LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.04999986291 Lattice spacing in x,y,z = 4.05 4.05 4.05 region whole block 0 83.09904952831529 -83.1030995281782 83.1030995281782 0 4.04999986291 units box create_box 2 whole Created orthogonal box = (0 -83.1031 0) to (83.099 83.1031 4.05) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 83.1030995281782 INF INF units box lattice fcc 4.04999986291 orient x 15 -14 0 orient y 14 15 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.72416 5.72416 4.05 create_atoms 1 region upper Created 1686 atoms group upper type 1 1686 atoms in group upper mass 1 26.981538 displace_atoms upper move 9.233228037907434 0 0.3333333333333333 region lower block INF INF -83.1030995281782 0.0 INF INF units box lattice fcc 4.04999986291 orient x 15 14 0 orient y -14 15 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.72416 5.72416 4.05 create_atoms 2 region lower Created 1686 atoms group lower type 2 1686 atoms in group lower displace_atoms lower move -9.233228037907434 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Mishin_NiAl__MO_101214310689_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.02499993146 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 20 39 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 38 atoms, new total = 3334 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 20 39 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) = 10.47 | 10.47 | 10.47 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11161.122 0 -11161.122 -2358.8561 512 0 -11188.083 0 -11188.083 -5919.1439 Loop time of 16.065 on 1 procs for 512 steps with 3334 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11161.1223677 -11188.0827588 -11188.0827588 Force two-norm initial, final = 10.3748 3.12756e-08 Force max component initial, final = 1.76089 2.47633e-09 Final line search alpha, max atom move = 1 2.47633e-09 Iterations, force evaluations = 512 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.825 | 15.825 | 15.825 | 0.0 | 98.51 Neigh | 0.031762 | 0.031762 | 0.031762 | 0.0 | 0.20 Comm | 0.12384 | 0.12384 | 0.12384 | 0.0 | 0.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.08451 | | | 0.53 Nlocal: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20192 ave 20192 max 20192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 487268 ave 487268 max 487268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 487268 Ave neighs/atom = 146.151 Neighbor list builds = 3 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) = 10.48 | 10.48 | 10.48 Mbytes Step Temp E_pair E_mol TotEng Press Volume 512 0 -11188.083 0 -11188.083 -5919.1439 55936.886 1512 0 -11188.469 0 -11188.469 -2020.4897 55656.814 Loop time of 39.7793 on 1 procs for 1000 steps with 3334 atoms 56.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -11188.0827588 -11188.4694606 -11188.4694606 Force two-norm initial, final = 217.101 0.0101518 Force max component initial, final = 156.12 0.00807964 Final line search alpha, max atom move = 0.202482 0.00163598 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.635 | 38.635 | 38.635 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2165 | 0.2165 | 0.2165 | 0.0 | 0.54 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.9281 | | | 2.33 Nlocal: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18989 ave 18989 max 18989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 488061 ave 488061 max 488061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488061 Ave neighs/atom = 146.389 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 20 39 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) = 9.984 | 9.984 | 9.984 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11188.469 0 -11188.469 -2020.4897 Loop time of 0 on 1 procs for 0 steps with 3334 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: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19029 ave 19029 max 19029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 488720 ave 488720 max 488720 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 = 488720 Ave neighs/atom = 146.587 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) = 9.984 | 9.984 | 9.984 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -11188.469 82.906179 166.2062 4.0390965 -2020.4897 -0.029973674 -6061.2072 -0.23196021 -11188.469 2.5980203 434.65248 Loop time of 0 on 1 procs for 0 steps with 3334 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: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19029 ave 19029 max 19029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 488720 ave 488720 max 488720 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580728 ave 580728 max 580728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580728 Ave neighs/atom = 174.184 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_086.0501/energy.out -11188.4694605637 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_086.0501/numatoms.out 3334 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_086.0501/mindistance.out 2.59802025502007 write_dump all cfg output/dump_086.0501/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_086.0501/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:56