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 = 2.86 2.86 2.86 Created orthogonal box = (0 -53.9652 0) to (26.9812 53.9652 2.86) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.94107 3.94107 2.86 Created 357 atoms create_atoms CPU = 0.000190973 secs 357 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.94107 3.94107 2.86 Created 357 atoms create_atoms CPU = 7.51019e-05 secs 357 atoms in group lower Displacing atoms ... 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 8 31 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 7.18 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 1 atoms, new total = 713 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 8 31 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 4.559 | 4.559 | 4.559 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2770.4155 0 -2770.4155 109869.96 508 0 -3061.8895 0 -3061.8895 54772.04 Loop time of 2.40539 on 1 procs for 508 steps with 713 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2770.41551744 -3061.88639896 -3061.88945021 Force two-norm initial, final = 162.986 0.330498 Force max component initial, final = 44.4599 0.133858 Final line search alpha, max atom move = 1 0.133858 Iterations, force evaluations = 508 997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3241 | 2.3241 | 2.3241 | 0.0 | 96.62 Neigh | 0.013358 | 0.013358 | 0.013358 | 0.0 | 0.56 Comm | 0.0464 | 0.0464 | 0.0464 | 0.0 | 1.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02152 | | | 0.89 Nlocal: 713 ave 713 max 713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6804 ave 6804 max 6804 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: 95020 ave 95020 max 95020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95020 Ave neighs/atom = 133.268 Neighbor list builds = 5 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 : 508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.559 | 4.559 | 4.559 Mbytes Step Temp E_pair E_mol TotEng Press Volume 508 0 -3061.8895 0 -3061.8895 54772.04 8328.5728 625 0 -3105.6497 0 -3105.6497 44599.919 8331.8679 Loop time of 0.302807 on 1 procs for 117 steps with 713 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3061.88945021 -3105.64833426 -3105.64968686 Force two-norm initial, final = 849.923 6.69285 Force max component initial, final = 706.932 4.65681 Final line search alpha, max atom move = 0.00052519 0.00244571 Iterations, force evaluations = 117 126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27947 | 0.27947 | 0.27947 | 0.0 | 92.29 Neigh | 0.002888 | 0.002888 | 0.002888 | 0.0 | 0.95 Comm | 0.0049229 | 0.0049229 | 0.0049229 | 0.0 | 1.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01553 | | | 5.13 Nlocal: 713 ave 713 max 713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 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: 96198 ave 96198 max 96198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96198 Ave neighs/atom = 134.92 Neighbor list builds = 1 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 9 31 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 4.701 | 4.701 | 4.701 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3105.6497 0 -3105.6497 44599.919 Loop time of 2.14577e-06 on 1 procs for 0 steps with 713 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 | | 2.146e-06 | | |100.00 Nlocal: 713 ave 713 max 713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 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: 96982 ave 96982 max 96982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96982 Ave neighs/atom = 136.02 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) = 4.701 | 4.701 | 4.701 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 -3105.6497 -3105.6497 28.872523 107.93042 2.6737067 44599.919 44599.919 707.90232 132254.7 837.15258 2.2966956 2365.7497 Loop time of 2.14577e-06 on 1 procs for 0 steps with 713 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 | | 2.146e-06 | | |100.00 Nlocal: 713 ave 713 max 713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48491 ave 48491 max 48491 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 96982 ave 96982 max 96982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96982 Ave neighs/atom = 136.02 Neighbor list builds = 0 Dangerous builds = 0 713 -3105.6496868646 eV 2.29669564412184 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02