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 71.65199567613789 -71.6560456863869 71.6560456863869 0 4.05001024902 units box create_box 2 whole Created orthogonal box = (0 -71.656 0) to (71.652 71.656 4.05001) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 71.6560456863869 INF INF units box lattice fcc 4.05001024902 orient x 13 -12 0 orient y 12 13 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.723 5.723 4.05001 create_atoms 1 region upper Created 1254 atoms group upper type 1 1254 atoms in group upper mass 1 26.981538 displace_atoms upper move 7.96131270582936 0 0.3333333333333333 region lower block INF INF -71.6560456863869 0.0 INF INF units box lattice fcc 4.05001024902 orient x 13 12 0 orient y -12 13 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.723 5.723 4.05001 create_atoms 2 region lower Created 1254 atoms group lower type 2 1254 atoms in group lower displace_atoms lower move -7.96131270582936 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 = 19 38 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 32 atoms, new total = 2476 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 = 19 38 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) = 9.462 | 9.462 | 9.462 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8348.5018 0 -8348.5018 434.24537 364 0 -8384.8101 0 -8384.8101 -7655.189 Loop time of 3.4049 on 1 procs for 364 steps with 2476 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 = -8348.50177049 -8384.81012866 -8384.81012866 Force two-norm initial, final = 26.7004 1.21161e-05 Force max component initial, final = 4.67962 2.29815e-06 Final line search alpha, max atom move = 1 2.29815e-06 Iterations, force evaluations = 364 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2935 | 3.2935 | 3.2935 | 0.0 | 96.73 Neigh | 0.043574 | 0.043574 | 0.043574 | 0.0 | 1.28 Comm | 0.036111 | 0.036111 | 0.036111 | 0.0 | 1.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03173 | | | 0.93 Nlocal: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14134 ave 14134 max 14134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 215035 ave 215035 max 215035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215035 Ave neighs/atom = 86.8477 Neighbor list builds = 7 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) = 9.463 | 9.463 | 9.463 Mbytes Step Temp E_pair E_mol TotEng Press Volume 364 0 -8384.8101 0 -8384.8101 -7655.189 41587.925 1364 0 -8385.4181 0 -8385.4181 -2352.7839 41297.182 Loop time of 9.93307 on 1 procs for 1000 steps with 2476 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 = -8384.81012866 -8385.4181323 -8385.4181323 Force two-norm initial, final = 205.704 0.00901624 Force max component initial, final = 169.525 0.00897223 Final line search alpha, max atom move = 0.276598 0.0024817 Iterations, force evaluations = 1000 1993 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4324 | 9.4324 | 9.4324 | 0.0 | 94.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089376 | 0.089376 | 0.089376 | 0.0 | 0.90 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4112 | | | 4.14 Nlocal: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14089 ave 14089 max 14089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 212300 ave 212300 max 212300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212300 Ave neighs/atom = 85.7431 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 = 19 38 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) = 8.976 | 8.976 | 8.976 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8385.4181 0 -8385.4181 -2352.7839 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2476 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: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14089 ave 14089 max 14089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 235532 ave 235532 max 235532 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 = 235532 Ave neighs/atom = 95.126 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) = 8.976 | 8.976 | 8.976 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -8385.4181 71.686418 143.31209 4.0197653 -2352.7839 -0.34825634 -7058.0059 0.0025507102 -8385.4181 2.6102187 179.49712 Loop time of 0 on 1 procs for 0 steps with 2476 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: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14089 ave 14089 max 14089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 235532 ave 235532 max 235532 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280312 ave 280312 max 280312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280312 Ave neighs/atom = 113.212 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_085.4188/energy.out -8385.41813230362 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_085.4188/numatoms.out 2476 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_085.4188/mindistance.out 2.61021874928984 write_dump all cfg output/dump_085.4188/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_085.4188/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:13