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 60.88500440896552 -60.88905441921454 60.88905441921454 0 4.05001024902 units box create_box 2 whole Created orthogonal box = (0 -60.8891 0) to (60.885 60.8891 4.05001) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 60.88905441921454 INF INF units box lattice fcc 4.05001024902 orient x 15 -1 0 orient y 1 15 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.31044 4.31044 4.05001 create_atoms 1 region upper Created 906 atoms group upper type 1 906 atoms in group upper mass 1 26.981538 displace_atoms upper move 6.764983370267808 0 0.3333333333333333 region lower block INF INF -60.88905441921454 0.0 INF INF units box lattice fcc 4.05001024902 orient x 15 1 0 orient y -1 15 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.31044 4.31044 4.05001 create_atoms 2 region lower Created 906 atoms group lower type 2 906 atoms in group lower displace_atoms lower move -6.764983370267808 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 = 17 33 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 28 atoms, new total = 1784 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 = 17 33 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) = 5.501 | 5.501 | 5.501 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6018.774 0 -6018.774 -1141.5057 311 0 -6034.6614 0 -6034.6614 -7989.9769 Loop time of 1.8232 on 1 procs for 311 steps with 1784 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 = -6018.7739601 -6034.66144959 -6034.66144959 Force two-norm initial, final = 13.1846 6.88434e-06 Force max component initial, final = 3.5576 9.40899e-07 Final line search alpha, max atom move = 1 9.40899e-07 Iterations, force evaluations = 311 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7774 | 1.7774 | 1.7774 | 0.0 | 97.49 Neigh | 0.0073471 | 0.0073471 | 0.0073471 | 0.0 | 0.40 Comm | 0.019269 | 0.019269 | 0.019269 | 0.0 | 1.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01917 | | | 1.05 Nlocal: 1784 ave 1784 max 1784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10553 ave 10553 max 10553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 148313 ave 148313 max 148313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 148313 Ave neighs/atom = 83.1351 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) = 5.501 | 5.501 | 5.501 Mbytes Step Temp E_pair E_mol TotEng Press Volume 311 0 -6034.6614 0 -6034.6614 -7989.9769 30028.642 1311 0 -6035.1947 0 -6035.1947 -1669.3707 29778.323 Loop time of 6.40977 on 1 procs for 1000 steps with 1784 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 = -6034.66144959 -6035.19470461 -6035.1947048 Force two-norm initial, final = 179.431 0.0567957 Force max component initial, final = 128.393 0.0541363 Final line search alpha, max atom move = 0.0467995 0.00253355 Iterations, force evaluations = 1000 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0888 | 6.0888 | 6.0888 | 0.0 | 94.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058163 | 0.058163 | 0.058163 | 0.0 | 0.91 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2628 | | | 4.10 Nlocal: 1784 ave 1784 max 1784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10473 ave 10473 max 10473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147714 ave 147714 max 147714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147714 Ave neighs/atom = 82.7993 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 = 16 33 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) = 5.256 | 5.256 | 5.256 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6035.1947 0 -6035.1947 -1669.3707 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1784 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: 1784 ave 1784 max 1784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10561 ave 10561 max 10561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168672 ave 168672 max 168672 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 = 168672 Ave neighs/atom = 94.5471 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) = 5.256 | 5.256 | 5.256 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -6035.1947 60.609708 121.77811 4.0344917 -1669.3707 -2.8995481 -5005.5459 0.33347838 -6035.1947 2.6026 213.94706 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1784 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 | | 1.192e-06 | | |100.00 Nlocal: 1784 ave 1784 max 1784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10561 ave 10561 max 10561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 168672 ave 168672 max 168672 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 201216 ave 201216 max 201216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 201216 Ave neighs/atom = 112.789 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_007.6281/energy.out -6035.19470479556 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_007.6281/numatoms.out 1784 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_007.6281/mindistance.out 2.60260003610722 write_dump all cfg output/dump_007.6281/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_007.6281/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:08