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 -45.415 0) to (26.2189 45.415 4.45305) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.03367 4.07547 4.45305 Created 1250 atoms create_atoms CPU = 0.000748873 secs 1250 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.03367 4.07547 4.45305 Created 1250 atoms create_atoms CPU = 0.000633955 secs 1250 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 20 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 36 atoms, new total = 2464 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 20 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) = 16.03 | 16.03 | 16.03 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 7312.704 0 7312.704 19119358 1 0 7312.704 0 7312.704 19119358 Loop time of 2.42999 on 1 procs for 1 steps with 2464 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 7312.70399093 7312.70399093 7312.70399093 Force two-norm initial, final = 269.307 269.307 Force max component initial, final = 31.7319 31.7319 Final line search alpha, max atom move = 9.1718e-14 2.91038e-12 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4223 | 2.4223 | 2.4223 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.005873 | 0.005873 | 0.005873 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001825 | | | 0.08 Nlocal: 2464 ave 2464 max 2464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 24363 ave 24363 max 24363 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: 1.86417e+06 ave 1.86417e+06 max 1.86417e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1864172 Ave neighs/atom = 756.563 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) = 16.03 | 16.03 | 16.03 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1 0 7312.704 0 7312.704 19119358 10604.771 2 0 7312.704 0 7312.704 19119358 10604.771 Loop time of 2.31274 on 1 procs for 1 steps with 2464 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 7312.70399093 7312.70399093 7312.70399093 Force two-norm initial, final = 179233 179233 Force max component initial, final = 126758 126758 Final line search alpha, max atom move = 2.29601e-19 2.91038e-14 Iterations, force evaluations = 1 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2934 | 2.2934 | 2.2934 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0052683 | 0.0052683 | 0.0052683 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01405 | | | 0.61 Nlocal: 2464 ave 2464 max 2464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 24363 ave 24363 max 24363 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: 1.86417e+06 ave 1.86417e+06 max 1.86417e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1864172 Ave neighs/atom = 756.563 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 20 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) = 15.54 | 15.54 | 15.54 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 7312.704 0 7312.704 19119358 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2464 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: 2464 ave 2464 max 2464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 24363 ave 24363 max 24363 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: 1.86417e+06 ave 1.86417e+06 max 1.86417e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1864172 Ave neighs/atom = 756.563 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) = 15.54 | 15.54 | 15.54 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 7312.704 7312.704 26.218874 90.829986 4.4530544 19119358 19119358 19144229 19063122 19150725 1.3220475 700.02457 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2464 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: 2464 ave 2464 max 2464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 24363 ave 24363 max 24363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 932086 ave 932086 max 932086 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.86417e+06 ave 1.86417e+06 max 1.86417e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1864172 Ave neighs/atom = 756.563 Neighbor list builds = 0 Dangerous builds = 0 2464 7312.70399093129 eV 1.32204746356483 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05