LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.04976353794 Lattice spacing in x,y,z = 4.04976 4.04976 4.04976 region whole block 0 65.92537409075128 -65.92942385428921 65.92942385428921 0 4.04976353794 units box create_box 2 whole Created orthogonal box = (0 -65.9294 0) to (65.9254 65.9294 4.04976) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 65.92942385428921 INF INF units box lattice fcc 4.04976353794 orient x 12 -11 0 orient y 11 12 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.72182 5.72182 4.04976 create_atoms 1 region upper Created 1062 atoms group upper type 1 1062 atoms in group upper mass 1 26.981538 displace_atoms upper move 7.325469268244868 0 0.3333333333333333 region lower block INF INF -65.92942385428921 0.0 INF INF units box lattice fcc 4.04976353794 orient x 12 11 0 orient y -11 12 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.72182 5.72182 4.04976 create_atoms 2 region lower Created 1062 atoms group lower type 2 1062 atoms in group lower displace_atoms lower move -7.325469268244868 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Cai_Ye_AlCu__MO_942551040047_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.02488176897 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 16 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 32 atoms, new total = 2092 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 16 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) = 5.98 | 5.98 | 5.98 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6910.605 0 -6910.605 -857.0678 167 0 -6934.7266 0 -6934.7266 -8758.8563 Loop time of 2.29165 on 1 procs for 167 steps with 2092 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -6910.60500851 -6934.72661491 -6934.72661491 Force two-norm initial, final = 17.0501 0.0298486 Force max component initial, final = 3.49921 0.00788268 Final line search alpha, max atom move = 7.62939e-06 6.01401e-08 Iterations, force evaluations = 167 328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.221 | 2.221 | 2.221 | 0.0 | 96.92 Neigh | 0.040869 | 0.040869 | 0.040869 | 0.0 | 1.78 Comm | 0.016264 | 0.016264 | 0.016264 | 0.0 | 0.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0135 | | | 0.59 Nlocal: 2092 ave 2092 max 2092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12848 ave 12848 max 12848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 298627 ave 298627 max 298627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 298627 Ave neighs/atom = 142.747 Neighbor list builds = 6 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) = 5.982 | 5.982 | 5.982 Mbytes Step Temp E_pair E_mol TotEng Press Volume 167 0 -6934.7266 0 -6934.7266 -8758.8563 35203.962 267 0 -6935.5269 0 -6935.5269 -2037.1852 34887.126 Loop time of 1.44311 on 1 procs for 100 steps with 2092 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -6934.72661491 -6935.52692266 -6935.52692266 Force two-norm initial, final = 217.104 0.112804 Force max component initial, final = 173.073 0.0733286 Final line search alpha, max atom move = 8.32351e-07 6.10352e-08 Iterations, force evaluations = 100 220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3967 | 1.3967 | 1.3967 | 0.0 | 96.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0087206 | 0.0087206 | 0.0087206 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03768 | | | 2.61 Nlocal: 2092 ave 2092 max 2092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12853 ave 12853 max 12853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 299517 ave 299517 max 299517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 299517 Ave neighs/atom = 143.173 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 16 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) = 6.119 | 6.119 | 6.119 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6935.5269 0 -6935.5269 -2037.1852 Loop time of 0 on 1 procs for 0 steps with 2092 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: 2092 ave 2092 max 2092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12848 ave 12848 max 12848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 300770 ave 300770 max 300770 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 = 300770 Ave neighs/atom = 143.772 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) = 6.119 | 6.119 | 6.119 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -6935.5269 65.971606 131.85885 4.0105031 -2037.1852 3.3699483 -6113.7105 -1.2149853 -6935.5269 2.6175305 183.26709 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2092 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: 2092 ave 2092 max 2092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12848 ave 12848 max 12848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 300770 ave 300770 max 300770 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 354896 ave 354896 max 354896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 354896 Ave neighs/atom = 169.644 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_085.0209/energy.out -6935.52692266006 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_085.0209/numatoms.out 2092 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_085.0209/mindistance.out 2.61753047670108 write_dump all cfg output/dump_085.0209/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_085.0209/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:03