969 2.3703046 2448.4638 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3342 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: 3342 ave 3342 max 3342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16260 ave 16260 max 16260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 644514 ave 644514 max 644514 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.28903e+06 ave 1.28903e+06 max 1.28903e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1289028 Ave neighs/atom = 385.706 Neighbor list builds = 0 Dangerous builds = 0 3342 -11613.4404636761 eV 2.37030463517804 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06