LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.04969653487 Lattice spacing in x,y,z = 4.0497 4.0497 4.0497 region whole block 0 9.055396740214668 -45.28103339760821 45.28103339760821 0 4.04969653487 units box create_box 2 whole Created orthogonal box = (0 -45.281 0) to (9.0554 45.281 4.0497) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 45.28103339760821 INF INF units box lattice fcc 4.04969653487 orient x 2 -1 0 orient y 1 2 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.43324 5.43324 4.0497 create_atoms 1 region upper Created 102 atoms group upper type 1 102 atoms in group upper mass 1 26.981538 displace_atoms upper move 1.0062305898749053 0 0.3333333333333333 region lower block INF INF -45.28103339760821 0.0 INF INF units box lattice fcc 4.04969653487 orient x 2 1 0 orient y -1 2 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.43324 5.43324 4.0497 create_atoms 2 region lower Created 102 atoms group lower type 2 102 atoms in group lower displace_atoms lower move -1.0062305898749053 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Vailhe_Farkas_CoAl__MO_284963179498_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.02484826743 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 = 7.60004 ghost atom cutoff = 7.60004 binsize = 3.80002, bins = 3 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 8 atoms, new total = 196 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 = 7.60004 ghost atom cutoff = 7.60004 binsize = 3.80002, bins = 3 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) = 4.354 | 4.354 | 4.354 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -655.10043 0 -655.10043 -1549.288 234 0 -658.40029 0 -658.40029 -8635.3318 Loop time of 0.206326 on 1 procs for 234 steps with 196 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -655.100433205 -658.400285456 -658.400285456 Force two-norm initial, final = 12.3729 5.08346e-06 Force max component initial, final = 5.00255 6.94659e-07 Final line search alpha, max atom move = 1 6.94659e-07 Iterations, force evaluations = 234 465 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20023 | 0.20023 | 0.20023 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0041614 | 0.0041614 | 0.0041614 | 0.0 | 2.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001938 | | | 0.94 Nlocal: 196 ave 196 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2884 ave 2884 max 2884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22841 ave 22841 max 22841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22841 Ave neighs/atom = 116.536 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) = 4.354 | 4.354 | 4.354 Mbytes Step Temp E_pair E_mol TotEng Press Volume 234 0 -658.40029 0 -658.40029 -8635.3318 3321.0567 1234 0 -658.47603 0 -658.47603 -1565.9869 3291.5277 Loop time of 0.904997 on 1 procs for 1000 steps with 196 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -658.400285456 -658.476025236 -658.476025236 Force two-norm initial, final = 22.9246 0.000344984 Force max component initial, final = 16.228 0.00020627 Final line search alpha, max atom move = 1 0.00020627 Iterations, force evaluations = 1000 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82494 | 0.82494 | 0.82494 | 0.0 | 91.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017065 | 0.017065 | 0.017065 | 0.0 | 1.89 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.06298 | | | 6.96 Nlocal: 196 ave 196 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2769 ave 2769 max 2769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19335 ave 19335 max 19335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19335 Ave neighs/atom = 98.648 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 = 7.60004 ghost atom cutoff = 7.60004 binsize = 3.80002, bins = 3 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) = 4.491 | 4.491 | 4.491 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -658.47603 0 -658.47603 -1565.9869 Loop time of 0 on 1 procs for 0 steps with 196 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: 196 ave 196 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2860 ave 2860 max 2860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20658 ave 20658 max 20658 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 = 20658 Ave neighs/atom = 105.398 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) = 4.491 | 4.491 | 4.491 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -658.47603 9.0185876 90.562067 4.0300706 -1565.9869 -0.066378398 -4697.7945 -0.099917039 -658.47603 2.6674723 162.06203 Loop time of 0 on 1 procs for 0 steps with 196 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: 196 ave 196 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2860 ave 2860 max 2860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20658 ave 20658 max 20658 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 23048 ave 23048 max 23048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23048 Ave neighs/atom = 117.592 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_053.1301/energy.out -658.476025236467 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_053.1301/numatoms.out 196 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_053.1301/mindistance.out 2.66747226720349 write_dump all cfg output/dump_053.1301/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_053.1301/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:01