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 14.60251961899629 -43.81160886723789 43.81160886723789 0 4.05001024902 units box create_box 2 whole Created orthogonal box = (0 -43.8116 0) to (14.6025 43.8116 4.05001) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 43.81160886723789 INF INF units box lattice fcc 4.05001024902 orient x 3 -2 0 orient y 2 3 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.61635 5.61635 4.05001 create_atoms 1 region upper Created 158 atoms group upper type 1 158 atoms in group upper mass 1 26.981538 displace_atoms upper move 1.6224980739587953 0 0.3333333333333333 region lower block INF INF -43.81160886723789 0.0 INF INF units box lattice fcc 4.05001024902 orient x 3 2 0 orient y -2 3 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.61635 5.61635 4.05001 create_atoms 2 region lower Created 158 atoms group lower type 2 158 atoms in group lower displace_atoms lower move -1.6224980739587953 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 = 4 24 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 10 atoms, new total = 306 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 = 4 24 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) = 4.374 | 4.374 | 4.374 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1029.8564 0 -1029.8564 -1311.006 185 0 -1033.4822 0 -1033.4822 -10139.467 Loop time of 0.551602 on 1 procs for 185 steps with 306 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1029.85636523 -1033.48223557 -1033.48223557 Force two-norm initial, final = 6.42651 6.18627e-06 Force max component initial, final = 1.9389 1.50927e-06 Final line search alpha, max atom move = 1 1.50927e-06 Iterations, force evaluations = 185 364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53499 | 0.53499 | 0.53499 | 0.0 | 96.99 Neigh | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 0.14 Comm | 0.0047112 | 0.0047112 | 0.0047112 | 0.0 | 0.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01116 | | | 2.02 Nlocal: 306 ave 306 max 306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3359 ave 3359 max 3359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27423 ave 27423 max 27423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27423 Ave neighs/atom = 89.6176 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) = 4.374 | 4.374 | 4.374 Mbytes Step Temp E_pair E_mol TotEng Press Volume 185 0 -1033.4822 0 -1033.4822 -10139.467 5182.0681 1185 0 -1033.625 0 -1033.625 -2488.9197 5129.2422 Loop time of 2.37959 on 1 procs for 1000 steps with 306 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -1033.48223557 -1033.62503923 -1033.62503924 Force two-norm initial, final = 37.9988 0.00177231 Force max component initial, final = 28.3776 0.00146112 Final line search alpha, max atom move = 1 0.00146112 Iterations, force evaluations = 1000 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2155 | 2.2155 | 2.2155 | 0.0 | 93.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04021 | 0.04021 | 0.04021 | 0.0 | 1.69 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1239 | | | 5.21 Nlocal: 306 ave 306 max 306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3369 ave 3369 max 3369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26725 ave 26725 max 26725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26725 Ave neighs/atom = 87.3366 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 = 4 24 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) = 4.512 | 4.512 | 4.512 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1033.625 0 -1033.625 -2488.9197 Loop time of 0 on 1 procs for 0 steps with 306 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: 306 ave 306 max 306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3369 ave 3369 max 3369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30575 ave 30575 max 30575 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 = 30575 Ave neighs/atom = 99.9183 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) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -1033.625 14.575057 87.623218 4.0162778 -2488.9197 0.306843 -7466.6133 -0.4525967 -1033.625 2.5983218 198.3754 Loop time of 1.19209e-06 on 1 procs for 0 steps with 306 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: 306 ave 306 max 306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3369 ave 3369 max 3369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30575 ave 30575 max 30575 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 35052 ave 35052 max 35052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35052 Ave neighs/atom = 114.549 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_067.3801/energy.out -1033.62503924018 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_067.3801/numatoms.out 306 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_067.3801/mindistance.out 2.59832181844294 write_dump all cfg output/dump_067.3801/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_067.3801/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:03