LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.03330186009 Lattice spacing in x,y,z = 4.0333 4.0333 4.0333 region whole block 0 56.61008927070576 -56.61412257256585 56.61412257256585 0 4.03330186009 units box create_box 2 whole Created orthogonal box = (0 -56.6141 0) to (56.6101 56.6141 4.0333) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 56.61412257256585 INF INF units box lattice fcc 4.03330186009 orient x 14 -1 0 orient y 1 14 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.31041 4.31041 4.0333 create_atoms 1 region upper Created 790 atoms group upper type 1 790 atoms in group upper mass 1 26.981538 displace_atoms upper move 6.31605098142819 0 0.3333333333333333 region lower block INF INF -56.61412257256585 0.0 INF INF units box lattice fcc 4.03330186009 orient x 14 1 0 orient y -1 14 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.31041 4.31041 4.0333 create_atoms 2 region lower Created 790 atoms group lower type 2 790 atoms in group lower displace_atoms lower move -6.31605098142819 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Mendelev_Srolovitz_AlFe__MO_577453891941_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.01665093004 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 = 14 27 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 28 atoms, new total = 1552 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 = 14 27 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) = 5.095 | 5.095 | 5.095 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5207.8109 0 -5207.8109 -2141.477 167 0 -5217.8185 0 -5217.8185 -8303.0337 Loop time of 1.52751 on 1 procs for 167 steps with 1552 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5207.81092035 -5217.81853787 -5217.81853787 Force two-norm initial, final = 11.5619 1.89475e-05 Force max component initial, final = 2.77042 2.80056e-06 Final line search alpha, max atom move = 1 2.80056e-06 Iterations, force evaluations = 167 326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5064 | 1.5064 | 1.5064 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011195 | 0.011195 | 0.011195 | 0.0 | 0.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009967 | | | 0.65 Nlocal: 1552 ave 1552 max 1552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10008 ave 10008 max 10008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 181786 ave 181786 max 181786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 181786 Ave neighs/atom = 117.13 Neighbor list builds = 0 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) = 5.097 | 5.097 | 5.097 Mbytes Step Temp E_pair E_mol TotEng Press Volume 167 0 -5217.8185 0 -5217.8185 -8303.0337 25852.905 1140 0 -5218.2067 0 -5218.2067 -2546.1207 25665.88 Loop time of 9.34141 on 1 procs for 973 steps with 1552 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5217.81853787 -5218.20673465 -5218.20673465 Force two-norm initial, final = 149.246 0.000611968 Force max component initial, final = 109.38 0.000379648 Final line search alpha, max atom move = 1 0.000379648 Iterations, force evaluations = 973 1943 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0112 | 9.0112 | 9.0112 | 0.0 | 96.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061367 | 0.061367 | 0.061367 | 0.0 | 0.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2689 | | | 2.88 Nlocal: 1552 ave 1552 max 1552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10158 ave 10158 max 10158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187009 ave 187009 max 187009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187009 Ave neighs/atom = 120.495 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 = 14 27 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) = 5.235 | 5.235 | 5.235 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5218.2067 0 -5218.2067 -2546.1207 Loop time of 0 on 1 procs for 0 steps with 1552 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: 1552 ave 1552 max 1552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10198 ave 10198 max 10198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 188590 ave 188590 max 188590 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 = 188590 Ave neighs/atom = 121.514 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) = 5.235 | 5.235 | 5.235 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -5218.2067 56.380341 113.22825 4.0204409 -2546.1207 -0.023603086 -7638.3288 -0.0097316501 -5218.2067 2.6167449 308.36024 Loop time of 0 on 1 procs for 0 steps with 1552 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: 1552 ave 1552 max 1552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10198 ave 10198 max 10198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 188590 ave 188590 max 188590 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223088 ave 223088 max 223088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223088 Ave neighs/atom = 143.742 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_008.1712/energy.out -5218.20673465547 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_008.1712/numatoms.out 1552 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_008.1712/mindistance.out 2.61674494739246 write_dump all cfg output/dump_008.1712/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_008.1712/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:10