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 61.56568092243495 -61.56971422429504 61.56971422429504 0 4.03330186009 units box create_box 2 whole Created orthogonal box = (0 -61.5697 0) to (61.5657 61.5697 4.0333) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 61.56971422429504 INF INF units box lattice fcc 4.03330186009 orient x 13 -8 0 orient y 8 13 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.54884 5.54884 4.0333 create_atoms 1 region upper Created 934 atoms group upper type 1 934 atoms in group upper mass 1 26.981538 displace_atoms upper move 6.868951885113186 0 0.3333333333333333 region lower block INF INF -61.56971422429504 0.0 INF INF units box lattice fcc 4.03330186009 orient x 13 8 0 orient y -8 13 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.54884 5.54884 4.0333 create_atoms 2 region lower Created 934 atoms group lower type 2 934 atoms in group lower displace_atoms lower move -6.868951885113186 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 = 15 29 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 = 1840 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 = 15 29 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) = 5.54 | 5.54 | 5.54 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6158.1383 0 -6158.1383 500.92029 414 0 -6179.8905 0 -6179.8905 -3943.2915 Loop time of 4.76648 on 1 procs for 414 steps with 1840 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 = -6158.13825738 -6179.89048263 -6179.89048263 Force two-norm initial, final = 28.9036 1.10978e-07 Force max component initial, final = 6.31079 1.92013e-08 Final line search alpha, max atom move = 1 1.92013e-08 Iterations, force evaluations = 414 817 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6898 | 4.6898 | 4.6898 | 0.0 | 98.39 Neigh | 0.009985 | 0.009985 | 0.009985 | 0.0 | 0.21 Comm | 0.037969 | 0.037969 | 0.037969 | 0.0 | 0.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02877 | | | 0.60 Nlocal: 1840 ave 1840 max 1840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12037 ave 12037 max 12037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 219273 ave 219273 max 219273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219273 Ave neighs/atom = 119.17 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) = 5.548 | 5.548 | 5.548 Mbytes Step Temp E_pair E_mol TotEng Press Volume 414 0 -6179.8905 0 -6179.8905 -3943.2915 30577.118 1414 0 -6180.0249 0 -6180.0249 -924.87026 30456.391 Loop time of 11.8236 on 1 procs for 1000 steps with 1840 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 = -6179.89048263 -6180.02484997 -6180.02485016 Force two-norm initial, final = 93.1724 0.0543893 Force max component initial, final = 71.9491 0.034315 Final line search alpha, max atom move = 0.241017 0.0082705 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.394 | 11.394 | 11.394 | 0.0 | 96.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081047 | 0.081047 | 0.081047 | 0.0 | 0.69 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3481 | | | 2.94 Nlocal: 1840 ave 1840 max 1840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12461 ave 12461 max 12461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218783 ave 218783 max 218783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218783 Ave neighs/atom = 118.904 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 = 15 29 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) = 5.686 | 5.686 | 5.686 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6180.0249 0 -6180.0249 -924.87026 Loop time of 0 on 1 procs for 0 steps with 1840 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: 1840 ave 1840 max 1840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12527 ave 12527 max 12527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 219641 ave 219641 max 219641 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 = 219641 Ave neighs/atom = 119.37 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) = 5.686 | 5.686 | 5.686 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -6180.0249 61.481823 123.13943 4.0228567 -924.87026 -1.8026995 -2771.1486 -1.6594865 -6180.0249 2.556446 1109.2717 Loop time of 0 on 1 procs for 0 steps with 1840 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: 1840 ave 1840 max 1840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12527 ave 12527 max 12527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 219641 ave 219641 max 219641 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 260452 ave 260452 max 260452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 260452 Ave neighs/atom = 141.55 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_063.2150/energy.out -6180.02485016524 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_063.2150/numatoms.out 1840 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_063.2150/mindistance.out 2.55644597489292 write_dump all cfg output/dump_063.2150/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_063.2150/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:16