LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.02484538406 Lattice spacing in x,y,z = 4.02485 4.02485 4.02485 region whole block 0 74.86645180916366 -74.87047665454773 74.87047665454773 0 4.02484538406 units box create_box 2 whole Created orthogonal box = (0 -74.8705 0) to (74.8665 74.8705 4.02485) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 74.87047665454773 INF INF units box lattice fcc 4.02484538406 orient x 15 -11 0 orient y 11 15 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.6258 5.6258 4.02485 create_atoms 1 region upper Created 1386 atoms group upper type 1 1386 atoms in group upper mass 1 26.981538 displace_atoms upper move 8.370483856982224 0 0.3333333333333333 region lower block INF INF -74.87047665454773 0.0 INF INF units box lattice fcc 4.02484538406 orient x 15 11 0 orient y -11 15 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.6258 5.6258 4.02485 create_atoms 2 region lower Created 1386 atoms group lower type 2 1386 atoms in group lower displace_atoms lower move -8.370483856982224 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Winey_Kubota_Al__MO_149316865608_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.01242269203 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 = 8.365 ghost atom cutoff = 8.365 binsize = 4.1825, bins = 18 36 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 34 atoms, new total = 2738 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 = 8.365 ghost atom cutoff = 8.365 binsize = 4.1825, bins = 18 36 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) = 9.955 | 9.955 | 9.955 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7203.6779 0 -7203.6779 -1759.9216 327 0 -7229.874 0 -7229.874 -5588.0215 Loop time of 3.99293 on 1 procs for 327 steps with 2738 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 = -7203.67790066 -7229.87403634 -7229.87403634 Force two-norm initial, final = 16.8843 3.79507e-05 Force max component initial, final = 2.52769 1.08217e-05 Final line search alpha, max atom move = 1 1.08217e-05 Iterations, force evaluations = 327 643 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9206 | 3.9206 | 3.9206 | 0.0 | 98.19 Neigh | 0.014138 | 0.014138 | 0.014138 | 0.0 | 0.35 Comm | 0.028028 | 0.028028 | 0.028028 | 0.0 | 0.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03015 | | | 0.76 Nlocal: 2738 ave 2738 max 2738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15857 ave 15857 max 15857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 321927 ave 321927 max 321927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321927 Ave neighs/atom = 117.577 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) = 9.955 | 9.955 | 9.955 Mbytes Step Temp E_pair E_mol TotEng Press Volume 327 0 -7229.874 0 -7229.874 -5588.0215 45120.826 1327 0 -7230.2899 0 -7230.2899 -1133.0843 44864.052 Loop time of 13.5508 on 1 procs for 1000 steps with 2738 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -7229.87403634 -7230.28986906 -7230.28986907 Force two-norm initial, final = 199.336 0.0122819 Force max component initial, final = 153.589 0.0119701 Final line search alpha, max atom move = 0.453986 0.00543426 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.094 | 13.094 | 13.094 | 0.0 | 96.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082656 | 0.082656 | 0.082656 | 0.0 | 0.61 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3746 | | | 2.76 Nlocal: 2738 ave 2738 max 2738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15852 ave 15852 max 15852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 322024 ave 322024 max 322024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322024 Ave neighs/atom = 117.613 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 = 8.365 ghost atom cutoff = 8.365 binsize = 4.1825, bins = 18 36 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) = 9.468 | 9.468 | 9.468 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7230.2899 0 -7230.2899 -1133.0843 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2738 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: 2738 ave 2738 max 2738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15857 ave 15857 max 15857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 322213 ave 322213 max 322213 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 = 322213 Ave neighs/atom = 117.682 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) = 9.468 | 9.468 | 9.468 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -7230.2899 74.728794 149.74095 4.0093127 -1133.0843 0.0075332244 -3399.6862 0.4258243 -7230.2899 2.5493366 831.14528 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2738 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 | | 1.192e-06 | | |100.00 Nlocal: 2738 ave 2738 max 2738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15857 ave 15857 max 15857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 322213 ave 322213 max 322213 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 383504 ave 383504 max 383504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 383504 Ave neighs/atom = 140.067 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_072.5077/energy.out -7230.28986906448 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_072.5077/numatoms.out 2738 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_072.5077/mindistance.out 2.54933657497094 write_dump all cfg output/dump_072.5077/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_072.5077/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:17