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 46.123180318973674 -46.12722558949115 46.12722558949115 0 4.0452705174700005 units box create_box 2 whole Created orthogonal box = (0 -46.1272 0) to (46.1232 46.1272 4.04527) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 46.12722558949115 INF INF units box lattice fcc 4.04527051747 orient x 9 -7 0 orient y 7 9 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.6767 5.6767 4.04527 create_atoms 1 region upper Created 522 atoms group upper type 1 522 atoms in group upper mass 1 26.981538 displace_atoms upper move 5.13078941294612 0 0.3333333333333333 region lower block INF INF -46.12722558949115 0.0 INF INF units box lattice fcc 4.04527051747 orient x 9 7 0 orient y -7 9 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.6767 5.6767 4.04527 create_atoms 2 region lower Created 522 atoms group lower type 2 522 atoms in group lower displace_atoms lower move -5.13078941294612 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 = 10 20 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 = 1020 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 = 10 20 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) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3455.4443 0 -3455.4443 -3221.5977 324 0 -3465.4878 0 -3465.4878 -8034.3082 Loop time of 2.53288 on 1 procs for 324 steps with 1020 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3455.44433077 -3465.48783621 -3465.48783621 Force two-norm initial, final = 11.5013 3.12511e-07 Force max component initial, final = 2.85425 4.90355e-08 Final line search alpha, max atom move = 1 4.90355e-08 Iterations, force evaluations = 324 631 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4877 | 2.4877 | 2.4877 | 0.0 | 98.21 Neigh | 0.0090179 | 0.0090179 | 0.0090179 | 0.0 | 0.36 Comm | 0.021927 | 0.021927 | 0.021927 | 0.0 | 0.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01429 | | | 0.56 Nlocal: 1020 ave 1020 max 1020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 183306 ave 183306 max 183306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 183306 Ave neighs/atom = 179.712 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) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 324 0 -3465.4878 0 -3465.4878 -8034.3082 17212.904 511 0 -3465.8319 0 -3465.8319 -1782.5527 17077.759 Loop time of 1.54173 on 1 procs for 187 steps with 1020 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 = -3465.48783621 -3465.83189336 -3465.83189336 Force two-norm initial, final = 108.958 0.00405738 Force max component initial, final = 90.6555 0.00282423 Final line search alpha, max atom move = 0.48437 0.00136797 Iterations, force evaluations = 187 368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4864 | 1.4864 | 1.4864 | 0.0 | 96.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011074 | 0.011074 | 0.011074 | 0.0 | 0.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04427 | | | 2.87 Nlocal: 1020 ave 1020 max 1020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 183254 ave 183254 max 183254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 183254 Ave neighs/atom = 179.661 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 = 10 20 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) = 5.119 | 5.119 | 5.119 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3465.8319 0 -3465.8319 -1782.5527 Loop time of 0 on 1 procs for 0 steps with 1020 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: 1020 ave 1020 max 1020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 186298 ave 186298 max 186298 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 = 186298 Ave neighs/atom = 182.645 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) = 5.119 | 5.119 | 5.119 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -3465.8319 46.063139 92.254451 4.018741 -1782.5527 -0.26461485 -5347.2451 -0.14829225 -3465.8319 2.434958 671.34667 Loop time of 0 on 1 procs for 0 steps with 1020 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: 1020 ave 1020 max 1020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9378 ave 9378 max 9378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 186298 ave 186298 max 186298 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216240 ave 216240 max 216240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216240 Ave neighs/atom = 212 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_075.7500/energy.out -3465.83189335774 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_075.7500/numatoms.out 1020 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_075.7500/mindistance.out 2.43495797150145 write_dump all cfg output/dump_075.7500/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_075.7500/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:04