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 45.27773281816943 -45.281782581707375 45.281782581707375 0 4.04976353794 units box create_box 2 whole Created orthogonal box = (0 -45.2818 0) to (45.2777 45.2818 4.04976) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 45.281782581707375 INF INF units box lattice fcc 4.04976353794 orient x 11 -2 0 orient y 2 11 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.70888 4.70888 4.04976 create_atoms 1 region upper Created 502 atoms group upper type 1 502 atoms in group upper mass 1 26.981538 displace_atoms upper move 5.031152949374526 0 0.3333333333333333 region lower block INF INF -45.281782581707375 0.0 INF INF units box lattice fcc 4.04976353794 orient x 11 2 0 orient y -2 11 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.70888 4.70888 4.04976 create_atoms 2 region lower Created 502 atoms group lower type 2 502 atoms in group lower displace_atoms lower move -5.031152949374526 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 = 11 21 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 20 atoms, new total = 984 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 = 11 21 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) = 4.948 | 4.948 | 4.948 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3245.4541 0 -3245.4541 -676.20673 64 0 -3254.3753 0 -3254.3753 -6839.9795 Loop time of 0.703528 on 1 procs for 64 steps with 984 atoms 79.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3245.45411875 -3254.37532947 -3254.37532947 Force two-norm initial, final = 14.0671 0.0319571 Force max component initial, final = 3.39258 0.00514826 Final line search alpha, max atom move = 7.62939e-06 3.92781e-08 Iterations, force evaluations = 64 154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67598 | 0.67598 | 0.67598 | 0.0 | 96.08 Neigh | 0.0042028 | 0.0042028 | 0.0042028 | 0.0 | 0.60 Comm | 0.0042789 | 0.0042789 | 0.0042789 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01907 | | | 2.71 Nlocal: 984 ave 984 max 984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7116 ave 7116 max 7116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 142848 ave 142848 max 142848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 142848 Ave neighs/atom = 145.171 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) = 4.948 | 4.948 | 4.948 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64 0 -3254.3753 0 -3254.3753 -6839.9795 16606.108 132 0 -3254.6659 0 -3254.6659 -614.11795 16467.533 Loop time of 0.579473 on 1 procs for 68 steps with 984 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3254.37532947 -3254.66589255 -3254.66589255 Force two-norm initial, final = 96.7661 0.32424 Force max component initial, final = 69.6083 0.322203 Final line search alpha, max atom move = 6.48946e-08 2.09092e-08 Iterations, force evaluations = 68 163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55811 | 0.55811 | 0.55811 | 0.0 | 96.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0039937 | 0.0039937 | 0.0039937 | 0.0 | 0.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01737 | | | 3.00 Nlocal: 984 ave 984 max 984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7101 ave 7101 max 7101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 143396 ave 143396 max 143396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143396 Ave neighs/atom = 145.728 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 = 11 21 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) = 5.086 | 5.086 | 5.086 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3254.6659 0 -3254.6659 -614.11795 Loop time of 0 on 1 procs for 0 steps with 984 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: 984 ave 984 max 984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7116 ave 7116 max 7116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 143907 ave 143907 max 143907 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 = 143907 Ave neighs/atom = 146.247 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) = 5.086 | 5.086 | 5.086 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -3254.6659 45.076241 90.563565 4.0339206 -614.11795 -31.208596 -1811.1963 0.051068527 -3254.6659 2.5377802 715.46173 Loop time of 9.53674e-07 on 1 procs for 0 steps with 984 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: 984 ave 984 max 984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7116 ave 7116 max 7116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 143907 ave 143907 max 143907 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 169144 ave 169144 max 169144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169144 Ave neighs/atom = 171.894 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_020.6097/energy.out -3254.66589255319 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_020.6097/numatoms.out 984 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_020.6097/mindistance.out 2.53778016832402 write_dump all cfg output/dump_020.6097/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_020.6097/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:01