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 30.807862412892206 -61.619770096301885 61.619770096301885 0 4.0452705174700005 units box create_box 2 whole Created orthogonal box = (0 -61.6198 0) to (30.8079 61.6198 4.04527) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 61.619770096301885 INF INF units box lattice fcc 4.04527051747 orient x 7 -3 0 orient y 3 7 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.3117 5.3117 4.04527 create_atoms 1 region upper Created 466 atoms group upper type 1 466 atoms in group upper mass 1 26.981538 displace_atoms upper move 3.4270978976387587 0 0.3333333333333333 region lower block INF INF -61.619770096301885 0.0 INF INF units box lattice fcc 4.04527051747 orient x 7 3 0 orient y -3 7 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.3117 5.3117 4.04527 create_atoms 2 region lower Created 466 atoms group lower type 2 466 atoms in group lower displace_atoms lower move -3.4270978976387587 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 = 7 26 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 = 916 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 = 7 26 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) = 4.975 | 4.975 | 4.975 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3109.2242 0 -3109.2242 -2133.3832 316 0 -3114.8522 0 -3114.8522 -5481.0387 Loop time of 2.32233 on 1 procs for 316 steps with 916 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 = -3109.22419183 -3114.8521754 -3114.8521754 Force two-norm initial, final = 9.19802 4.38935e-06 Force max component initial, final = 2.43675 5.68207e-07 Final line search alpha, max atom move = 1 5.68207e-07 Iterations, force evaluations = 316 627 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2846 | 2.2846 | 2.2846 | 0.0 | 98.37 Neigh | 0.0032399 | 0.0032399 | 0.0032399 | 0.0 | 0.14 Comm | 0.021666 | 0.021666 | 0.021666 | 0.0 | 0.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01287 | | | 0.55 Nlocal: 916 ave 916 max 916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9078 ave 9078 max 9078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167955 ave 167955 max 167955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167955 Ave neighs/atom = 183.357 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) = 4.975 | 4.975 | 4.975 Mbytes Step Temp E_pair E_mol TotEng Press Volume 316 0 -3114.8522 0 -3114.8522 -5481.0387 15358.868 1316 0 -3115.0013 0 -3115.0013 -847.04102 15268.824 Loop time of 7.54698 on 1 procs for 1000 steps with 916 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -3114.8521754 -3115.00132944 -3115.00132945 Force two-norm initial, final = 70.6057 0.0106607 Force max component initial, final = 52.4022 0.0079575 Final line search alpha, max atom move = 0.451874 0.00359579 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.268 | 7.268 | 7.268 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057941 | 0.057941 | 0.057941 | 0.0 | 0.77 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.221 | | | 2.93 Nlocal: 916 ave 916 max 916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8860 ave 8860 max 8860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166939 ave 166939 max 166939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166939 Ave neighs/atom = 182.248 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 = 7 26 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) = 5.11 | 5.11 | 5.11 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3115.0013 0 -3115.0013 -847.04102 Loop time of 0 on 1 procs for 0 steps with 916 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: 916 ave 916 max 916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8913 ave 8913 max 8913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169515 ave 169515 max 169515 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 = 169515 Ave neighs/atom = 185.06 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) = 5.11 | 5.11 | 5.11 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -3115.0013 30.733515 123.23954 4.0312832 -847.04102 -0.83297531 -2539.9005 -0.38963046 -3115.0013 2.4854058 503.13215 Loop time of 9.53674e-07 on 1 procs for 0 steps with 916 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: 916 ave 916 max 916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8913 ave 8913 max 8913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 169515 ave 169515 max 169515 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195452 ave 195452 max 195452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195452 Ave neighs/atom = 213.376 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_046.3972/energy.out -3115.00132944973 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_046.3972/numatoms.out 916 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_046.3972/mindistance.out 2.48540576812643 write_dump all cfg output/dump_046.3972/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_046.3972/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:09