LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.03330186009 Lattice spacing in x,y,z = 4.0333 4.0333 4.0333 region whole block 0 71.35639410039934 -71.36042740225943 71.36042740225943 0 4.03330186009 units box create_box 2 whole Created orthogonal box = (0 -71.3604 0) to (71.3564 71.3604 4.0333) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 71.36042740225943 INF INF units box lattice fcc 4.03330186009 orient x 13 -12 0 orient y 12 13 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.69939 5.69939 4.0333 create_atoms 1 region upper Created 1254 atoms group upper type 1 1254 atoms in group upper mass 1 26.981538 displace_atoms upper move 7.96131270582936 0 0.3333333333333333 region lower block INF INF -71.36042740225943 0.0 INF INF units box lattice fcc 4.03330186009 orient x 13 12 0 orient y -12 13 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.69939 5.69939 4.0333 create_atoms 2 region lower Created 1254 atoms group lower type 2 1254 atoms in group lower displace_atoms lower move -7.96131270582936 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Mendelev_Srolovitz_AlFe__MO_577453891941_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.01665093004 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 = 17 34 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 32 atoms, new total = 2476 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 = 17 34 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) = 9.518 | 9.518 | 9.518 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8300.5379 0 -8300.5379 -137.45862 287 0 -8329.9451 0 -8329.9451 -6447.4829 Loop time of 4.80979 on 1 procs for 287 steps with 2476 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8300.53790315 -8329.94513984 -8329.94513984 Force two-norm initial, final = 25.557 5.55185e-05 Force max component initial, final = 4.37127 8.5436e-06 Final line search alpha, max atom move = 1 8.5436e-06 Iterations, force evaluations = 287 557 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7338 | 4.7338 | 4.7338 | 0.0 | 98.42 Neigh | 0.015451 | 0.015451 | 0.015451 | 0.0 | 0.32 Comm | 0.03348 | 0.03348 | 0.03348 | 0.0 | 0.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02702 | | | 0.56 Nlocal: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 297451 ave 297451 max 297451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 297451 Ave neighs/atom = 120.134 Neighbor list builds = 2 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) = 9.901 | 9.901 | 9.901 Mbytes Step Temp E_pair E_mol TotEng Press Volume 287 0 -8329.9451 0 -8329.9451 -6447.4829 41075.33 1287 0 -8330.2607 0 -8330.2607 -2390.3148 40862.997 Loop time of 17.8378 on 1 procs for 1000 steps with 2476 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -8329.94513984 -8330.26069206 -8330.26069209 Force two-norm initial, final = 167.027 0.041277 Force max component initial, final = 128.992 0.0312943 Final line search alpha, max atom move = 0.0958161 0.0029985 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.233 | 17.233 | 17.233 | 0.0 | 96.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099234 | 0.099234 | 0.099234 | 0.0 | 0.56 Output | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5056 | | | 2.83 Nlocal: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 297270 ave 297270 max 297270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 297270 Ave neighs/atom = 120.061 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 = 17 34 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) = 9.414 | 9.414 | 9.414 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8330.2607 0 -8330.2607 -2390.3148 Loop time of 0 on 1 procs for 0 steps with 2476 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: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 299096 ave 299096 max 299096 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 = 299096 Ave neighs/atom = 120.798 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) = 9.414 | 9.414 | 9.414 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -8330.2607 71.227643 142.72085 4.0197052 -2390.3148 1.2247898 -7172.7828 0.61367431 -8330.2607 2.6027045 263.64441 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2476 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: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 299096 ave 299096 max 299096 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 355188 ave 355188 max 355188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 355188 Ave neighs/atom = 143.452 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_085.4188/energy.out -8330.2606920977 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_085.4188/numatoms.out 2476 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_085.4188/mindistance.out 2.60270447995146 write_dump all cfg output/dump_085.4188/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_085.4188/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:22