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 46.17440863421728 -46.17845839775522 46.17845839775522 0 4.04976353794 units box create_box 2 whole Created orthogonal box = (0 -46.1785 0) to (46.1744 46.1785 4.04976) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 46.17845839775522 INF INF units box lattice fcc 4.04976353794 orient x 9 -7 0 orient y 7 9 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.683 5.683 4.04976 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 -46.17845839775522 0.0 INF INF units box lattice fcc 4.04976353794 orient x 9 7 0 orient y -7 9 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.683 5.683 4.04976 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_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 = 11 22 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 11 22 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) = 4.957 | 4.957 | 4.957 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3362.9667 0 -3362.9667 -1387.3674 117 0 -3373.1982 0 -3373.1982 -8534.7185 Loop time of 1.3702 on 1 procs for 117 steps with 1020 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3362.96674923 -3373.19819907 -3373.19819907 Force two-norm initial, final = 12.7996 0.0364722 Force max component initial, final = 3.07476 0.00844139 Final line search alpha, max atom move = 7.62939e-06 6.44027e-08 Iterations, force evaluations = 117 251 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3158 | 1.3158 | 1.3158 | 0.0 | 96.03 Neigh | 0.030279 | 0.030279 | 0.030279 | 0.0 | 2.21 Comm | 0.018857 | 0.018857 | 0.018857 | 0.0 | 1.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005309 | | | 0.39 Nlocal: 1020 ave 1020 max 1020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7318 ave 7318 max 7318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146038 ave 146038 max 146038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146038 Ave neighs/atom = 143.175 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) = 4.957 | 4.957 | 4.957 Mbytes Step Temp E_pair E_mol TotEng Press Volume 117 0 -3373.1982 0 -3373.1982 -8534.7185 17270.322 156 0 -3373.5859 0 -3373.5859 -1645.0851 17108.719 Loop time of 0.535164 on 1 procs for 39 steps with 1020 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3373.19819907 -3373.58588938 -3373.58588938 Force two-norm initial, final = 110.4 0.742161 Force max component initial, final = 83.1198 0.593037 Final line search alpha, max atom move = 1.4782e-08 8.76626e-09 Iterations, force evaluations = 39 104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52106 | 0.52106 | 0.52106 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0025573 | 0.0025573 | 0.0025573 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01155 | | | 2.16 Nlocal: 1020 ave 1020 max 1020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7310 ave 7310 max 7310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146180 ave 146180 max 146180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146180 Ave neighs/atom = 143.314 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 = 11 22 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) = 5.095 | 5.095 | 5.095 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3373.5859 0 -3373.5859 -1645.0851 Loop time of 9.53674e-07 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 | | 9.537e-07 | | |100.00 Nlocal: 1020 ave 1020 max 1020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7310 ave 7310 max 7310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146961 ave 146961 max 146961 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 = 146961 Ave neighs/atom = 144.079 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) = 5.095 | 5.095 | 5.095 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -3373.5859 46.133301 92.356917 4.0154435 -1645.0851 41.705952 -5032.0268 55.065381 -3373.5859 2.5252635 659.72204 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: 7310 ave 7310 max 7310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146961 ave 146961 max 146961 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 172392 ave 172392 max 172392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172392 Ave neighs/atom = 169.012 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_075.7500/energy.out -3373.58588937619 variable num_atoms equal "count(all)" print "${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 2.52526354934571 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: 0:00:02