LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.05001024902 Lattice spacing in x,y,z = 4.05001 4.05001 4.05001 region whole block 0 52.65013323725999 -52.65418324750901 52.65418324750901 0 4.05001024902 units box create_box 2 whole Created orthogonal box = (0 -52.6542 0) to (52.6501 52.6542 4.05001) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 52.65418324750901 INF INF units box lattice fcc 4.05001024902 orient x 12 -5 0 orient y 5 12 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.29617 5.29617 4.05001 create_atoms 1 region upper Created 678 atoms group upper type 1 678 atoms in group upper mass 1 26.981538 displace_atoms upper move 5.85 0 0.3333333333333333 region lower block INF INF -52.65418324750901 0.0 INF INF units box lattice fcc 4.05001024902 orient x 12 5 0 orient y -5 12 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.29617 5.29617 4.05001 create_atoms 2 region lower Created 678 atoms group lower type 2 678 atoms in group lower displace_atoms lower move -5.85 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Sturgeon_Laird_Al__MO_120808805541_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.02500512451 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 = 7.58441 ghost atom cutoff = 7.58441 binsize = 3.79221, bins = 14 28 2 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 = 1332 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 = 7.58441 ghost atom cutoff = 7.58441 binsize = 3.79221, bins = 14 28 2 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) = 5.001 | 5.001 | 5.001 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4479.5657 0 -4479.5657 1132.5908 265 0 -4497.5524 0 -4497.5524 -5841.2763 Loop time of 1.56376 on 1 procs for 265 steps with 1332 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4479.56574758 -4497.55243084 -4497.55243084 Force two-norm initial, final = 27.6536 1.67399e-05 Force max component initial, final = 5.72134 4.10372e-06 Final line search alpha, max atom move = 1 4.10372e-06 Iterations, force evaluations = 265 518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5258 | 1.5258 | 1.5258 | 0.0 | 97.57 Neigh | 0.0072861 | 0.0072861 | 0.0072861 | 0.0 | 0.47 Comm | 0.016704 | 0.016704 | 0.016704 | 0.0 | 1.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01395 | | | 0.89 Nlocal: 1332 ave 1332 max 1332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8458 ave 8458 max 8458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 116415 ave 116415 max 116415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116415 Ave neighs/atom = 87.3986 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) = 5.001 | 5.001 | 5.001 Mbytes Step Temp E_pair E_mol TotEng Press Volume 265 0 -4497.5524 0 -4497.5524 -5841.2763 22455.28 1265 0 -4497.7986 0 -4497.7986 -931.9454 22307.607 Loop time of 6.93974 on 1 procs for 1000 steps with 1332 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -4497.55243084 -4497.79864656 -4497.79864664 Force two-norm initial, final = 105.23 0.0373437 Force max component initial, final = 74.4415 0.0350727 Final line search alpha, max atom move = 0.0372055 0.0013049 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5259 | 6.5259 | 6.5259 | 0.0 | 94.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079301 | 0.079301 | 0.079301 | 0.0 | 1.14 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3345 | | | 4.82 Nlocal: 1332 ave 1332 max 1332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8443 ave 8443 max 8443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113853 ave 113853 max 113853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113853 Ave neighs/atom = 85.4752 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 = 7.58441 ghost atom cutoff = 7.58441 binsize = 3.79221, bins = 14 28 2 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) = 5.139 | 5.139 | 5.139 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4497.7986 0 -4497.7986 -931.9454 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1332 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: 1332 ave 1332 max 1332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8458 ave 8458 max 8458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129048 ave 129048 max 129048 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 = 129048 Ave neighs/atom = 96.8829 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) = 5.139 | 5.139 | 5.139 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -4497.7986 52.502399 105.30837 4.0346972 -931.9454 -0.48534121 -2797.8603 2.5094666 -4497.7986 2.5342784 921.44482 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1332 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: 1332 ave 1332 max 1332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8458 ave 8458 max 8458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129048 ave 129048 max 129048 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 153000 ave 153000 max 153000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 153000 Ave neighs/atom = 114.865 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_045.2397/energy.out -4497.79864664401 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_045.2397/numatoms.out 1332 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_045.2397/mindistance.out 2.53427842776604 write_dump all cfg output/dump_045.2397/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_045.2397/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:08