LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.04527051747 Lattice spacing in x,y,z = 4.04527 4.04527 4.04527 region whole block 0 68.88847459668767 -68.89251986720514 68.89251986720514 0 4.0452705174700005 units box create_box 2 whole Created orthogonal box = (0 -68.8925 0) to (68.8885 68.8925 4.04527) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 68.89251986720514 INF INF units box lattice fcc 4.04527051747 orient x 13 -11 0 orient y 11 13 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.70112 5.70112 4.04527 create_atoms 1 region upper Created 1162 atoms group upper type 1 1162 atoms in group upper mass 1 26.981538 displace_atoms upper move 7.663223864666881 0 0.3333333333333333 region lower block INF INF -68.89251986720514 0.0 INF INF units box lattice fcc 4.04527051747 orient x 13 11 0 orient y -11 13 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.70112 5.70112 4.04527 create_atoms 2 region lower Created 1162 atoms group lower type 2 1162 atoms in group lower displace_atoms lower move -7.663223864666881 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Mendelev_Asta_AlMg__MO_658278549784_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.02263525874 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 15 30 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 32 atoms, new total = 2292 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 15 30 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) = 10.27 | 10.27 | 10.27 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7784.6145 0 -7784.6145 -1826.984 201 0 -7801.0197 0 -7801.0197 -5495.7951 Loop time of 3.98668 on 1 procs for 201 steps with 2292 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7784.61451685 -7801.01974967 -7801.01974967 Force two-norm initial, final = 12.7821 5.78737e-05 Force max component initial, final = 3.30522 8.51005e-06 Final line search alpha, max atom move = 1 8.51005e-06 Iterations, force evaluations = 201 391 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.928 | 3.928 | 3.928 | 0.0 | 98.53 Neigh | 0.0086222 | 0.0086222 | 0.0086222 | 0.0 | 0.22 Comm | 0.030877 | 0.030877 | 0.030877 | 0.0 | 0.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01921 | | | 0.48 Nlocal: 2292 ave 2292 max 2292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17610 ave 17610 max 17610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 411759 ave 411759 max 411759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 411759 Ave neighs/atom = 179.651 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) = 10.27 | 10.27 | 10.27 Mbytes Step Temp E_pair E_mol TotEng Press Volume 201 0 -7801.0197 0 -7801.0197 -5495.7951 38396.904 1201 0 -7801.3533 0 -7801.3533 -1421.0589 38198.615 Loop time of 20.7221 on 1 procs for 1000 steps with 2292 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 = -7801.01974967 -7801.35327655 -7801.35327659 Force two-norm initial, final = 158.348 0.0191576 Force max component initial, final = 133.203 0.0100057 Final line search alpha, max atom move = 0.0387598 0.00038782 Iterations, force evaluations = 1000 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.016 | 20.016 | 20.016 | 0.0 | 96.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13674 | 0.13674 | 0.13674 | 0.0 | 0.66 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5691 | | | 2.75 Nlocal: 2292 ave 2292 max 2292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17622 ave 17622 max 17622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 411816 ave 411816 max 411816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 411816 Ave neighs/atom = 179.675 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 15 30 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) = 9.78 | 9.78 | 9.78 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7801.3533 0 -7801.3533 -1421.0589 Loop time of 0 on 1 procs for 0 steps with 2292 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: 2292 ave 2292 max 2292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17622 ave 17622 max 17622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 417352 ave 417352 max 417352 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 = 417352 Ave neighs/atom = 182.091 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) = 9.78 | 9.78 | 9.78 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -7801.3533 68.842533 137.78504 4.0270657 -1421.0589 -0.34740625 -4262.4116 -0.41778509 -7801.3533 2.4477372 693.96487 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2292 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: 2292 ave 2292 max 2292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17622 ave 17622 max 17622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 417352 ave 417352 max 417352 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 488256 ave 488256 max 488256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488256 Ave neighs/atom = 213.026 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_080.4727/energy.out -7801.35327658718 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_080.4727/numatoms.out 2292 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_080.4727/mindistance.out 2.44773723581666 write_dump all cfg output/dump_080.4727/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_080.4727/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:24