LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.05001024902 Lattice spacing in x,y,z = 4.05001 4.05001 4.05001 region whole block 0 37.339249543331725 -74.68254909691247 74.68254909691247 0 4.05001024902 units box create_box 2 whole Created orthogonal box = (0 -74.6825 0) to (37.3392 74.6825 4.05001) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 74.68254909691247 INF INF units box lattice fcc 4.05001024902 orient x 7 -6 0 orient y 6 7 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.71071 5.71071 4.05001 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 -74.68254909691247 0.0 INF INF units box lattice fcc 4.05001024902 orient x 7 6 0 orient y -6 7 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.71071 5.71071 4.05001 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_Sturgeon_Laird_Al__MO_120808805541_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.02500512451 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 = 7.58441 ghost atom cutoff = 7.58441 binsize = 3.79221, bins = 10 40 2 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 = 7.58441 ghost atom cutoff = 7.58441 binsize = 3.79221, bins = 10 40 2 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) = 5.023 | 5.023 | 5.023 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4550.731 0 -4550.731 4071.4441 251 0 -4577.4691 0 -4577.4691 -3242.8014 Loop time of 1.47045 on 1 procs for 251 steps with 1352 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4550.73098049 -4577.46909587 -4577.46909587 Force two-norm initial, final = 33.5178 1.82714e-05 Force max component initial, final = 7.37767 3.25409e-06 Final line search alpha, max atom move = 1 3.25409e-06 Iterations, force evaluations = 251 495 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4409 | 1.4409 | 1.4409 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016617 | 0.016617 | 0.016617 | 0.0 | 1.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01296 | | | 0.88 Nlocal: 1352 ave 1352 max 1352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9083 ave 9083 max 9083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 152072 ave 152072 max 152072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152072 Ave neighs/atom = 112.479 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) = 5.024 | 5.024 | 5.024 Mbytes Step Temp E_pair E_mol TotEng Press Volume 251 0 -4577.4691 0 -4577.4691 -3242.8014 22587.639 1251 0 -4577.5174 0 -4577.5174 -1071.383 22523.625 Loop time of 6.18046 on 1 procs for 1000 steps with 1352 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 = -4577.46909587 -4577.51742304 -4577.51742305 Force two-norm initial, final = 48.0764 0.00279233 Force max component initial, final = 34.1369 0.00165375 Final line search alpha, max atom move = 0.205115 0.000339209 Iterations, force evaluations = 1000 1999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8314 | 5.8314 | 5.8314 | 0.0 | 94.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062503 | 0.062503 | 0.062503 | 0.0 | 1.01 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2866 | | | 4.64 Nlocal: 1352 ave 1352 max 1352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9113 ave 9113 max 9113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 123983 ave 123983 max 123983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123983 Ave neighs/atom = 91.7034 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 = 7.58441 ghost atom cutoff = 7.58441 binsize = 3.79221, bins = 10 40 2 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) = 5.162 | 5.162 | 5.162 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4577.5174 0 -4577.5174 -1071.383 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: 9113 ave 9113 max 9113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 131881 ave 131881 max 131881 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 = 131881 Ave neighs/atom = 97.5451 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) = 5.162 | 5.162 | 5.162 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -4577.5174 37.306338 149.3651 4.0420952 -1071.383 -0.11753283 -3214.0872 0.055636854 -4577.5174 2.5977086 197.88864 Loop time of 9.53674e-07 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 | | 9.537e-07 | | |100.00 Nlocal: 1352 ave 1352 max 1352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9113 ave 9113 max 9113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 131881 ave 131881 max 131881 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 156048 ave 156048 max 156048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 156048 Ave neighs/atom = 115.42 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_081.2026/energy.out -4577.51742304548 variable num_atoms equal "count(all)" print "${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 2.59770863180834 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: 0:00:07