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 60.13710967552788 -60.141154935286714 60.141154935286714 0 4.045259758830001 units box create_box 2 whole Created orthogonal box = (0 -60.1412 0) to (60.1371 60.1412 4.04526) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 60.141154935286714 INF INF units box lattice fcc 4.04525975883 orient x 14 -5 0 orient y 5 14 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.17016 5.17016 4.04526 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 -60.141154935286714 0.0 INF INF units box lattice fcc 4.04525975883 orient x 14 5 0 orient y -5 14 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.17016 5.17016 4.04526 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_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 = 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 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 = 8.5 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) = 5.521 | 5.521 | 5.521 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5926.869 0 -5926.869 -282.42704 252 0 -5944.0138 0 -5944.0138 -4043.1885 Loop time of 2.85592 on 1 procs for 252 steps with 1748 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5926.86900866 -5944.01377708 -5944.01377708 Force two-norm initial, final = 20.6719 4.50527e-06 Force max component initial, final = 4.3583 5.79262e-07 Final line search alpha, max atom move = 1 5.79262e-07 Iterations, force evaluations = 252 490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8088 | 2.8088 | 2.8088 | 0.0 | 98.35 Neigh | 0.009974 | 0.009974 | 0.009974 | 0.0 | 0.35 Comm | 0.020101 | 0.020101 | 0.020101 | 0.0 | 0.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01709 | | | 0.60 Nlocal: 1748 ave 1748 max 1748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11007 ave 11007 max 11007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206818 ave 206818 max 206818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206818 Ave neighs/atom = 118.317 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) = 5.521 | 5.521 | 5.521 Mbytes Step Temp E_pair E_mol TotEng Press Volume 252 0 -5944.0138 0 -5944.0138 -4043.1885 29261.105 1252 0 -5944.1878 0 -5944.1878 -442.35877 29127.592 Loop time of 11.9532 on 1 procs for 1000 steps with 1748 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 = -5944.01377708 -5944.18783545 -5944.18783547 Force two-norm initial, final = 104.268 0.0199357 Force max component initial, final = 80.0006 0.0158919 Final line search alpha, max atom move = 0.250722 0.00398445 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.527 | 11.527 | 11.527 | 0.0 | 96.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074716 | 0.074716 | 0.074716 | 0.0 | 0.63 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3515 | | | 2.94 Nlocal: 1748 ave 1748 max 1748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11002 ave 11002 max 11002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206727 ave 206727 max 206727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206727 Ave neighs/atom = 118.265 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) = 5.658 | 5.658 | 5.658 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5944.1878 0 -5944.1878 -442.35877 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: 11002 ave 11002 max 11002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206973 ave 206973 max 206973 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 = 206973 Ave neighs/atom = 118.406 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) = 5.658 | 5.658 | 5.658 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -5944.1878 60.043421 120.28231 4.0330852 -442.35877 -0.34180221 -1325.863 -0.87151072 -5944.1878 2.5576262 1075.9181 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: 11002 ave 11002 max 11002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206973 ave 206973 max 206973 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245536 ave 245536 max 245536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245536 Ave neighs/atom = 140.467 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_039.3076/energy.out -5944.18783547085 variable num_atoms equal "count(all)" print "${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 2.55762618045219 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: 0:00:14