LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.02485 4.02485 4.02485 Created orthogonal box = (0 -79.8949 0) to (79.8909 79.8949 4.02485) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.67753 5.67753 4.02485 Created 1577 atoms 1577 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.67753 5.67753 4.02485 Created 1577 atoms 1577 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 = 8.365 ghost atom cutoff = 8.365 binsize = 4.1825, bins = 20 39 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: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Deleted 35 atoms, new total = 3119 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../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 = 8.365 ghost atom cutoff = 8.365 binsize = 4.1825, bins = 20 39 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 10.04 | 10.04 | 10.04 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8211.7984 0 -8211.7984 -1839.4646 401 0 -8240.6605 0 -8240.6605 -6279.532 Loop time of 5.62881 on 1 procs for 401 steps with 3119 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8211.79844796 -8240.6605405 -8240.6605405 Force two-norm initial, final = 15.3923 5.17447e-06 Force max component initial, final = 2.60981 1.77593e-06 Final line search alpha, max atom move = 1 1.77593e-06 Iterations, force evaluations = 401 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5153 | 5.5153 | 5.5153 | 0.0 | 97.98 Neigh | 0.030992 | 0.030992 | 0.030992 | 0.0 | 0.55 Comm | 0.038808 | 0.038808 | 0.038808 | 0.0 | 0.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04372 | | | 0.78 Nlocal: 3119 ave 3119 max 3119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17671 ave 17671 max 17671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 366939 ave 366939 max 366939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 366939 Ave neighs/atom = 117.646 Neighbor list builds = 4 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.04 | 10.04 | 10.04 Mbytes Step Temp E_pair E_mol TotEng Press Volume 401 0 -8240.6605 0 -8240.6605 -6279.532 51380.189 1401 0 -8241.169 0 -8241.169 -1669.6172 51077.82 Loop time of 15.4023 on 1 procs for 1000 steps with 3119 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -8240.6605405 -8241.16895725 -8241.16895725 Force two-norm initial, final = 235.108 0.00404952 Force max component initial, final = 181.59 0.00296422 Final line search alpha, max atom move = 1 0.00296422 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.891 | 14.891 | 14.891 | 0.0 | 96.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092763 | 0.092763 | 0.092763 | 0.0 | 0.60 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4186 | | | 2.72 Nlocal: 3119 ave 3119 max 3119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17666 ave 17666 max 17666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 367048 ave 367048 max 367048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367048 Ave neighs/atom = 117.681 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (../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 = 8.365 ghost atom cutoff = 8.365 binsize = 4.1825, bins = 20 39 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff 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) = 9.551 | 9.551 | 9.551 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8241.169 0 -8241.169 -1669.6172 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3119 atoms 0.0% CPU use with 1 MPI tasks x no 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: 3119 ave 3119 max 3119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17681 ave 17681 max 17681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 367144 ave 367144 max 367144 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367144 Ave neighs/atom = 117.712 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (../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) = 9.551 | 9.551 | 9.551 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -8241.169 79.74244 159.78985 4.0086085 -1669.6172 -0.041639808 -5008.7172 -0.092604601 -8241.169 2.5763693 397.36686 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3119 atoms 0.0% CPU use with 1 MPI tasks x no 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: 3119 ave 3119 max 3119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17681 ave 17681 max 17681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 367144 ave 367144 max 367144 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 437346 ave 437346 max 437346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437346 Ave neighs/atom = 140.22 Neighbor list builds = 0 Dangerous builds = 0 -8241.16895724951 3119 2.57636927355638 This indicates that LAMMPS ran successfully Total wall time: 0:00:21