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 = 2.65344 2.65344 2.65344 Created orthogonal box = (0 -42.7881 0) to (21.3927 42.7881 2.65344) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.62031 3.62031 2.65344 Created 261 atoms create_atoms CPU = 0.000195026 secs 261 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.62031 3.62031 2.65344 Created 261 atoms create_atoms CPU = 5.91278e-05 secs 261 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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 6 23 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 7.5466 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 514 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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 6 23 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 4.52 | 4.52 | 4.52 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4209.9813 0 -4209.9813 45189.316 69 0 -4281.6969 0 -4281.6969 -14814.339 Loop time of 1.71714 on 1 procs for 69 steps with 514 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4209.98134307 -4281.69344897 -4281.69693918 Force two-norm initial, final = 147.626 0.381493 Force max component initial, final = 66.6204 0.0390383 Final line search alpha, max atom move = 0.53632 0.020937 Iterations, force evaluations = 69 126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7073 | 1.7073 | 1.7073 | 0.0 | 99.43 Neigh | 0.0027471 | 0.0027471 | 0.0027471 | 0.0 | 0.16 Comm | 0.0050199 | 0.0050199 | 0.0050199 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002037 | | | 0.12 Nlocal: 514 ave 514 max 514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6287 ave 6287 max 6287 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: 91360 ave 91360 max 91360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91360 Ave neighs/atom = 177.743 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 : 69 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.528 | 4.528 | 4.528 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69 0 -4281.6969 0 -4281.6969 -14814.339 4857.6886 74 0 -4281.9241 0 -4281.9241 6017.0127 4843.0274 Loop time of 0.111719 on 1 procs for 5 steps with 514 atoms 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4281.69693918 -4281.9230891 -4281.92413724 Force two-norm initial, final = 113.615 1.8043 Force max component initial, final = 111.912 1.46613 Final line search alpha, max atom move = 0.000186774 0.000273835 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11069 | 0.11069 | 0.11069 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00027442 | 0.00027442 | 0.00027442 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007508 | | | 0.67 Nlocal: 514 ave 514 max 514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6696 ave 6696 max 6696 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: 91434 ave 91434 max 91434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91434 Ave neighs/atom = 177.887 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 = 7.5466 ghost atom cutoff = 7.5466 binsize = 3.7733, bins = 6 23 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5466 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) = 4.666 | 4.666 | 4.666 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4281.9241 0 -4281.9241 6017.0127 Loop time of 1.19209e-06 on 1 procs for 0 steps with 514 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: 514 ave 514 max 514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6696 ave 6696 max 6696 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: 91516 ave 91516 max 91516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91516 Ave neighs/atom = 178.047 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) = 4.666 | 4.666 | 4.666 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 -4281.9241 -4281.9241 21.420009 85.576279 2.6420673 6017.0127 6017.0127 485.64576 17264.35 301.0424 2.135425 275.09049 Loop time of 1.19209e-06 on 1 procs for 0 steps with 514 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: 514 ave 514 max 514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6696 ave 6696 max 6696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45758 ave 45758 max 45758 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 91516 ave 91516 max 91516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91516 Ave neighs/atom = 178.047 Neighbor list builds = 0 Dangerous builds = 0 514 -4281.92413724329 eV 2.13542503505819 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01