LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.04525975883 Lattice spacing in x,y,z = 4.04526 4.04526 4.04526 region whole block 0 77.28457917650465 -77.28862443626348 77.28862443626348 0 4.045259758830001 units box create_box 2 whole Created orthogonal box = (0 -77.2886 0) to (77.2846 77.2886 4.04526) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 77.28862443626348 INF INF units box lattice fcc 4.04525975883 orient x 14 -13 0 orient y 13 14 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.71694 5.71694 4.04526 create_atoms 1 region upper Created 1462 atoms group upper type 1 1462 atoms in group upper mass 1 26.981538 displace_atoms upper move 8.59723792854426 0 0.3333333333333333 region lower block INF INF -77.28862443626348 0.0 INF INF units box lattice fcc 4.04525975883 orient x 14 13 0 orient y -13 14 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.71694 5.71694 4.04526 create_atoms 2 region lower Created 1462 atoms group lower type 2 1462 atoms in group lower displace_atoms lower move -8.59723792854426 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Mendelev_Kramer_Al__MO_106969701023_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.02262987942 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 = 19 37 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 = 2892 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 = 19 37 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) = 9.99 | 9.99 | 9.99 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9822.1033 0 -9822.1033 -652.83639 198 0 -9850.5461 0 -9850.5461 -5083.9828 Loop time of 3.38738 on 1 procs for 198 steps with 2892 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 = -9822.10333616 -9850.54607909 -9850.54607909 Force two-norm initial, final = 23.3201 6.56042e-05 Force max component initial, final = 4.09854 8.79099e-06 Final line search alpha, max atom move = 1 8.79099e-06 Iterations, force evaluations = 198 381 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3337 | 3.3337 | 3.3337 | 0.0 | 98.41 Neigh | 0.00721 | 0.00721 | 0.00721 | 0.0 | 0.21 Comm | 0.02517 | 0.02517 | 0.02517 | 0.0 | 0.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02131 | | | 0.63 Nlocal: 2892 ave 2892 max 2892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16688 ave 16688 max 16688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342518 ave 342518 max 342518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342518 Ave neighs/atom = 118.436 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) = 9.991 | 9.991 | 9.991 Mbytes Step Temp E_pair E_mol TotEng Press Volume 198 0 -9850.5461 0 -9850.5461 -5083.9828 48326.443 1198 0 -9850.8144 0 -9850.8144 -1758.2442 48122.514 Loop time of 17.6371 on 1 procs for 1000 steps with 2892 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 = -9850.54607909 -9850.81435355 -9850.81435358 Force two-norm initial, final = 161.803 0.0161254 Force max component initial, final = 133.236 0.00887818 Final line search alpha, max atom move = 0.204425 0.00181492 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.051 | 17.051 | 17.051 | 0.0 | 96.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10722 | 0.10722 | 0.10722 | 0.0 | 0.61 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4784 | | | 2.71 Nlocal: 2892 ave 2892 max 2892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16729 ave 16729 max 16729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 343586 ave 343586 max 343586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343586 Ave neighs/atom = 118.806 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 = 19 37 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) = 9.504 | 9.504 | 9.504 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9850.8144 0 -9850.8144 -1758.2442 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2892 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: 2892 ave 2892 max 2892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16730 ave 16730 max 16730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344449 ave 344449 max 344449 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 = 344449 Ave neighs/atom = 119.104 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) = 9.504 | 9.504 | 9.504 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -9850.8144 77.224782 154.57725 4.0313086 -1758.2442 -0.25025695 -5274.1877 -0.29456804 -9850.8144 2.5154652 265.18038 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2892 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: 2892 ave 2892 max 2892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16730 ave 16730 max 16730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344449 ave 344449 max 344449 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 409924 ave 409924 max 409924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409924 Ave neighs/atom = 141.744 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_085.7578/energy.out -9850.81435357319 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_085.7578/numatoms.out 2892 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_085.7578/mindistance.out 2.51546515316879 write_dump all cfg output/dump_085.7578/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_085.7578/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:21