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 = 3.61496 3.61496 3.61496 Created orthogonal box = (0 -51.6356 0) to (36.5093 51.6356 5.11232) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.72695 4.55576 5.11232 Created 823 atoms create_atoms CPU = 0.000472069 secs 823 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.72695 4.55576 5.11232 Created 823 atoms create_atoms CPU = 0.000334978 secs 823 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 = 7.71575 ghost atom cutoff = 7.71575 binsize = 3.85788, bins = 10 27 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 7.71575 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 39 atoms, new total = 1607 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 = 7.71575 ghost atom cutoff = 7.71575 binsize = 3.85788, bins = 10 27 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.71575 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) = 5.55 | 5.55 | 5.55 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5647.9626 0 -5647.9626 -3282.8832 184 0 -5673.5317 0 -5673.5317 -11459.164 Loop time of 1.9302 on 1 procs for 184 steps with 1607 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 = -5647.96262498 -5673.52615797 -5673.53172584 Force two-norm initial, final = 21.0511 0.238158 Force max component initial, final = 4.14678 0.0749148 Final line search alpha, max atom move = 0.887801 0.0665094 Iterations, force evaluations = 184 338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8541 | 1.8541 | 1.8541 | 0.0 | 96.06 Neigh | 0.042497 | 0.042497 | 0.042497 | 0.0 | 2.20 Comm | 0.020444 | 0.020444 | 0.020444 | 0.0 | 1.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01318 | | | 0.68 Nlocal: 1607 ave 1607 max 1607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8862 ave 8862 max 8862 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: 267546 ave 267546 max 267546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 267546 Ave neighs/atom = 166.488 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 : 184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.55 | 5.55 | 5.55 Mbytes Step Temp E_pair E_mol TotEng Press Volume 184 0 -5673.5317 0 -5673.5317 -11459.164 19275.281 189 0 -5674.0027 0 -5674.0027 -1577.3284 19137.844 Loop time of 0.0532551 on 1 procs for 5 steps with 1607 atoms 112.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5673.53172584 -5674.00269244 -5674.00271181 Force two-norm initial, final = 182.584 0.363125 Force max component initial, final = 132.299 0.125115 Final line search alpha, max atom move = 0.00239919 0.000300174 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051265 | 0.051265 | 0.051265 | 0.0 | 96.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00045967 | 0.00045967 | 0.00045967 | 0.0 | 0.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00153 | | | 2.87 Nlocal: 1607 ave 1607 max 1607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8862 ave 8862 max 8862 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: 267658 ave 267658 max 267658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 267658 Ave neighs/atom = 166.558 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 = 7.71575 ghost atom cutoff = 7.71575 binsize = 3.85788, bins = 10 27 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.71575 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) = 5.688 | 5.688 | 5.688 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5674.0027 0 -5674.0027 -1577.3284 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1607 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: 1607 ave 1607 max 1607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8886 ave 8886 max 8886 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: 270020 ave 270020 max 270020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270020 Ave neighs/atom = 168.027 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) = 5.688 | 5.688 | 5.688 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 -5674.0027 -5674.0027 36.384216 103.27111 5.0933218 -1577.3284 -1577.3284 -10.43846 -4731.6434 10.096642 2.3535889 957.88055 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1607 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: 1607 ave 1607 max 1607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8886 ave 8886 max 8886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135010 ave 135010 max 135010 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270020 ave 270020 max 270020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270020 Ave neighs/atom = 168.027 Neighbor list builds = 0 Dangerous builds = 0 1607 -5674.00271180932 eV 2.35358886251807 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02