LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.05000464022 Lattice spacing in x,y,z = 4.05 4.05 4.05 region whole block 0 60.20764740846947 -60.21169741310969 60.21169741310969 0 4.05000464022 units box create_box 2 whole Created orthogonal box = (0 -60.2117 0) to (60.2076 60.2117 4.05) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 60.21169741310969 INF INF units box lattice fcc 4.05000464022 orient x 14 -5 0 orient y 5 14 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.17622 5.17622 4.05 create_atoms 1 region upper Created 886 atoms group upper type 1 886 atoms in group upper mass 1 26.981538 displace_atoms upper move 6.689730936293327 0 0.3333333333333333 region lower block INF INF -60.21169741310969 0.0 INF INF units box lattice fcc 4.05000464022 orient x 14 5 0 orient y -5 14 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.17622 5.17622 4.05 create_atoms 2 region lower Created 886 atoms group lower type 2 886 atoms in group lower displace_atoms lower move -6.689730936293327 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Mishin_Farkas_Al__MO_651801486679_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.02500232011 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 15 30 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 24 atoms, new total = 1748 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 15 30 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) = 5.517 | 5.517 | 5.517 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5833.5402 0 -5833.5402 -650.59976 301 0 -5856.0386 0 -5856.0386 -4990.6999 Loop time of 2.5461 on 1 procs for 301 steps with 1748 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 = -5833.54017954 -5856.03862593 -5856.03862593 Force two-norm initial, final = 18.0497 1.84996e-05 Force max component initial, final = 3.09564 4.68477e-06 Final line search alpha, max atom move = 1 4.68477e-06 Iterations, force evaluations = 301 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4986 | 2.4986 | 2.4986 | 0.0 | 98.14 Neigh | 0.004519 | 0.004519 | 0.004519 | 0.0 | 0.18 Comm | 0.02349 | 0.02349 | 0.02349 | 0.0 | 0.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01946 | | | 0.76 Nlocal: 1748 ave 1748 max 1748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10892 ave 10892 max 10892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204562 ave 204562 max 204562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204562 Ave neighs/atom = 117.026 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) = 5.517 | 5.517 | 5.517 Mbytes Step Temp E_pair E_mol TotEng Press Volume 301 0 -5856.0386 0 -5856.0386 -4990.6999 29364.191 1301 0 -5856.2728 0 -5856.2728 -780.82141 29206.396 Loop time of 8.87661 on 1 procs for 1000 steps with 1748 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -5856.03862593 -5856.27283732 -5856.27283741 Force two-norm initial, final = 121.804 0.0466894 Force max component initial, final = 90.6083 0.0451908 Final line search alpha, max atom move = 0.0814781 0.00368206 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4994 | 8.4994 | 8.4994 | 0.0 | 95.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068503 | 0.068503 | 0.068503 | 0.0 | 0.77 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3087 | | | 3.48 Nlocal: 1748 ave 1748 max 1748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10902 ave 10902 max 10902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204972 ave 204972 max 204972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204972 Ave neighs/atom = 117.261 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 15 30 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) = 5.655 | 5.655 | 5.655 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5856.2728 0 -5856.2728 -780.82141 Loop time of 0 on 1 procs for 0 steps with 1748 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: 1748 ave 1748 max 1748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10907 ave 10907 max 10907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 205058 ave 205058 max 205058 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 = 205058 Ave neighs/atom = 117.31 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) = 5.655 | 5.655 | 5.655 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -5856.2728 60.076625 120.42339 4.0370263 -780.82141 2.4736392 -2344.5766 -0.36125102 -5856.2728 2.4971479 1122.2104 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1748 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: 1748 ave 1748 max 1748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10907 ave 10907 max 10907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 205058 ave 205058 max 205058 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243328 ave 243328 max 243328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243328 Ave neighs/atom = 139.204 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_039.3076/energy.out -5856.27283741223 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_039.3076/numatoms.out 1748 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_039.3076/mindistance.out 2.49714791303093 write_dump all cfg output/dump_039.3076/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_039.3076/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:11