LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.04999995232 Lattice spacing in x,y,z = 4.05 4.05 4.05 region whole block 0 68.84999918944001 -68.85404918939233 68.85404918939233 0 4.04999995232 units box create_box 2 whole Created orthogonal box = (0 -68.854 0) to (68.85 68.854 4.05) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 68.85404918939233 INF INF units box lattice fcc 4.04999995232 orient x 15 -8 0 orient y 8 15 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.47941 5.47941 4.05 create_atoms 1 region upper Created 1158 atoms group upper type 1 1158 atoms in group upper mass 1 26.981538 displace_atoms upper move 7.65 0 0.3333333333333333 region lower block INF INF -68.85404918939233 0.0 INF INF units box lattice fcc 4.04999995232 orient x 15 8 0 orient y -8 15 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.47941 5.47941 4.05 create_atoms 2 region lower Created 1158 atoms group lower type 2 1158 atoms in group lower displace_atoms lower move -7.65 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Zope_Mishin_Al__MO_664470114311_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.02499997616 all all Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, 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 = 2282 min_style cg minimize 1e-15 1e-15 5000 10000 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, 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 Per MPI rank memory allocation (min/avg/max) = 9.836 | 9.836 | 9.836 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7630.1865 0 -7630.1865 -3130.9255 303 0 -7648.5952 0 -7648.5952 -5882.115 Loop time of 3.66228 on 1 procs for 303 steps with 2282 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 = -7630.1864706 -7648.59520628 -7648.59520628 Force two-norm initial, final = 10.4241 7.22467e-06 Force max component initial, final = 1.59904 5.51032e-07 Final line search alpha, max atom move = 1 5.51032e-07 Iterations, force evaluations = 303 581 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5894 | 3.5894 | 3.5894 | 0.0 | 98.01 Neigh | 0.023958 | 0.023958 | 0.023958 | 0.0 | 0.65 Comm | 0.02228 | 0.02228 | 0.02228 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0266 | | | 0.73 Nlocal: 2282 ave 2282 max 2282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13793 ave 13793 max 13793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 333938 ave 333938 max 333938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333938 Ave neighs/atom = 146.336 Neighbor list builds = 4 Dangerous builds = 0 fix 1 all box/relax x 0.0 z 0.0 couple none vmax 0.001 minimize 1.0e-25 1.0e-25 1000 10000 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Per MPI rank memory allocation (min/avg/max) = 9.839 | 9.839 | 9.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 303 0 -7648.5952 0 -7648.5952 -5882.115 38398.87 1303 0 -7648.9974 0 -7648.9974 -1116.6918 38164.724 Loop time of 12.7194 on 1 procs for 1000 steps with 2282 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 = -7648.59520628 -7648.9973769 -7648.99737691 Force two-norm initial, final = 182.076 0.00570894 Force max component initial, final = 138.558 0.00516202 Final line search alpha, max atom move = 0.754721 0.00389588 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.32 | 12.32 | 12.32 | 0.0 | 96.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070309 | 0.070309 | 0.070309 | 0.0 | 0.55 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3289 | | | 2.59 Nlocal: 2282 ave 2282 max 2282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13793 ave 13793 max 13793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 334028 ave 334028 max 334028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334028 Ave neighs/atom = 146.375 Neighbor list builds = 0 Dangerous builds = 0 unfix 1 compute csym all centro/atom fcc compute csymsum all reduce sum c_csym compute eng all pe/atom compute eatoms all reduce sum c_eng compute distance all pair/local dist compute mindist all reduce min c_distance reset_timestep 0 run 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, 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 Per MPI rank memory allocation (min/avg/max) = 9.349 | 9.349 | 9.349 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7648.9974 0 -7648.9974 -1116.6918 Loop time of 0 on 1 procs for 0 steps with 2282 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: 2282 ave 2282 max 2282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13793 ave 13793 max 13793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 334218 ave 334218 max 334218 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 = 334218 Ave neighs/atom = 146.458 Neighbor list builds = 0 Dangerous builds = 0 thermo 0 thermo_style custom step pe lx ly lz press pxx pyy pzz c_eatoms c_mindist c_csymsum run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Per MPI rank memory allocation (min/avg/max) = 9.349 | 9.349 | 9.349 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -7648.9974 68.695992 137.7081 4.0343284 -1116.6918 0.2162198 -3350.3121 0.02040483 -7648.9974 2.5469972 1437.5919 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2282 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: 2282 ave 2282 max 2282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13793 ave 13793 max 13793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 334218 ave 334218 max 334218 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 396244 ave 396244 max 396244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 396244 Ave neighs/atom = 173.639 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_056.1450/energy.out -7648.99737690373 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_056.1450/numatoms.out 2282 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_056.1450/mindistance.out 2.5469971728065 write_dump all cfg output/dump_056.1450/dump_post.cfg mass type xs ys zs id type xs ys zs c_csym c_eng modify element Al Al print "This indicates that LAMMPS ran successfully" file output/dump_056.1450/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:16