LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05001 4.05001 4.05001 Created orthogonal box = (0 -74.6825 0) to (37.3392 74.6825 4.05001) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.83214 4.83214 4.05001 Created 681 atoms 681 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.83214 4.83214 4.05001 Created 681 atoms 681 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 = 7.58441 ghost atom cutoff = 7.58441 binsize = 3.79221, bins = 10 40 2 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 11 atoms, new total = 1351 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 = 7.58441 ghost atom cutoff = 7.58441 binsize = 3.79221, bins = 10 40 2 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) = 5.023 | 5.023 | 5.023 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4548.308 0 -4548.308 3189.4113 395 0 -4568.8165 0 -4568.8165 -1888.9338 Loop time of 3.28399 on 1 procs for 395 steps with 1351 atoms 71.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4548.30803402 -4568.81651204 -4568.81651204 Force two-norm initial, final = 32.2588 1.53711e-05 Force max component initial, final = 8.10465 5.87271e-06 Final line search alpha, max atom move = 1 5.87271e-06 Iterations, force evaluations = 395 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1479 | 3.1479 | 3.1479 | 0.0 | 95.86 Neigh | 0.020553 | 0.020553 | 0.020553 | 0.0 | 0.63 Comm | 0.077944 | 0.077944 | 0.077944 | 0.0 | 2.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03762 | | | 1.15 Nlocal: 1351 ave 1351 max 1351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9104 ave 9104 max 9104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133533 ave 133533 max 133533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133533 Ave neighs/atom = 98.8401 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 : 395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.023 | 5.023 | 5.023 Mbytes Step Temp E_pair E_mol TotEng Press Volume 395 0 -4568.8165 0 -4568.8165 -1888.9338 22587.639 1395 0 -4568.8481 0 -4568.8481 -118.21222 22534.74 Loop time of 8.11397 on 1 procs for 1000 steps with 1351 atoms 70.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -4568.81651204 -4568.84809151 -4568.84809153 Force two-norm initial, final = 37.644 0.0150835 Force max component initial, final = 28.0959 0.0132702 Final line search alpha, max atom move = 0.0423893 0.000562513 Iterations, force evaluations = 1000 1999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6835 | 7.6835 | 7.6835 | 0.0 | 94.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066414 | 0.066414 | 0.066414 | 0.0 | 0.82 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3641 | | | 4.49 Nlocal: 1351 ave 1351 max 1351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9099 ave 9099 max 9099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133047 ave 133047 max 133047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133047 Ave neighs/atom = 98.4804 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 = 7.58441 ghost atom cutoff = 7.58441 binsize = 3.79221, bins = 10 40 2 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) = 5.161 | 5.161 | 5.161 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4568.8481 0 -4568.8481 -118.21222 Loop time of 0 on 1 procs for 0 steps with 1351 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: 1351 ave 1351 max 1351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9099 ave 9099 max 9099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139634 ave 139634 max 139634 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 = 139634 Ave neighs/atom = 103.356 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) = 5.161 | 5.161 | 5.161 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -4568.8481 37.280451 149.3651 4.0468981 -118.21222 0.94199634 -355.17552 -0.40312375 -4568.8481 2.5347915 559.85723 Loop time of 0 on 1 procs for 0 steps with 1351 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: 1351 ave 1351 max 1351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9099 ave 9099 max 9099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139634 ave 139634 max 139634 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 164808 ave 164808 max 164808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 164808 Ave neighs/atom = 121.99 Neighbor list builds = 0 Dangerous builds = 0 -4568.84809153249 1351 2.5347914947309 This indicates that LAMMPS ran successfully Total wall time: 0:00:11