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 37.10724095207123 -74.21850674952653 74.21850674952653 0 4.02484538406 units box create_box 2 whole Created orthogonal box = (0 -74.2185 0) to (37.1072 74.2185 4.02485) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 74.21850674952653 INF INF units box lattice fcc 4.02484538406 orient x 7 -6 0 orient y 6 7 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.67523 5.67523 4.02485 create_atoms 1 region upper Created 682 atoms group upper type 1 682 atoms in group upper mass 1 26.981538 displace_atoms upper move 4.148795005781799 0 0.3333333333333333 region lower block INF INF -74.21850674952653 0.0 INF INF units box lattice fcc 4.02484538406 orient x 7 6 0 orient y -6 7 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.67523 5.67523 4.02485 create_atoms 2 region lower Created 682 atoms group lower type 2 682 atoms in group lower displace_atoms lower move -4.148795005781799 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 = 9 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 12 atoms, new total = 1352 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 = 9 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) = 5.051 | 5.051 | 5.051 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3549.6846 0 -3549.6846 1530.429 239 0 -3572.0127 0 -3572.0127 -2529.4652 Loop time of 1.51932 on 1 procs for 239 steps with 1352 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 = -3549.68462762 -3572.01269721 -3572.01269721 Force two-norm initial, final = 20.6952 1.87948e-05 Force max component initial, final = 4.1769 2.70159e-06 Final line search alpha, max atom move = 1 2.70159e-06 Iterations, force evaluations = 239 470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4964 | 1.4964 | 1.4964 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011974 | 0.011974 | 0.011974 | 0.0 | 0.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0109 | | | 0.72 Nlocal: 1352 ave 1352 max 1352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9558 ave 9558 max 9558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160277 ave 160277 max 160277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160277 Ave neighs/atom = 118.548 Neighbor list builds = 0 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) = 5.051 | 5.051 | 5.051 Mbytes Step Temp E_pair E_mol TotEng Press Volume 239 0 -3572.0127 0 -3572.0127 -2529.4652 22169.203 839 0 -3572.0617 0 -3572.0617 -412.37091 22109.66 Loop time of 4.10017 on 1 procs for 600 steps with 1352 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 = -3572.01269721 -3572.06169392 -3572.06169392 Force two-norm initial, final = 46.8763 0.000855363 Force max component initial, final = 38.4873 0.000827071 Final line search alpha, max atom move = 0.962415 0.000795986 Iterations, force evaluations = 600 1199 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9422 | 3.9422 | 3.9422 | 0.0 | 96.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030066 | 0.030066 | 0.030066 | 0.0 | 0.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1279 | | | 3.12 Nlocal: 1352 ave 1352 max 1352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9558 ave 9558 max 9558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160824 ave 160824 max 160824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160824 Ave neighs/atom = 118.953 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 = 9 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) = 5.189 | 5.189 | 5.189 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3572.0617 0 -3572.0617 -412.37091 Loop time of 0 on 1 procs for 0 steps with 1352 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: 1352 ave 1352 max 1352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9558 ave 9558 max 9558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160848 ave 160848 max 160848 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 = 160848 Ave neighs/atom = 118.97 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) = 5.189 | 5.189 | 5.189 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -3572.0617 37.089035 148.43701 4.0160058 -412.37091 -0.0056578275 -1237.0473 -0.059802084 -3572.0617 2.5682327 205.11299 Loop time of 0 on 1 procs for 0 steps with 1352 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: 1352 ave 1352 max 1352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9558 ave 9558 max 9558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160848 ave 160848 max 160848 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 189696 ave 189696 max 189696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189696 Ave neighs/atom = 140.308 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_081.2026/energy.out -3572.06169392324 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_081.2026/numatoms.out 1352 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_081.2026/mindistance.out 2.56823269836611 write_dump all cfg output/dump_081.2026/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_081.2026/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:05