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 = 3.62843 3.62843 3.62843 Created orthogonal box = (0 -44.8848 0) to (14.9604 44.8848 3.62843) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.40012 4.40012 3.62843 Created 206 atoms create_atoms CPU = 0.000193119 secs 206 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.40012 4.40012 3.62843 Created 206 atoms create_atoms CPU = 6.60419e-05 secs 206 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 4 24 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 7.54989 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 410 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 4 24 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 4.489 | 4.489 | 4.489 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1648.901 0 -1648.901 71198.005 80 0 -1714.1137 0 -1714.1137 7779.8075 Loop time of 0.22455 on 1 procs for 80 steps with 410 atoms 98.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1648.90101081 -1714.11202428 -1714.11371681 Force two-norm initial, final = 84.1848 0.175768 Force max component initial, final = 18.808 0.045069 Final line search alpha, max atom move = 1 0.045069 Iterations, force evaluations = 80 148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21671 | 0.21671 | 0.21671 | 0.0 | 96.51 Neigh | 0.0018761 | 0.0018761 | 0.0018761 | 0.0 | 0.84 Comm | 0.0040448 | 0.0040448 | 0.0040448 | 0.0 | 1.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001917 | | | 0.85 Nlocal: 410 ave 410 max 410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4465 ave 4465 max 4465 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: 58804 ave 58804 max 58804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58804 Ave neighs/atom = 143.424 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 : 80 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.489 | 4.489 | 4.489 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80 0 -1714.1137 0 -1714.1137 7779.8075 4872.9414 297 0 -1721.2007 0 -1721.2007 -2014.5226 4875.0903 Loop time of 0.380754 on 1 procs for 217 steps with 410 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 = -1714.11371681 -1721.19898608 -1721.20068682 Force two-norm initial, final = 116.582 4.0905 Force max component initial, final = 115.159 2.35995 Final line search alpha, max atom move = 0.000517292 0.00122078 Iterations, force evaluations = 217 230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35365 | 0.35365 | 0.35365 | 0.0 | 92.88 Neigh | 0.001853 | 0.001853 | 0.001853 | 0.0 | 0.49 Comm | 0.0059485 | 0.0059485 | 0.0059485 | 0.0 | 1.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0193 | | | 5.07 Nlocal: 410 ave 410 max 410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4585 ave 4585 max 4585 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: 62286 ave 62286 max 62286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62286 Ave neighs/atom = 151.917 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 4 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 4.617 | 4.617 | 4.617 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1721.2007 0 -1721.2007 -2014.5226 Loop time of 9.53674e-07 on 1 procs for 0 steps with 410 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: 410 ave 410 max 410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4585 ave 4585 max 4585 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: 62436 ave 62436 max 62436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62436 Ave neighs/atom = 152.283 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) = 4.617 | 4.617 | 4.617 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 -1721.2007 -1721.2007 14.004779 89.769634 3.8777244 -2014.5226 -2014.5226 647.98052 -7520.4214 828.87315 2.329146 285.14104 Loop time of 1.19209e-06 on 1 procs for 0 steps with 410 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: 410 ave 410 max 410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4585 ave 4585 max 4585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31218 ave 31218 max 31218 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62436 ave 62436 max 62436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62436 Ave neighs/atom = 152.283 Neighbor list builds = 0 Dangerous builds = 0 410 -1721.20058907059 eV 2.3291459906124 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00