LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.04525975883 Lattice spacing in x,y,z = 4.04526 4.04526 4.04526 region whole block 0 54.4234039680549 -54.42744922781373 54.42744922781373 0 4.045259758830001 units box create_box 2 whole Created orthogonal box = (0 -54.4274 0) to (54.4234 54.4274 4.04526) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 54.42744922781373 INF INF units box lattice fcc 4.04525975883 orient x 10 -9 0 orient y 9 10 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.71295 5.71295 4.04526 create_atoms 1 region upper Created 725 atoms group upper type 1 725 atoms in group upper mass 1 26.981538 displace_atoms upper move 6.054130821183169 0 0.3333333333333333 region lower block INF INF -54.42744922781373 0.0 INF INF units box lattice fcc 4.04525975883 orient x 10 9 0 orient y -9 10 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.71295 5.71295 4.04526 create_atoms 2 region lower Created 725 atoms group lower type 2 725 atoms in group lower displace_atoms lower move -6.054130821183169 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Mendelev_Kramer_Al__MO_106969701023_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.02262987942 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 13 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 26 atoms, new total = 1424 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 13 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) = 5.048 | 5.048 | 5.048 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4829.2822 0 -4829.2822 -2869.5312 294 0 -4844.1288 0 -4844.1288 -8639.3017 Loop time of 2.57613 on 1 procs for 294 steps with 1424 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4829.28223725 -4844.12883903 -4844.12883903 Force two-norm initial, final = 11.6113 1.26538e-07 Force max component initial, final = 2.47775 1.27511e-08 Final line search alpha, max atom move = 1 1.27511e-08 Iterations, force evaluations = 294 573 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5361 | 2.5361 | 2.5361 | 0.0 | 98.45 Neigh | 0.0041702 | 0.0041702 | 0.0041702 | 0.0 | 0.16 Comm | 0.020212 | 0.020212 | 0.020212 | 0.0 | 0.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01564 | | | 0.61 Nlocal: 1424 ave 1424 max 1424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9463 ave 9463 max 9463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 171032 ave 171032 max 171032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171032 Ave neighs/atom = 120.107 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) = 5.049 | 5.049 | 5.049 Mbytes Step Temp E_pair E_mol TotEng Press Volume 294 0 -4844.1288 0 -4844.1288 -8639.3017 23965.147 1294 0 -4844.51 0 -4844.51 -2894.9453 23791.495 Loop time of 9.18202 on 1 procs for 1000 steps with 1424 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 = -4844.12883903 -4844.50998387 -4844.50998392 Force two-norm initial, final = 138.637 0.0254808 Force max component initial, final = 110.969 0.0164924 Final line search alpha, max atom move = 0.0829683 0.00136835 Iterations, force evaluations = 1000 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8612 | 8.8612 | 8.8612 | 0.0 | 96.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059278 | 0.059278 | 0.059278 | 0.0 | 0.65 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2615 | | | 2.85 Nlocal: 1424 ave 1424 max 1424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9488 ave 9488 max 9488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 171015 ave 171015 max 171015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171015 Ave neighs/atom = 120.095 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 13 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) = 5.187 | 5.187 | 5.187 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4844.51 0 -4844.51 -2894.9453 Loop time of 0 on 1 procs for 0 steps with 1424 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: 1424 ave 1424 max 1424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9531 ave 9531 max 9531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 171896 ave 171896 max 171896 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 = 171896 Ave neighs/atom = 120.713 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) = 5.187 | 5.187 | 5.187 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -4844.51 54.318932 108.8549 4.0236716 -2894.9453 1.1085065 -8686.3141 0.36962619 -4844.51 2.5811006 242.11293 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1424 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: 1424 ave 1424 max 1424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9531 ave 9531 max 9531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 171896 ave 171896 max 171896 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 203144 ave 203144 max 203144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 203144 Ave neighs/atom = 142.657 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_083.9744/energy.out -4844.50998391652 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_083.9744/numatoms.out 1424 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_083.9744/mindistance.out 2.5811005889626 write_dump all cfg output/dump_083.9744/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_083.9744/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:11