LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.04976353794 Lattice spacing in x,y,z = 4.04976 4.04976 4.04976 region whole block 0 80.38551098930672 -80.38956075284466 80.38956075284466 0 4.04976353794 units box create_box 2 whole Created orthogonal box = (0 -80.3896 0) to (80.3855 80.3896 4.04976) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 80.38956075284466 INF INF units box lattice fcc 4.04976353794 orient x 15 -13 0 orient y 13 15 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.71268 5.71268 4.04976 create_atoms 1 region upper Created 1578 atoms group upper type 1 1578 atoms in group upper mass 1 26.981538 displace_atoms upper move 8.932244958575643 0 0.3333333333333333 region lower block INF INF -80.38956075284466 0.0 INF INF units box lattice fcc 4.04976353794 orient x 15 13 0 orient y -13 15 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.71268 5.71268 4.04976 create_atoms 2 region lower Created 1578 atoms group lower type 2 1578 atoms in group lower displace_atoms lower move -8.932244958575643 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Cai_Ye_AlCu__MO_942551040047_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.02488176897 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 19 38 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 36 atoms, new total = 3120 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 19 38 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) = 10.42 | 10.42 | 10.42 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10316.786 0 -10316.786 -568.11523 110 0 -10340.714 0 -10340.714 -5844.0764 Loop time of 3.81681 on 1 procs for 110 steps with 3120 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10316.7855732 -10340.7143335 -10340.7143335 Force two-norm initial, final = 18.4612 0.0303752 Force max component initial, final = 4.91657 0.00661164 Final line search alpha, max atom move = 7.62939e-06 5.04428e-08 Iterations, force evaluations = 110 225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7201 | 3.7201 | 3.7201 | 0.0 | 97.47 Neigh | 0.066738 | 0.066738 | 0.066738 | 0.0 | 1.75 Comm | 0.01648 | 0.01648 | 0.01648 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01351 | | | 0.35 Nlocal: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17880 ave 17880 max 17880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 451297 ave 451297 max 451297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 451297 Ave neighs/atom = 144.646 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) = 10.42 | 10.42 | 10.42 Mbytes Step Temp E_pair E_mol TotEng Press Volume 110 0 -10340.714 0 -10340.714 -5844.0764 52340.407 132 0 -10341.219 0 -10341.219 -1364.0778 52029.035 Loop time of 0.876612 on 1 procs for 22 steps with 3120 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -10340.7143335 -10341.2188892 -10341.2188892 Force two-norm initial, final = 217.432 0.173884 Force max component initial, final = 169.135 0.118078 Final line search alpha, max atom move = 3.65601e-07 4.31696e-08 Iterations, force evaluations = 22 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85245 | 0.85245 | 0.85245 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0043597 | 0.0043597 | 0.0043597 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0198 | | | 2.26 Nlocal: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17905 ave 17905 max 17905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 451277 ave 451277 max 451277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 451277 Ave neighs/atom = 144.64 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 19 38 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) = 9.937 | 9.937 | 9.937 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10341.219 0 -10341.219 -1364.0778 Loop time of 1.19209e-06 on 1 procs for 0 steps with 3120 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 | | 1.192e-06 | | |100.00 Nlocal: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17905 ave 17905 max 17905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 452291 ave 452291 max 452291 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 = 452291 Ave neighs/atom = 144.965 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) = 9.937 | 9.937 | 9.937 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -10341.219 80.377166 160.77912 4.0260896 -1364.0778 3.4993097 -4099.3474 3.6148375 -10341.219 2.5311966 564.33544 Loop time of 1.19209e-06 on 1 procs for 0 steps with 3120 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 | | 1.192e-06 | | |100.00 Nlocal: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17905 ave 17905 max 17905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 452291 ave 452291 max 452291 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536688 ave 536688 max 536688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536688 Ave neighs/atom = 172.015 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_081.8288/energy.out -10341.2188892354 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_081.8288/numatoms.out 3120 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_081.8288/mindistance.out 2.53119662421822 write_dump all cfg output/dump_081.8288/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_081.8288/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:04