LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.04527051747 Lattice spacing in x,y,z = 4.04527 4.04527 4.04527 region whole block 0 38.163005735876844 -76.33005674227115 76.33005674227115 0 4.0452705174700005 units box create_box 2 whole Created orthogonal box = (0 -76.3301 0) to (38.163 76.3301 4.04527) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 76.33005674227115 INF INF units box lattice fcc 4.04527051747 orient x 8 -5 0 orient y 5 8 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.57437 5.57437 4.04527 create_atoms 1 region upper Created 714 atoms group upper type 1 714 atoms in group upper mass 1 26.981538 displace_atoms upper move 4.245291509425472 0 0.3333333333333333 region lower block INF INF -76.33005674227115 0.0 INF INF units box lattice fcc 4.04527051747 orient x 8 5 0 orient y -5 8 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.57437 5.57437 4.04527 create_atoms 2 region lower Created 714 atoms group lower type 2 714 atoms in group lower displace_atoms lower move -4.245291509425472 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Mendelev_Asta_AlMg__MO_658278549784_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.02263525874 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 9 33 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 16 atoms, new total = 1412 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 9 33 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) = 5.503 | 5.503 | 5.503 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4791.9107 0 -4791.9107 389.17601 349 0 -4806.4061 0 -4806.4061 -3292.4212 Loop time of 7.00103 on 1 procs for 349 steps with 1412 atoms 56.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4791.91071812 -4806.40610227 -4806.40610227 Force two-norm initial, final = 19.8582 6.59921e-06 Force max component initial, final = 5.04698 1.14828e-06 Final line search alpha, max atom move = 1 1.14828e-06 Iterations, force evaluations = 349 671 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8791 | 6.8791 | 6.8791 | 0.0 | 98.26 Neigh | 0.033658 | 0.033658 | 0.033658 | 0.0 | 0.48 Comm | 0.051522 | 0.051522 | 0.051522 | 0.0 | 0.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03672 | | | 0.52 Nlocal: 1412 ave 1412 max 1412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12836 ave 12836 max 12836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 260561 ave 260561 max 260561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 260561 Ave neighs/atom = 184.533 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) = 5.504 | 5.504 | 5.504 Mbytes Step Temp E_pair E_mol TotEng Press Volume 349 0 -4806.4061 0 -4806.4061 -3292.4212 23567.62 1349 0 -4806.4967 0 -4806.4967 -507.005 23484.463 Loop time of 17.4793 on 1 procs for 1000 steps with 1412 atoms 68.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -4806.40610227 -4806.49668591 -4806.49668591 Force two-norm initial, final = 65.7399 0.00357303 Force max component initial, final = 53.8884 0.00233684 Final line search alpha, max atom move = 0.798005 0.00186481 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.747 | 16.747 | 16.747 | 0.0 | 95.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14754 | 0.14754 | 0.14754 | 0.0 | 0.84 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.585 | | | 3.35 Nlocal: 1412 ave 1412 max 1412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12844 ave 12844 max 12844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 257952 ave 257952 max 257952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 257952 Ave neighs/atom = 182.686 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 9 33 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) = 5.642 | 5.642 | 5.642 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4806.4967 0 -4806.4967 -507.005 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1412 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: 1412 ave 1412 max 1412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12844 ave 12844 max 12844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 265760 ave 265760 max 265760 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 = 265760 Ave neighs/atom = 188.215 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) = 5.642 | 5.642 | 5.642 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -4806.4967 38.137489 152.66011 4.033694 -507.005 -0.15931937 -1520.7721 -0.083621687 -4806.4967 2.534653 588.88751 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1412 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: 1412 ave 1412 max 1412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12844 ave 12844 max 12844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 265760 ave 265760 max 265760 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307352 ave 307352 max 307352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307352 Ave neighs/atom = 217.671 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_064.0108/energy.out -4806.49668590782 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_064.0108/numatoms.out 1412 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_064.0108/mindistance.out 2.53465303231169 write_dump all cfg output/dump_064.0108/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_064.0108/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:24