LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.04999986291 Lattice spacing in x,y,z = 4.05 4.05 4.05 region whole block 0 42.28323992982611 -42.28728992968902 42.28728992968902 0 4.04999986291 units box create_box 2 whole Created orthogonal box = (0 -42.2873 0) to (42.2832 42.2873 4.05) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 42.28728992968902 INF INF units box lattice fcc 4.04999986291 orient x 10 -3 0 orient y 3 10 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.04296 5.04296 4.05 create_atoms 1 region upper Created 437 atoms group upper type 1 437 atoms in group upper mass 1 26.981538 displace_atoms upper move 4.698137929009748 0 0.3333333333333333 region lower block INF INF -42.28728992968902 0.0 INF INF units box lattice fcc 4.04999986291 orient x 10 3 0 orient y -3 10 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.04296 5.04296 4.05 create_atoms 2 region lower Created 437 atoms group lower type 2 437 atoms in group lower displace_atoms lower move -4.698137929009748 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Mishin_NiAl__MO_101214310689_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.02499993146 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 = 10 20 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 17 atoms, new total = 857 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 = 10 20 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) = 4.906 | 4.906 | 4.906 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2858.3169 0 -2858.3169 -3083.491 188 0 -2867.2395 0 -2867.2395 -6001.1629 Loop time of 1.08132 on 1 procs for 188 steps with 857 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2858.3168875 -2867.23946603 -2867.23946603 Force two-norm initial, final = 8.7338 9.08929e-06 Force max component initial, final = 2.14932 1.23864e-06 Final line search alpha, max atom move = 1 1.23864e-06 Iterations, force evaluations = 188 367 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0667 | 1.0667 | 1.0667 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0080366 | 0.0080366 | 0.0080366 | 0.0 | 0.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006629 | | | 0.61 Nlocal: 857 ave 857 max 857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6418 ave 6418 max 6418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125826 ave 125826 max 125826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125826 Ave neighs/atom = 146.821 Neighbor list builds = 0 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) = 4.906 | 4.906 | 4.906 Mbytes Step Temp E_pair E_mol TotEng Press Volume 188 0 -2867.2395 0 -2867.2395 -6001.1629 14483.153 1188 0 -2867.3933 0 -2867.3933 -1182.1577 14393.194 Loop time of 5.87764 on 1 procs for 1000 steps with 857 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -2867.23946603 -2867.39334901 -2867.39334901 Force two-norm initial, final = 69.4369 0.00111501 Force max component initial, final = 50.54 0.000636633 Final line search alpha, max atom move = 1 0.000636633 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6657 | 5.6657 | 5.6657 | 0.0 | 96.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039369 | 0.039369 | 0.039369 | 0.0 | 0.67 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1725 | | | 2.94 Nlocal: 857 ave 857 max 857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6501 ave 6501 max 6501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125698 ave 125698 max 125698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125698 Ave neighs/atom = 146.672 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 = 10 20 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) = 5.044 | 5.044 | 5.044 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2867.3933 0 -2867.3933 -1182.1577 Loop time of 0 on 1 procs for 0 steps with 857 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: 857 ave 857 max 857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6534 ave 6534 max 6534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125916 ave 125916 max 125916 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 = 125916 Ave neighs/atom = 146.926 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) = 5.044 | 5.044 | 5.044 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -2867.3933 42.166779 84.57458 4.0359604 -1182.1577 0.042583125 -3546.5864 0.070621069 -2867.3933 2.5614175 764.60965 Loop time of 9.53674e-07 on 1 procs for 0 steps with 857 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: 857 ave 857 max 857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6534 ave 6534 max 6534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125916 ave 125916 max 125916 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 147764 ave 147764 max 147764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147764 Ave neighs/atom = 172.42 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_033.3985/energy.out -2867.39334900768 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_033.3985/numatoms.out 857 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_033.3985/mindistance.out 2.56141745974245 write_dump all cfg output/dump_033.3985/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_033.3985/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:07