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 56.778077382242046 -56.78212265275952 56.78212265275952 0 4.0452705174700005 units box create_box 2 whole Created orthogonal box = (0 -56.7821 0) to (56.7781 56.7821 4.04527) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 56.78212265275952 INF INF units box lattice fcc 4.04527051747 orient x 14 -1 0 orient y 1 14 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.3232 4.3232 4.04527 create_atoms 1 region upper Created 790 atoms group upper type 1 790 atoms in group upper mass 1 26.981538 displace_atoms upper move 6.31605098142819 0 0.3333333333333333 region lower block INF INF -56.78212265275952 0.0 INF INF units box lattice fcc 4.04527051747 orient x 14 1 0 orient y -1 14 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.3232 4.3232 4.04527 create_atoms 2 region lower Created 790 atoms group lower type 2 790 atoms in group lower displace_atoms lower move -6.31605098142819 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 = 12 24 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 28 atoms, new total = 1552 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 = 12 24 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) = 5.893 | 5.893 | 5.893 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5270.281 0 -5270.281 -3053.4259 149 0 -5281.0927 0 -5281.0927 -7875.6613 Loop time of 1.9341 on 1 procs for 149 steps with 1552 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5270.28096962 -5281.09267288 -5281.09267288 Force two-norm initial, final = 7.33867 2.19816e-05 Force max component initial, final = 1.69295 1.90109e-06 Final line search alpha, max atom move = 1 1.90109e-06 Iterations, force evaluations = 149 288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9108 | 1.9108 | 1.9108 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013928 | 0.013928 | 0.013928 | 0.0 | 0.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009397 | | | 0.49 Nlocal: 1552 ave 1552 max 1552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12878 ave 12878 max 12878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 294995 ave 294995 max 294995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 294995 Ave neighs/atom = 190.074 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) = 5.893 | 5.893 | 5.893 Mbytes Step Temp E_pair E_mol TotEng Press Volume 149 0 -5281.0927 0 -5281.0927 -7875.6613 26083.74 1149 0 -5281.4847 0 -5281.4847 -2054.3635 25894.131 Loop time of 11.9626 on 1 procs for 1000 steps with 1552 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -5281.09267288 -5281.48474294 -5281.48474294 Force two-norm initial, final = 150.343 0.00626852 Force max component initial, final = 108.902 0.00470888 Final line search alpha, max atom move = 0.279006 0.00131381 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.6 | 11.6 | 11.6 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073568 | 0.073568 | 0.073568 | 0.0 | 0.61 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2891 | | | 2.42 Nlocal: 1552 ave 1552 max 1552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12032 ave 12032 max 12032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270489 ave 270489 max 270489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270489 Ave neighs/atom = 174.284 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 = 12 24 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) = 5.647 | 5.647 | 5.647 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5281.4847 0 -5281.4847 -2054.3635 Loop time of 0 on 1 procs for 0 steps with 1552 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: 1552 ave 1552 max 1552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12514 ave 12514 max 12514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 279587 ave 279587 max 279587 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 = 279587 Ave neighs/atom = 180.146 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) = 5.647 | 5.647 | 5.647 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -5281.4847 56.586858 113.56425 4.0294348 -2054.3635 0.068727743 -6163.4494 0.29021723 -5281.4847 2.5894274 264.47705 Loop time of 0 on 1 procs for 0 steps with 1552 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: 1552 ave 1552 max 1552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12514 ave 12514 max 12514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 279587 ave 279587 max 279587 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326576 ave 326576 max 326576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326576 Ave neighs/atom = 210.423 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_008.1712/energy.out -5281.48474294416 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_008.1712/numatoms.out 1552 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_008.1712/mindistance.out 2.58942737239362 write_dump all cfg output/dump_008.1712/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_008.1712/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:14