LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.05000464022 Lattice spacing in x,y,z = 4.05 4.05 4.05 region whole block 0 55.08601867419403 -55.09006867883425 55.09006867883425 0 4.05000464022 units box create_box 2 whole Created orthogonal box = (0 -55.0901 0) to (55.086 55.0901 4.05) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 55.09006867883425 INF INF units box lattice fcc 4.05000464022 orient x 11 -8 0 orient y 8 11 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.65748 5.65748 4.05 create_atoms 1 region upper Created 742 atoms group upper type 1 742 atoms in group upper mass 1 26.981538 displace_atoms upper move 6.1206617289309495 0 0.3333333333333333 region lower block INF INF -55.09006867883425 0.0 INF INF units box lattice fcc 4.05000464022 orient x 11 8 0 orient y -8 11 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.65748 5.65748 4.05 create_atoms 2 region lower Created 742 atoms group lower type 2 742 atoms in group lower displace_atoms lower move -6.1206617289309495 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Mishin_Farkas_Al__MO_651801486679_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.02500232011 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, 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 24 atoms, new total = 1460 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, 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) = 5.054 | 5.054 | 5.054 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4868.8571 0 -4868.8571 -1681.3887 201 0 -4891.5219 0 -4891.5219 -7469.7993 Loop time of 2.07941 on 1 procs for 201 steps with 1460 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4868.85707551 -4891.52194075 -4891.52194075 Force two-norm initial, final = 15.3901 4.25596e-05 Force max component initial, final = 3.31542 7.25827e-06 Final line search alpha, max atom move = 1 7.25827e-06 Iterations, force evaluations = 201 383 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0239 | 2.0239 | 2.0239 | 0.0 | 97.33 Neigh | 0.027268 | 0.027268 | 0.027268 | 0.0 | 1.31 Comm | 0.015735 | 0.015735 | 0.015735 | 0.0 | 0.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01252 | | | 0.60 Nlocal: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9484 ave 9484 max 9484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 171701 ave 171701 max 171701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171701 Ave neighs/atom = 117.603 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) = 5.055 | 5.055 | 5.055 Mbytes Step Temp E_pair E_mol TotEng Press Volume 201 0 -4891.5219 0 -4891.5219 -7469.7993 24581.038 1201 0 -4891.9365 0 -4891.9365 -1366.6223 24389.705 Loop time of 10.5273 on 1 procs for 1000 steps with 1460 atoms 75.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -4891.52194075 -4891.93650298 -4891.93650302 Force two-norm initial, final = 149.857 0.021728 Force max component initial, final = 107.176 0.0114838 Final line search alpha, max atom move = 0.101918 0.0011704 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.142 | 10.142 | 10.142 | 0.0 | 96.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063739 | 0.063739 | 0.063739 | 0.0 | 0.61 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3213 | | | 3.05 Nlocal: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9611 ave 9611 max 9611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 171740 ave 171740 max 171740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171740 Ave neighs/atom = 117.63 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, 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) = 5.194 | 5.194 | 5.194 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4891.9365 0 -4891.9365 -1366.6223 Loop time of 0 on 1 procs for 0 steps with 1460 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: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9650 ave 9650 max 9650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 171823 ave 171823 max 171823 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 = 171823 Ave neighs/atom = 117.687 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) = 5.194 | 5.194 | 5.194 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -4891.9365 54.868025 110.18014 4.034446 -1366.6223 0.75139319 -4101.2385 0.62011687 -4891.9365 2.5689162 702.67303 Loop time of 0 on 1 procs for 0 steps with 1460 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: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9650 ave 9650 max 9650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 171823 ave 171823 max 171823 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 203456 ave 203456 max 203456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 203456 Ave neighs/atom = 139.353 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_072.0547/energy.out -4891.93650301653 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_072.0547/numatoms.out 1460 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_072.0547/mindistance.out 2.56891621631567 write_dump all cfg output/dump_072.0547/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_072.0547/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:12