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 20.250051245099996 -40.50415250044901 40.50415250044901 0 4.05001024902 units box create_box 2 whole Created orthogonal box = (0 -40.5042 0) to (20.2501 40.5042 4.05001) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 40.50415250044901 INF INF units box lattice fcc 4.05001024902 orient x 4 -3 0 orient y 3 4 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.67001 5.67001 4.05001 create_atoms 1 region upper Created 202 atoms group upper type 1 202 atoms in group upper mass 1 26.981538 displace_atoms upper move 2.25 0 0.3333333333333333 region lower block INF INF -40.50415250044901 0.0 INF INF units box lattice fcc 4.05001024902 orient x 4 3 0 orient y -3 4 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.67001 5.67001 4.05001 create_atoms 2 region lower Created 202 atoms group lower type 2 202 atoms in group lower displace_atoms lower move -2.25 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 = 6 22 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 12 atoms, new total = 392 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 = 6 22 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) = 4.39 | 4.39 | 4.39 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1314.3807 0 -1314.3807 2065.3787 233 0 -1322.9001 0 -1322.9001 -8999.2482 Loop time of 0.891472 on 1 procs for 233 steps with 392 atoms 41.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.38073154 -1322.90010506 -1322.90010506 Force two-norm initial, final = 16.762 7.57319e-06 Force max component initial, final = 5.21388 1.72959e-06 Final line search alpha, max atom move = 1 1.72959e-06 Iterations, force evaluations = 233 457 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88151 | 0.88151 | 0.88151 | 0.0 | 98.88 Neigh | 0.00091887 | 0.00091887 | 0.00091887 | 0.0 | 0.10 Comm | 0.0054388 | 0.0054388 | 0.0054388 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003609 | | | 0.40 Nlocal: 392 ave 392 max 392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3708 ave 3708 max 3708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34695 ave 34695 max 34695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34695 Ave neighs/atom = 88.5077 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) = 4.39 | 4.39 | 4.39 Mbytes Step Temp E_pair E_mol TotEng Press Volume 233 0 -1322.9001 0 -1322.9001 -8999.2482 6643.7272 1233 0 -1323.0428 0 -1323.0428 -2392.2921 6584.6135 Loop time of 4.02632 on 1 procs for 1000 steps with 392 atoms 42.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -1322.90010506 -1323.04281442 -1323.04281442 Force two-norm initial, final = 41.7158 7.26339e-05 Force max component initial, final = 32.266 4.63344e-05 Final line search alpha, max atom move = 1 4.63344e-05 Iterations, force evaluations = 1000 1993 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8466 | 3.8466 | 3.8466 | 0.0 | 95.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034606 | 0.034606 | 0.034606 | 0.0 | 0.86 Output | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1451 | | | 3.60 Nlocal: 392 ave 392 max 392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3708 ave 3708 max 3708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33954 ave 33954 max 33954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33954 Ave neighs/atom = 86.6173 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 = 6 22 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) = 4.528 | 4.528 | 4.528 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1323.0428 0 -1323.0428 -2392.2921 Loop time of 0 on 1 procs for 0 steps with 392 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: 392 ave 392 max 392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3708 ave 3708 max 3708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37934 ave 37934 max 37934 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 = 37934 Ave neighs/atom = 96.7704 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) = 4.528 | 4.528 | 4.528 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -1323.0428 20.238003 81.008305 4.0163642 -2392.2921 0.0050509712 -7176.8702 -0.011180487 -1323.0428 2.540487 266.15403 Loop time of 0 on 1 procs for 0 steps with 392 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: 392 ave 392 max 392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3708 ave 3708 max 3708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37934 ave 37934 max 37934 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 44072 ave 44072 max 44072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44072 Ave neighs/atom = 112.429 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_073.7398/energy.out -1323.04281441795 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_073.7398/numatoms.out 392 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_073.7398/mindistance.out 2.54048702788754 write_dump all cfg output/dump_073.7398/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_073.7398/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:04