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 = 3.52264 3.52264 3.52264 Created orthogonal box = (0 -39.3879 0) to (19.2943 39.3879 8.62868) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.14515 4.72612 5.75245 Created 612 atoms create_atoms CPU = 0.000302076 secs 612 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.14515 4.72612 5.75245 Created 612 atoms create_atoms CPU = 0.000229836 secs 612 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 = 11.7548 ghost atom cutoff = 11.7548 binsize = 5.87738, bins = 4 14 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 11.7548 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 36 atoms, new total = 1188 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 = 11.7548 ghost atom cutoff = 11.7548 binsize = 5.87738, bins = 4 14 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7548 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) = 7.589 | 7.589 | 7.589 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4936.9696 0 -4936.9696 10810.893 65 0 -4992.4732 0 -4992.4732 -7145.6056 Loop time of 2.09823 on 1 procs for 65 steps with 1188 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 = -4936.9695518 -4992.46951982 -4992.47317355 Force two-norm initial, final = 42.7588 0.253799 Force max component initial, final = 7.47834 0.0238096 Final line search alpha, max atom move = 1 0.0238096 Iterations, force evaluations = 65 119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0672 | 2.0672 | 2.0672 | 0.0 | 98.52 Neigh | 0.017076 | 0.017076 | 0.017076 | 0.0 | 0.81 Comm | 0.009794 | 0.009794 | 0.009794 | 0.0 | 0.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004137 | | | 0.20 Nlocal: 1188 ave 1188 max 1188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11587 ave 11587 max 11587 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: 735552 ave 735552 max 735552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 735552 Ave neighs/atom = 619.152 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 : 65 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.589 | 7.589 | 7.589 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65 0 -4992.4732 0 -4992.4732 -7145.6056 13114.925 68 0 -4992.553 0 -4992.553 -1957.0621 13077.583 Loop time of 0.111374 on 1 procs for 3 steps with 1188 atoms 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4992.47317355 -4992.55274901 -4992.55298197 Force two-norm initial, final = 74.8125 0.299018 Force max component initial, final = 63.9255 0.0421219 Final line search alpha, max atom move = 0.000403558 1.69986e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10992 | 0.10992 | 0.10992 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00039148 | 0.00039148 | 0.00039148 | 0.0 | 0.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001061 | | | 0.95 Nlocal: 1188 ave 1188 max 1188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11587 ave 11587 max 11587 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: 736800 ave 736800 max 736800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 736800 Ave neighs/atom = 620.202 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 = 11.7548 ghost atom cutoff = 11.7548 binsize = 5.87738, bins = 4 14 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7548 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) = 7.727 | 7.727 | 7.727 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4992.553 0 -4992.553 -1957.0621 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1188 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: 1188 ave 1188 max 1188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11587 ave 11587 max 11587 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: 737112 ave 737112 max 737112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 737112 Ave neighs/atom = 620.465 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) = 7.727 | 7.727 | 7.727 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 -4992.553 -4992.553 19.276661 78.775726 8.611985 -1957.0621 -1957.0621 -4.6409332 -5866.9521 0.40674795 2.2088513 676.5425 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1188 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: 1188 ave 1188 max 1188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11587 ave 11587 max 11587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 368556 ave 368556 max 368556 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 737112 ave 737112 max 737112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 737112 Ave neighs/atom = 620.465 Neighbor list builds = 0 Dangerous builds = 0 1188 -4992.5529819676 eV 2.20885130575604 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02