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 72.10398986251296 -72.1080396260509 72.1080396260509 0 4.04976353794 units box create_box 2 whole Created orthogonal box = (0 -72.108 0) to (72.104 72.108 4.04976) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 72.1080396260509 INF INF units box lattice fcc 4.04976353794 orient x 14 -11 0 orient y 11 14 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.68643 5.68643 4.04976 create_atoms 1 region upper Created 1270 atoms group upper type 1 1270 atoms in group upper mass 1 26.981538 displace_atoms upper move 8.012022216644183 0 0.3333333333333333 region lower block INF INF -72.1080396260509 0.0 INF INF units box lattice fcc 4.04976353794 orient x 14 11 0 orient y -11 14 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.68643 5.68643 4.04976 create_atoms 2 region lower Created 1270 atoms group lower type 2 1270 atoms in group lower displace_atoms lower move -8.012022216644183 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 = 17 34 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 26 atoms, new total = 2514 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 = 17 34 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) = 9.91 | 9.91 | 9.91 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8301.907 0 -8301.907 1342.4868 106 0 -8329.6713 0 -8329.6713 -4301.6306 Loop time of 3.44942 on 1 procs for 106 steps with 2514 atoms 58.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8301.90702238 -8329.67130476 -8329.67130476 Force two-norm initial, final = 28.8932 0.0339305 Force max component initial, final = 4.83401 0.00488843 Final line search alpha, max atom move = 7.62939e-06 3.72957e-08 Iterations, force evaluations = 106 236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4018 | 3.4018 | 3.4018 | 0.0 | 98.62 Neigh | 0.022427 | 0.022427 | 0.022427 | 0.0 | 0.65 Comm | 0.013927 | 0.013927 | 0.013927 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01128 | | | 0.33 Nlocal: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14944 ave 14944 max 14944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 364585 ave 364585 max 364585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364585 Ave neighs/atom = 145.022 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) = 9.91 | 9.91 | 9.91 Mbytes Step Temp E_pair E_mol TotEng Press Volume 106 0 -8329.6713 0 -8329.6713 -4301.6306 42111.688 112 0 -8329.8819 0 -8329.8819 -991.08756 41927.581 Loop time of 0.483692 on 1 procs for 6 steps with 2514 atoms 68.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8329.67130476 -8329.88186468 -8329.88186468 Force two-norm initial, final = 132.554 0.1831 Force max component initial, final = 96.5305 0.131932 Final line search alpha, max atom move = 2.33734e-07 3.08369e-08 Iterations, force evaluations = 6 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47321 | 0.47321 | 0.47321 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020654 | 0.0020654 | 0.0020654 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008417 | | | 1.74 Nlocal: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14946 ave 14946 max 14946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 365765 ave 365765 max 365765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365765 Ave neighs/atom = 145.491 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 = 17 34 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) = 9.423 | 9.423 | 9.423 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8329.8819 0 -8329.8819 -991.08756 Loop time of 0 on 1 procs for 0 steps with 2514 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: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14946 ave 14946 max 14946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 366314 ave 366314 max 366314 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 = 366314 Ave neighs/atom = 145.71 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) = 9.423 | 9.423 | 9.423 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -8329.8819 72.031447 144.21608 4.0361192 -991.08756 3.7638158 -2982.051 5.0245167 -8329.8819 2.527979 641.13448 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2514 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: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14946 ave 14946 max 14946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 366314 ave 366314 max 366314 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 434308 ave 434308 max 434308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434308 Ave neighs/atom = 172.756 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_076.3145/energy.out -8329.88186468114 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_076.3145/numatoms.out 2514 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_076.3145/mindistance.out 2.52797898344073 write_dump all cfg output/dump_076.3145/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_076.3145/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:04