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 62.79948620683448 -62.80353147735195 62.80353147735195 0 4.0452705174700005 units box create_box 2 whole Created orthogonal box = (0 -62.8035 0) to (62.7995 62.8035 4.04527) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 62.80353147735195 INF INF units box lattice fcc 4.04527051747 orient x 15 -4 0 orient y 4 15 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.951 4.951 4.04527 create_atoms 1 region upper Created 965 atoms group upper type 1 965 atoms in group upper mass 1 26.981538 displace_atoms upper move 6.985878613317011 0 0.3333333333333333 region lower block INF INF -62.80353147735195 0.0 INF INF units box lattice fcc 4.04527051747 orient x 15 4 0 orient y -4 15 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.951 4.951 4.04527 create_atoms 2 region lower Created 965 atoms group lower type 2 965 atoms in group lower displace_atoms lower move -6.985878613317011 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 = 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 26 atoms, new total = 1904 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 = 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) = 9.789 | 9.789 | 9.789 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6462.8875 0 -6462.8875 -1871.9031 249 0 -6475.7153 0 -6475.7153 -5357.2152 Loop time of 3.86213 on 1 procs for 249 steps with 1904 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 = -6462.88745055 -6475.71527298 -6475.71527298 Force two-norm initial, final = 13.6218 5.66307e-06 Force max component initial, final = 2.81683 1.40202e-06 Final line search alpha, max atom move = 1 1.40202e-06 Iterations, force evaluations = 249 479 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7945 | 3.7945 | 3.7945 | 0.0 | 98.25 Neigh | 0.01885 | 0.01885 | 0.01885 | 0.0 | 0.49 Comm | 0.029698 | 0.029698 | 0.029698 | 0.0 | 0.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01912 | | | 0.50 Nlocal: 1904 ave 1904 max 1904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15178 ave 15178 max 15178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 342666 ave 342666 max 342666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342666 Ave neighs/atom = 179.972 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) = 9.789 | 9.789 | 9.789 Mbytes Step Temp E_pair E_mol TotEng Press Volume 249 0 -6475.7153 0 -6475.7153 -5357.2152 31909.333 1249 0 -6476.0339 0 -6476.0339 -667.22796 31719.691 Loop time of 16.3499 on 1 procs for 1000 steps with 1904 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -6475.71527298 -6476.03385273 -6476.03385274 Force two-norm initial, final = 147.985 0.0125399 Force max component initial, final = 111.072 0.0084538 Final line search alpha, max atom move = 0.197359 0.00166844 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.79 | 15.79 | 15.79 | 0.0 | 96.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10851 | 0.10851 | 0.10851 | 0.0 | 0.66 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4513 | | | 2.76 Nlocal: 1904 ave 1904 max 1904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15178 ave 15178 max 15178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 339988 ave 339988 max 339988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339988 Ave neighs/atom = 178.565 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 = 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) = 9.302 | 9.302 | 9.302 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6476.0339 0 -6476.0339 -667.22796 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1904 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: 1904 ave 1904 max 1904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15178 ave 15178 max 15178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 352444 ave 352444 max 352444 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 = 352444 Ave neighs/atom = 185.107 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) = 9.302 | 9.302 | 9.302 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -6476.0339 62.653908 125.60706 4.0305723 -667.22796 -0.20723661 -2001.0512 -0.42545412 -6476.0339 2.464327 1104.0218 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1904 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: 1904 ave 1904 max 1904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15178 ave 15178 max 15178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 352444 ave 352444 max 352444 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 410704 ave 410704 max 410704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 410704 Ave neighs/atom = 215.706 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_029.8628/energy.out -6476.03385274455 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_029.8628/numatoms.out 1904 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_029.8628/mindistance.out 2.46432700362161 write_dump all cfg output/dump_029.8628/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_029.8628/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:20