LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.04527 4.04527 4.04527 Created orthogonal box = (0 -75.2504 0) to (75.2464 75.2504 4.04527) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.65435 5.65435 4.04527 Created 1386 atoms 1386 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.65435 5.65435 4.04527 Created 1386 atoms 1386 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 16 32 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 34 atoms, new total = 2738 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 16 32 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) = 10.78 | 10.78 | 10.78 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9298.6811 0 -9298.6811 -1343.9614 312 0 -9317.9033 0 -9317.9033 -4733.2594 Loop time of 7.21852 on 1 procs for 312 steps with 2738 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9298.68110332 -9317.90328101 -9317.90328101 Force two-norm initial, final = 20.0683 2.92637e-06 Force max component initial, final = 3.98079 5.20393e-07 Final line search alpha, max atom move = 1 5.20393e-07 Iterations, force evaluations = 312 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1144 | 7.1144 | 7.1144 | 0.0 | 98.56 Neigh | 0.014835 | 0.014835 | 0.014835 | 0.0 | 0.21 Comm | 0.055015 | 0.055015 | 0.055015 | 0.0 | 0.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03431 | | | 0.48 Nlocal: 2738 ave 2738 max 2738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20429 ave 20429 max 20429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 500696 ave 500696 max 500696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 500696 Ave neighs/atom = 182.869 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 : 312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.78 | 10.78 | 10.78 Mbytes Step Temp E_pair E_mol TotEng Press Volume 312 0 -9317.9033 0 -9317.9033 -4733.2594 45811.251 1312 0 -9318.2177 0 -9318.2177 -1159.3001 45604.257 Loop time of 24.172 on 1 procs for 1000 steps with 2738 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -9317.90328101 -9318.21768144 -9318.21768143 Force two-norm initial, final = 166.085 0.00383018 Force max component initial, final = 141.76 0.00261127 Final line search alpha, max atom move = 0.155999 0.000407356 Iterations, force evaluations = 1000 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.394 | 23.394 | 23.394 | 0.0 | 96.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15207 | 0.15207 | 0.15207 | 0.0 | 0.63 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.6261 | | | 2.59 Nlocal: 2738 ave 2738 max 2738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20428 ave 20428 max 20428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 492412 ave 492412 max 492412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 492412 Ave neighs/atom = 179.844 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 16 32 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) = 10.29 | 10.29 | 10.29 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9318.2177 0 -9318.2177 -1159.3001 Loop time of 0 on 1 procs for 0 steps with 2738 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 | | 0 | | | 0.00 Nlocal: 2738 ave 2738 max 2738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20428 ave 20428 max 20428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 501784 ave 501784 max 501784 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 = 501784 Ave neighs/atom = 183.267 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) = 10.29 | 10.29 | 10.29 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -9318.2177 75.216817 150.50085 4.0285751 -1159.3001 -0.074083998 -3477.7347 -0.091361068 -9318.2177 2.4156318 988.42104 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2738 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: 2738 ave 2738 max 2738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20428 ave 20428 max 20428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 501784 ave 501784 max 501784 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 587104 ave 587104 max 587104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 587104 Ave neighs/atom = 214.428 Neighbor list builds = 0 Dangerous builds = 0 -9318.21768143655 2738 2.41563183315905 This indicates that LAMMPS ran successfully Total wall time: 0:00:31