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 = 2.57097 2.57097 2.57097 Created orthogonal box = (0 -36.7234 0) to (25.9655 36.7234 3.6359) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.07303 3.24007 3.6359 Created 824 atoms create_atoms CPU = 0.000326157 secs 824 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.07303 3.24007 3.6359 Created 824 atoms create_atoms CPU = 0.000215054 secs 824 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 6 16 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 9.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 48 atoms, new total = 1600 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 6 16 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2 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) = 13.48 | 13.48 | 13.48 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 4717.3592 0 4717.3592 18894888 1 0 4717.3592 0 4717.3592 18894888 Loop time of 1.54726 on 1 procs for 1 steps with 1600 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 4717.35919936 4717.35919936 4717.35919936 Force two-norm initial, final = 260.991 260.991 Force max component initial, final = 31.2571 31.2571 Final line search alpha, max atom move = 9.3111e-14 2.91038e-12 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5412 | 1.5412 | 1.5412 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0047042 | 0.0047042 | 0.0047042 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001374 | | | 0.09 Nlocal: 1600 ave 1600 max 1600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18836 ave 18836 max 18836 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: 1.20254e+06 ave 1.20254e+06 max 1.20254e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1202544 Ave neighs/atom = 751.59 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 : 1 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.48 | 13.48 | 13.48 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1 0 4717.3592 0 4717.3592 18894888 6933.9815 2 0 4717.3592 0 4717.3592 18894888 6933.9815 Loop time of 1.57153 on 1 procs for 1 steps with 1600 atoms 100.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 4717.35919936 4717.35919936 4717.35919936 Force two-norm initial, final = 115975 115975 Force max component initial, final = 82117.8 82117.8 Final line search alpha, max atom move = 7.08831e-19 5.82077e-14 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5576 | 1.5576 | 1.5576 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0037601 | 0.0037601 | 0.0037601 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01017 | | | 0.65 Nlocal: 1600 ave 1600 max 1600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18836 ave 18836 max 18836 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: 1.20254e+06 ave 1.20254e+06 max 1.20254e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1202544 Ave neighs/atom = 751.59 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 6 16 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2 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 | 13 | 13 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 4717.3592 0 4717.3592 18894888 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1600 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: 1600 ave 1600 max 1600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18836 ave 18836 max 18836 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: 1.20254e+06 ave 1.20254e+06 max 1.20254e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1202544 Ave neighs/atom = 751.59 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 | 13 | 13 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 4717.3592 4717.3592 25.965546 73.446796 3.6359037 18894888 18894888 18922828 18787576 18974260 1.7815661 673.35039 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1600 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: 1600 ave 1600 max 1600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18836 ave 18836 max 18836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 601272 ave 601272 max 601272 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20254e+06 ave 1.20254e+06 max 1.20254e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1202544 Ave neighs/atom = 751.59 Neighbor list builds = 0 Dangerous builds = 0 1600 4717.35919936435 eV 1.78156612845664 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03