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 = 3.61473 3.61473 3.61473 Created orthogonal box = (0 -45.7267 0) to (11.4308 45.7267 3.61473) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.57231 4.57231 3.61473 Created 162 atoms create_atoms CPU = 0.000149965 secs 162 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.57231 4.57231 3.61473 Created 162 atoms create_atoms CPU = 4.60148e-05 secs 162 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 = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 5 34 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 5.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 10 atoms, new total = 314 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 = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 5 34 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 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) = 4.43 | 4.43 | 4.43 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1103.8141 0 -1103.8141 -5365.5159 34 0 -1106.5112 0 -1106.5112 -14419.3 Loop time of 0.0308139 on 1 procs for 34 steps with 314 atoms 97.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1103.81411896 -1106.51010429 -1106.51119283 Force two-norm initial, final = 1.99401 0.0924249 Force max component initial, final = 0.759368 0.0162926 Final line search alpha, max atom move = 1 0.0162926 Iterations, force evaluations = 34 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029535 | 0.029535 | 0.029535 | 0.0 | 95.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00085068 | 0.00085068 | 0.00085068 | 0.0 | 2.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000428 | | | 1.39 Nlocal: 314 ave 314 max 314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2746 ave 2746 max 2746 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: 16740 ave 16740 max 16740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16740 Ave neighs/atom = 53.3121 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 : 34 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.43 | 4.43 | 4.43 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34 0 -1106.5112 0 -1106.5112 -14419.3 3778.7822 39 0 -1106.6068 0 -1106.6068 -4632.7545 3751.1039 Loop time of 0.00563002 on 1 procs for 5 steps with 314 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1106.51119283 -1106.60677427 -1106.60683911 Force two-norm initial, final = 36.4951 0.163118 Force max component initial, final = 27.0462 0.0466839 Final line search alpha, max atom move = 0.0032664 0.000152488 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0050988 | 0.0050988 | 0.0050988 | 0.0 | 90.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 2.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004027 | | | 7.15 Nlocal: 314 ave 314 max 314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2778 ave 2778 max 2778 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: 16864 ave 16864 max 16864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16864 Ave neighs/atom = 53.707 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 = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 5 34 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 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) = 4.568 | 4.568 | 4.568 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 1096.7053 0 1096.7053 -4632.7545 Loop time of 1.19209e-06 on 1 procs for 0 steps with 314 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: 314 ave 314 max 314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2790 ave 2790 max 2790 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: 16868 ave 16868 max 16868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16868 Ave neighs/atom = 53.7197 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) = 4.568 | 4.568 | 4.568 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 1096.7053 -1106.6068 11.383877 91.453465 3.603037 -4632.7545 -4632.7545 15.455593 -13895.334 -18.385117 2.3542448 78.729562 Loop time of 1.90735e-06 on 1 procs for 0 steps with 314 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: 314 ave 314 max 314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2790 ave 2790 max 2790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16868 ave 16868 max 16868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16868 Ave neighs/atom = 53.7197 Neighbor list builds = 0 Dangerous builds = 0 314 1096.70526645533 eV 2.35424482894592 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00