LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.04525975883 Lattice spacing in x,y,z = 4.04526 4.04526 4.04526 region whole block 0 4.045259758830001 -40.45664284805884 40.45664284805884 0 4.045259758830001 units box create_box 2 whole Created orthogonal box = (0 -40.4566 0) to (4.04526 40.4566 4.04526) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 40.45664284805884 INF INF units box lattice fcc 4.04525975883 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.04526 4.04526 4.04526 create_atoms 1 region upper Created 42 atoms group upper type 1 42 atoms in group upper mass 1 26.981538 displace_atoms upper move 0.45 0 0.3333333333333333 region lower block INF INF -40.45664284805884 0.0 INF INF units box lattice fcc 4.04525975883 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.04526 4.04526 4.04526 create_atoms 2 region lower Created 42 atoms group lower type 2 42 atoms in group lower displace_atoms lower move -0.45 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Mendelev_Kramer_Al__MO_106969701023_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.02262987942 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 1 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 4 atoms, new total = 80 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 1 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) = 4.367 | 4.367 | 4.367 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -269.92847 0 -269.92847 10102.764 135 0 -272.85255 0 -272.85255 -74.520302 Loop time of 0.06093 on 1 procs for 135 steps with 80 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -269.928467034 -272.85255194 -272.85255194 Force two-norm initial, final = 8.18972 1.18458e-06 Force max component initial, final = 2.74236 2.3157e-07 Final line search alpha, max atom move = 1 2.3157e-07 Iterations, force evaluations = 135 265 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058367 | 0.058367 | 0.058367 | 0.0 | 95.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019441 | 0.0019441 | 0.0019441 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006185 | | | 1.02 Nlocal: 80 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2615 ave 2615 max 2615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10742 ave 10742 max 10742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10742 Ave neighs/atom = 134.275 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) = 4.37 | 4.37 | 4.37 Mbytes Step Temp E_pair E_mol TotEng Press Volume 135 0 -272.85255 0 -272.85255 -74.520302 1324.0752 500 0 -272.85255 0 -272.85255 -21.181513 1323.9801 Loop time of 0.211265 on 1 procs for 365 steps with 80 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -272.85255194 -272.852553693 -272.852553693 Force two-norm initial, final = 0.0688956 4.31348e-12 Force max component initial, final = 0.0487165 4.26972e-12 Final line search alpha, max atom move = 1 4.26972e-12 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.182 | 0.182 | 0.182 | 0.0 | 86.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0067449 | 0.0067449 | 0.0067449 | 0.0 | 3.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02252 | | | 10.66 Nlocal: 80 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2885 ave 2885 max 2885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10632 ave 10632 max 10632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10632 Ave neighs/atom = 132.9 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 1 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) = 4.507 | 4.507 | 4.507 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -272.85255 0 -272.85255 -21.181513 Loop time of 0 on 1 procs for 0 steps with 80 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: 80 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2885 ave 2885 max 2885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10632 ave 10632 max 10632 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 = 10632 Ave neighs/atom = 132.9 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) = 4.507 | 4.507 | 4.507 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -272.85255 4.0451145 80.913286 4.0451145 -21.181513 -5.1666942e-09 -63.544538 -1.5115423e-10 -272.85255 2.8603279 1.2529557e-24 Loop time of 0 on 1 procs for 0 steps with 80 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: 80 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2885 ave 2885 max 2885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10632 ave 10632 max 10632 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11200 ave 11200 max 11200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11200 Ave neighs/atom = 140 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_000.0000/energy.out -272.852553692779 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_000.0000/numatoms.out 80 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_000.0000/mindistance.out 2.86032787158639 write_dump all cfg output/dump_000.0000/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_000.0000/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:00