LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 -71.6559 0) to (71.6518 71.6559 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.72299 5.72299 4.05 Created 1254 atoms 1254 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.72299 5.72299 4.05 Created 1254 atoms 1254 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 18 35 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 32 atoms, new total = 2476 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 18 35 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) = 9.515 | 9.515 | 9.515 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8277.0783 0 -8277.0783 -1584.2562 289 0 -8305.6191 0 -8305.6191 -7384.8838 Loop time of 3.54231 on 1 procs for 289 steps with 2476 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8277.07827118 -8305.61911013 -8305.61911013 Force two-norm initial, final = 14.8939 3.23082e-05 Force max component initial, final = 2.56171 4.02435e-06 Final line search alpha, max atom move = 1 4.02435e-06 Iterations, force evaluations = 289 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4773 | 3.4773 | 3.4773 | 0.0 | 98.16 Neigh | 0.0074511 | 0.0074511 | 0.0074511 | 0.0 | 0.21 Comm | 0.031138 | 0.031138 | 0.031138 | 0.0 | 0.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02641 | | | 0.75 Nlocal: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14558 ave 14558 max 14558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 290936 ave 290936 max 290936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 290936 Ave neighs/atom = 117.502 Neighbor list builds = 1 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 : 289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 9.516 | 9.516 | 9.516 Mbytes Step Temp E_pair E_mol TotEng Press Volume 289 0 -8305.6191 0 -8305.6191 -7384.8838 41587.608 1289 0 -8306.0572 0 -8306.0572 -2569.2207 41331.548 Loop time of 15.0981 on 1 procs for 1000 steps with 2476 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -8305.61911013 -8306.0571993 -8306.05719948 Force two-norm initial, final = 199.482 0.103635 Force max component initial, final = 145.091 0.100285 Final line search alpha, max atom move = 0.0299294 0.00300148 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.467 | 14.467 | 14.467 | 0.0 | 95.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097316 | 0.097316 | 0.097316 | 0.0 | 0.64 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.534 | | | 3.54 Nlocal: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14551 ave 14551 max 14551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 291152 ave 291152 max 291152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 291152 Ave neighs/atom = 117.59 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 18 35 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) = 9.029 | 9.029 | 9.029 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8306.0572 0 -8306.0572 -2569.2207 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2476 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: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14572 ave 14572 max 14572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 291269 ave 291269 max 291269 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 = 291269 Ave neighs/atom = 117.637 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) = 9.029 | 9.029 | 9.029 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -8306.0572 71.458804 143.31173 4.0359353 -2569.2207 -3.8769857 -7703.191 -0.59408885 -8306.0572 2.6174336 270.82947 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2476 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 | | 1.192e-06 | | |100.00 Nlocal: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14572 ave 14572 max 14572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 291269 ave 291269 max 291269 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 346328 ave 346328 max 346328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 346328 Ave neighs/atom = 139.874 Neighbor list builds = 0 Dangerous builds = 0 -8306.05719947898 2476 2.61743360068177 This indicates that LAMMPS ran successfully Total wall time: 0:00:18