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 50.74339168775421 -50.747441451292154 50.747441451292154 0 4.04976353794 units box create_box 2 whole Created orthogonal box = (0 -50.7474 0) to (50.7434 50.7474 4.04976) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 50.747441451292154 INF INF units box lattice fcc 4.04976353794 orient x 11 -6 0 orient y 6 11 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.49451 5.49451 4.04976 create_atoms 1 region upper Created 630 atoms group upper type 1 630 atoms in group upper mass 1 26.981538 displace_atoms upper move 5.63848383876375 0 0.3333333333333333 region lower block INF INF -50.747441451292154 0.0 INF INF units box lattice fcc 4.04976353794 orient x 11 6 0 orient y -6 11 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.49451 5.49451 4.04976 create_atoms 2 region lower Created 630 atoms group lower type 2 630 atoms in group lower displace_atoms lower move -5.63848383876375 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 = 12 24 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 22 atoms, new total = 1238 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 = 12 24 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) = 5.008 | 5.008 | 5.008 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4079.9735 0 -4079.9735 1050.7511 93 0 -4096.0744 0 -4096.0744 -6338.0188 Loop time of 0.77146 on 1 procs for 93 steps with 1238 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -4079.97347552 -4096.07441236 -4096.07441236 Force two-norm initial, final = 22.0637 0.0300616 Force max component initial, final = 4.58663 0.0058459 Final line search alpha, max atom move = 7.62939e-06 4.46007e-08 Iterations, force evaluations = 93 196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74981 | 0.74981 | 0.74981 | 0.0 | 97.19 Neigh | 0.011595 | 0.011595 | 0.011595 | 0.0 | 1.50 Comm | 0.0054481 | 0.0054481 | 0.0054481 | 0.0 | 0.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004605 | | | 0.60 Nlocal: 1238 ave 1238 max 1238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8482 ave 8482 max 8482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 179269 ave 179269 max 179269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179269 Ave neighs/atom = 144.805 Neighbor list builds = 3 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) = 5.008 | 5.008 | 5.008 Mbytes Step Temp E_pair E_mol TotEng Press Volume 93 0 -4096.0744 0 -4096.0744 -6338.0188 20857.07 102 0 -4096.3473 0 -4096.3473 -901.9296 20705.658 Loop time of 0.191308 on 1 procs for 9 steps with 1238 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -4096.07441236 -4096.34730389 -4096.34730389 Force two-norm initial, final = 107.055 1.6635 Force max component initial, final = 76.8016 1.50827 Final line search alpha, max atom move = 3.9574e-09 5.96884e-09 Iterations, force evaluations = 9 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18498 | 0.18498 | 0.18498 | 0.0 | 96.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012314 | 0.0012314 | 0.0012314 | 0.0 | 0.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005097 | | | 2.66 Nlocal: 1238 ave 1238 max 1238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8457 ave 8457 max 8457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 179633 ave 179633 max 179633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179633 Ave neighs/atom = 145.099 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 = 12 24 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) = 5.146 | 5.146 | 5.146 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4096.3473 0 -4096.3473 -901.9296 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1238 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: 1238 ave 1238 max 1238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8457 ave 8457 max 8457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180351 ave 180351 max 180351 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 = 180351 Ave neighs/atom = 145.679 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) = 5.146 | 5.146 | 5.146 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -4096.3473 50.606771 101.49488 4.0312179 -901.9296 53.929352 -2875.892 116.17386 -4096.3473 2.562704 815.35004 Loop time of 0 on 1 procs for 0 steps with 1238 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: 1238 ave 1238 max 1238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8457 ave 8457 max 8457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180351 ave 180351 max 180351 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212428 ave 212428 max 212428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212428 Ave neighs/atom = 171.59 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_057.2209/energy.out -4096.34730389218 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_057.2209/numatoms.out 1238 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_057.2209/mindistance.out 2.5627039790891 write_dump all cfg output/dump_057.2209/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_057.2209/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:01