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 53.269567878573014 -53.27361788882203 53.27361788882203 0 4.05001024902 units box create_box 2 whole Created orthogonal box = (0 -53.2736 0) to (53.2696 53.2736 4.05001) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 53.27361788882203 INF INF units box lattice fcc 4.05001024902 orient x 13 -2 0 orient y 2 13 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.61875 4.61875 4.05001 create_atoms 1 region upper Created 693 atoms group upper type 1 693 atoms in group upper mass 1 26.981538 displace_atoms upper move 5.918825897084657 0 0.3333333333333333 region lower block INF INF -53.27361788882203 0.0 INF INF units box lattice fcc 4.05001024902 orient x 13 2 0 orient y -2 13 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.61875 4.61875 4.05001 create_atoms 2 region lower Created 693 atoms group lower type 2 693 atoms in group lower displace_atoms lower move -5.918825897084657 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 = 15 29 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 23 atoms, new total = 1363 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 = 15 29 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) = 5.009 | 5.009 | 5.009 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4590.9311 0 -4590.9311 -635.63294 253 0 -4603.9105 0 -4603.9105 -7184.5708 Loop time of 1.66864 on 1 procs for 253 steps with 1363 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4590.93110005 -4603.91045128 -4603.91045128 Force two-norm initial, final = 20.6959 1.34177e-05 Force max component initial, final = 6.75698 2.46129e-06 Final line search alpha, max atom move = 1 2.46129e-06 Iterations, force evaluations = 253 500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6253 | 1.6253 | 1.6253 | 0.0 | 97.40 Neigh | 0.016065 | 0.016065 | 0.016065 | 0.0 | 0.96 Comm | 0.014386 | 0.014386 | 0.014386 | 0.0 | 0.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01291 | | | 0.77 Nlocal: 1363 ave 1363 max 1363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8234 ave 8234 max 8234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 119030 ave 119030 max 119030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119030 Ave neighs/atom = 87.3294 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) = 5.009 | 5.009 | 5.009 Mbytes Step Temp E_pair E_mol TotEng Press Volume 253 0 -4603.9105 0 -4603.9105 -7184.5708 22986.745 1253 0 -4604.2827 0 -4604.2827 -1209.7235 22803.776 Loop time of 7.20929 on 1 procs for 1000 steps with 1363 atoms 80.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -4603.91045128 -4604.28266953 -4604.28266956 Force two-norm initial, final = 129.918 0.0269866 Force max component initial, final = 95.7758 0.0203066 Final line search alpha, max atom move = 0.0669332 0.00135918 Iterations, force evaluations = 1000 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8568 | 6.8568 | 6.8568 | 0.0 | 95.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053425 | 0.053425 | 0.053425 | 0.0 | 0.74 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2991 | | | 4.15 Nlocal: 1363 ave 1363 max 1363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8242 ave 8242 max 8242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 118844 ave 118844 max 118844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118844 Ave neighs/atom = 87.193 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 29 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) = 5.144 | 5.144 | 5.144 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4604.2827 0 -4604.2827 -1209.7235 Loop time of 0 on 1 procs for 0 steps with 1363 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: 1363 ave 1363 max 1363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8294 ave 8294 max 8294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128755 ave 128755 max 128755 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 = 128755 Ave neighs/atom = 94.4644 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) = 5.144 | 5.144 | 5.144 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -4604.2827 52.990733 106.54724 4.0389144 -1209.7235 -0.60989219 -3627.1379 -1.4228148 -4604.2827 2.563693 669.07093 Loop time of 0 on 1 procs for 0 steps with 1363 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: 1363 ave 1363 max 1363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8294 ave 8294 max 8294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128755 ave 128755 max 128755 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 153362 ave 153362 max 153362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 153362 Ave neighs/atom = 112.518 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_017.4923/energy.out -4604.28266956413 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_017.4923/numatoms.out 1363 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_017.4923/mindistance.out 2.56369303193191 write_dump all cfg output/dump_017.4923/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_017.4923/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:09