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 = 4.0398 4.0398 4.0398 Created orthogonal box = (0 -61.5364 0) to (30.7662 61.5364 4.0398) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.30452 5.30452 4.0398 Created 466 atoms create_atoms CPU = 0.000218153 secs 466 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.30452 5.30452 4.0398 Created 466 atoms create_atoms CPU = 9.67979e-05 secs 466 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 = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 6 21 1 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 11.7794 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 916 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 = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 6 21 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7794 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) = 5.861 | 5.861 | 5.861 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2608.5905 0 -2608.5905 -116.39771 378 0 -2627.546 0 -2627.546 -6311.615 Loop time of 5.18598 on 1 procs for 378 steps with 916 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 = -2608.59047907 -2627.54600717 -2627.54600717 Force two-norm initial, final = 16.1196 3.15727e-05 Force max component initial, final = 3.86288 5.15668e-06 Final line search alpha, max atom move = 1 5.15668e-06 Iterations, force evaluations = 378 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1253 | 5.1253 | 5.1253 | 0.0 | 98.83 Neigh | 0.0061212 | 0.0061212 | 0.0061212 | 0.0 | 0.12 Comm | 0.041001 | 0.041001 | 0.041001 | 0.0 | 0.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01357 | | | 0.26 Nlocal: 916 ave 916 max 916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12489 ave 12489 max 12489 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: 368388 ave 368388 max 368388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368388 Ave neighs/atom = 402.17 Neighbor list builds = 1 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 : 378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step Temp E_pair E_mol TotEng Press Volume 378 0 -2627.546 0 -2627.546 -6311.615 15296.624 1378 0 -2627.6974 0 -2627.6974 -1920.0227 15205.747 Loop time of 14.0401 on 1 procs for 1000 steps with 916 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -2627.54600717 -2627.69741981 -2627.69742119 Force two-norm initial, final = 67.5218 0.0301525 Force max component initial, final = 53.0962 0.0113074 Final line search alpha, max atom move = 0.0124406 0.000140671 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.642 | 13.642 | 13.642 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10939 | 0.10939 | 0.10939 | 0.0 | 0.78 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.289 | | | 2.06 Nlocal: 916 ave 916 max 916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12517 ave 12517 max 12517 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: 356356 ave 356356 max 356356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 356356 Ave neighs/atom = 389.035 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:52) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 6 21 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7794 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) = 6 | 6 | 6 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2627.6974 0 -2627.6974 -1920.0227 Loop time of 9.53674e-07 on 1 procs for 0 steps with 916 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: 916 ave 916 max 916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12545 ave 12545 max 12545 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: 366876 ave 366876 max 366876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 366876 Ave neighs/atom = 400.52 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:52) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6 | 6 | 6 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 -2627.6974 -2627.6974 30.616321 123.07283 4.0354554 -1920.0227 -1920.0227 -0.41324939 -5758.4647 -1.1901392 2.5179924 498.2637 Loop time of 1.19209e-06 on 1 procs for 0 steps with 916 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 | | 1.192e-06 | | |100.00 Nlocal: 916 ave 916 max 916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12545 ave 12545 max 12545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 183438 ave 183438 max 183438 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 366876 ave 366876 max 366876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 366876 Ave neighs/atom = 400.52 Neighbor list builds = 0 Dangerous builds = 0 916 -2627.69742118711 eV 2.51799241214639 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:19