LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.99461 3.99461 3.99461 Created orthogonal box = (0 -66.1265 0) to (66.1225 66.1265 3.99461) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.30911 5.30911 3.99461 Created 1097 atoms create_atoms CPU = 0.000422955 secs 1097 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.30911 5.30911 3.99461 Created 1097 atoms create_atoms CPU = 0.000277996 secs 1097 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 = 7.6001 ghost atom cutoff = 7.6001 binsize = 3.80005, bins = 18 35 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 7.6001 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 27 atoms, new total = 2167 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 = 7.6001 ghost atom cutoff = 7.6001 binsize = 3.80005, bins = 18 35 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6001 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) = 5.647 | 5.647 | 5.647 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7083.4496 0 -7083.4496 388.05509 126 0 -7100.6561 0 -7100.6561 -2939.6155 Loop time of 3.74172 on 1 procs for 126 steps with 2167 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -7083.4495596 -7100.65608281 -7100.65608281 Force two-norm initial, final = 15.6203 0.0056648 Force max component initial, final = 3.44937 0.00121691 Final line search alpha, max atom move = 0.000244141 2.97098e-07 Iterations, force evaluations = 126 264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7039 | 3.7039 | 3.7039 | 0.0 | 98.99 Neigh | 0.0073941 | 0.0073941 | 0.0073941 | 0.0 | 0.20 Comm | 0.018886 | 0.018886 | 0.018886 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01157 | | | 0.31 Nlocal: 2167 ave 2167 max 2167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12668 ave 12668 max 12668 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: 282576 ave 282576 max 282576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282576 Ave neighs/atom = 130.4 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 : 126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.648 | 5.648 | 5.648 Mbytes Step Temp E_pair E_mol TotEng Press Volume 126 0 -7100.6561 0 -7100.6561 -2939.6155 34932.479 153 0 -7100.7873 0 -7100.7873 -935.31244 34754.575 Loop time of 1.21771 on 1 procs for 27 steps with 2167 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 = -7100.65608281 -7100.78729005 -7100.78729005 Force two-norm initial, final = 72.7518 0.0847361 Force max component initial, final = 54.3909 0.0724447 Final line search alpha, max atom move = 1.10313e-06 7.9916e-08 Iterations, force evaluations = 27 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1938 | 1.1938 | 1.1938 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0052521 | 0.0052521 | 0.0052521 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01865 | | | 1.53 Nlocal: 2167 ave 2167 max 2167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12703 ave 12703 max 12703 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: 284766 ave 284766 max 284766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284766 Ave neighs/atom = 131.41 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6001 ghost atom cutoff = 7.6001 binsize = 3.80005, bins = 18 35 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6001 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) = 5.786 | 5.786 | 5.786 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7100.7873 0 -7100.7873 -935.31244 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2167 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: 2167 ave 2167 max 2167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12703 ave 12703 max 12703 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: 285106 ave 285106 max 285106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285106 Ave neighs/atom = 131.567 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.786 | 5.786 | 5.786 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 -7100.7873 -7100.7873 65.967733 132.25306 3.9835906 -935.31244 -935.31244 3.331863 -2809.5941 0.32488581 2.5039679 1019.9483 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2167 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: 2167 ave 2167 max 2167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12703 ave 12703 max 12703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 142553 ave 142553 max 142553 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285106 ave 285106 max 285106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285106 Ave neighs/atom = 131.567 Neighbor list builds = 0 Dangerous builds = 0 2167 -7100.78729005388 eV 2.5039679472237 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05