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 56.03242018384403 -56.03645348570412 56.03645348570412 0 4.03330186009 units box create_box 2 whole Created orthogonal box = (0 -56.0365 0) to (56.0324 56.0365 4.0333) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 56.03645348570412 INF INF units box lattice fcc 4.03330186009 orient x 12 -7 0 orient y 7 12 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.51614 5.51614 4.0333 create_atoms 1 region upper Created 774 atoms group upper type 1 774 atoms in group upper mass 1 26.981538 displace_atoms upper move 6.251599795252412 0 0.3333333333333333 region lower block INF INF -56.03645348570412 0.0 INF INF units box lattice fcc 4.03330186009 orient x 12 7 0 orient y -7 12 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.51614 5.51614 4.0333 create_atoms 2 region lower Created 774 atoms group lower type 2 774 atoms in group lower displace_atoms lower move -6.251599795252412 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 = 14 27 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 24 atoms, new total = 1524 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 = 14 27 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) = 5.089 | 5.089 | 5.089 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5100.1963 0 -5100.1963 713.17579 307 0 -5119.9059 0 -5119.9059 -4599.0354 Loop time of 2.92308 on 1 procs for 307 steps with 1524 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 = -5100.19625698 -5119.90593391 -5119.90593391 Force two-norm initial, final = 25.656 5.00057e-06 Force max component initial, final = 6.13968 1.20284e-06 Final line search alpha, max atom move = 1 1.20284e-06 Iterations, force evaluations = 307 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.878 | 2.878 | 2.878 | 0.0 | 98.46 Neigh | 0.0057452 | 0.0057452 | 0.0057452 | 0.0 | 0.20 Comm | 0.021543 | 0.021543 | 0.021543 | 0.0 | 0.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01778 | | | 0.61 Nlocal: 1524 ave 1524 max 1524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9886 ave 9886 max 9886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 182339 ave 182339 max 182339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 182339 Ave neighs/atom = 119.645 Neighbor list builds = 1 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) = 5.089 | 5.089 | 5.089 Mbytes Step Temp E_pair E_mol TotEng Press Volume 307 0 -5119.9059 0 -5119.9059 -4599.0354 25327.991 1307 0 -5120.0798 0 -5120.0798 -852.39785 25204.819 Loop time of 9.63688 on 1 procs for 1000 steps with 1524 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 = -5119.90593391 -5120.07978348 -5120.07978362 Force two-norm initial, final = 95.5815 0.0742906 Force max component initial, final = 75.9639 0.0598468 Final line search alpha, max atom move = 0.0771819 0.00461909 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3024 | 9.3024 | 9.3024 | 0.0 | 96.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060696 | 0.060696 | 0.060696 | 0.0 | 0.63 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2738 | | | 2.84 Nlocal: 1524 ave 1524 max 1524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9891 ave 9891 max 9891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 181327 ave 181327 max 181327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 181327 Ave neighs/atom = 118.981 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 = 14 27 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) = 5.227 | 5.227 | 5.227 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5120.0798 0 -5120.0798 -852.39785 Loop time of 0 on 1 procs for 0 steps with 1524 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: 1524 ave 1524 max 1524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9891 ave 9891 max 9891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 181809 ave 181809 max 181809 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 = 181809 Ave neighs/atom = 119.297 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) = 5.227 | 5.227 | 5.227 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -5120.0798 55.952641 112.07291 4.0194104 -852.39785 -3.7988213 -2550.6885 -2.7062753 -5120.0798 2.5502842 977.23113 Loop time of 0 on 1 procs for 0 steps with 1524 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: 1524 ave 1524 max 1524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9891 ave 9891 max 9891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 181809 ave 181809 max 181809 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215444 ave 215444 max 215444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215444 Ave neighs/atom = 141.367 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_060.5129/energy.out -5120.07978361783 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_060.5129/numatoms.out 1524 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_060.5129/mindistance.out 2.55028416873231 write_dump all cfg output/dump_060.5129/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_060.5129/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:12