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 36.63148252364329 -73.26701031780405 73.26701031780405 0 4.0452705174700005 units box create_box 2 whole Created orthogonal box = (0 -73.267 0) to (36.6315 73.267 4.04527) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 73.26701031780405 INF INF units box lattice fcc 4.04527051747 orient x 9 -1 0 orient y 1 9 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.46725 4.46725 4.04527 create_atoms 1 region upper Created 658 atoms group upper type 1 658 atoms in group upper mass 1 26.981538 displace_atoms upper move 4.074923312161837 0 0.3333333333333333 region lower block INF INF -73.26701031780405 0.0 INF INF units box lattice fcc 4.04527051747 orient x 9 1 0 orient y -1 9 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.46725 4.46725 4.04527 create_atoms 2 region lower Created 658 atoms group lower type 2 658 atoms in group lower displace_atoms lower move -4.074923312161837 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 = 8 31 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 16 atoms, new total = 1300 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 = 8 31 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) = 5.477 | 5.477 | 5.477 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4417.8653 0 -4417.8653 -1137.1717 192 0 -4424.3884 0 -4424.3884 -3538.7483 Loop time of 2.00099 on 1 procs for 192 steps with 1300 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4417.86529096 -4424.38840064 -4424.38840064 Force two-norm initial, final = 11.4163 2.70868e-05 Force max component initial, final = 3.38556 2.87999e-06 Final line search alpha, max atom move = 1 2.87999e-06 Iterations, force evaluations = 192 379 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9678 | 1.9678 | 1.9678 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021924 | 0.021924 | 0.021924 | 0.0 | 1.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01125 | | | 0.56 Nlocal: 1300 ave 1300 max 1300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12098 ave 12098 max 12098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 250023 ave 250023 max 250023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 250023 Ave neighs/atom = 192.325 Neighbor list builds = 0 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) = 5.477 | 5.477 | 5.477 Mbytes Step Temp E_pair E_mol TotEng Press Volume 192 0 -4424.3884 0 -4424.3884 -3538.7483 21714.035 1192 0 -4424.4604 0 -4424.4604 -810.49859 21638.87 Loop time of 12.5983 on 1 procs for 1000 steps with 1300 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -4424.38840064 -4424.46044913 -4424.46044915 Force two-norm initial, final = 58.206 0.0155479 Force max component initial, final = 42.8247 0.0103968 Final line search alpha, max atom move = 0.15969 0.00166027 Iterations, force evaluations = 1000 1999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.116 | 12.116 | 12.116 | 0.0 | 96.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089235 | 0.089235 | 0.089235 | 0.0 | 0.71 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.393 | | | 3.12 Nlocal: 1300 ave 1300 max 1300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11888 ave 11888 max 11888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 237650 ave 237650 max 237650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 237650 Ave neighs/atom = 182.808 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 = 8 31 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) = 5.613 | 5.613 | 5.613 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4424.4604 0 -4424.4604 -810.49859 Loop time of 0 on 1 procs for 0 steps with 1300 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: 1300 ave 1300 max 1300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11951 ave 11951 max 11951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 242318 ave 242318 max 242318 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 = 242318 Ave neighs/atom = 186.398 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) = 5.613 | 5.613 | 5.613 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -4424.4604 36.577319 146.53402 4.037237 -810.49859 -0.76866023 -2430.3516 -0.37556642 -4424.4604 2.458961 354.17734 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1300 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: 1300 ave 1300 max 1300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11951 ave 11951 max 11951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 242318 ave 242318 max 242318 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280344 ave 280344 max 280344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280344 Ave neighs/atom = 215.649 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_012.6804/energy.out -4424.46044915266 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_012.6804/numatoms.out 1300 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_012.6804/mindistance.out 2.4589609730616 write_dump all cfg output/dump_012.6804/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_012.6804/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:14