LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.05000464022 Lattice spacing in x,y,z = 4.05 4.05 4.05 region whole block 0 49.436606884825 -49.44065688946522 49.44065688946522 0 4.05000464022 units box create_box 2 whole Created orthogonal box = (0 -49.4407 0) to (49.4366 49.4407 4.05) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 49.44065688946522 INF INF units box lattice fcc 4.05000464022 orient x 10 -7 0 orient y 7 10 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.64042 5.64042 4.05 create_atoms 1 region upper Created 598 atoms group upper type 1 598 atoms in group upper mass 1 26.981538 displace_atoms upper move 5.492950027080166 0 0.3333333333333333 region lower block INF INF -49.44065688946522 0.0 INF INF units box lattice fcc 4.05000464022 orient x 10 7 0 orient y -7 10 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.64042 5.64042 4.05 create_atoms 2 region lower Created 598 atoms group lower type 2 598 atoms in group lower displace_atoms lower move -5.492950027080166 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Mishin_Farkas_Al__MO_651801486679_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.02500232011 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 12 24 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 24 atoms, new total = 1172 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 12 24 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) = 4.987 | 4.987 | 4.987 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3909.7356 0 -3909.7356 -2172.8494 278 0 -3924.259 0 -3924.259 -8904.3086 Loop time of 1.5432 on 1 procs for 278 steps with 1172 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3909.73555834 -3924.25898115 -3924.25898115 Force two-norm initial, final = 11.7623 1.4726e-06 Force max component initial, final = 2.14513 2.18707e-07 Final line search alpha, max atom move = 1 2.18707e-07 Iterations, force evaluations = 278 546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5103 | 1.5103 | 1.5103 | 0.0 | 97.87 Neigh | 0.006165 | 0.006165 | 0.006165 | 0.0 | 0.40 Comm | 0.014187 | 0.014187 | 0.014187 | 0.0 | 0.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01253 | | | 0.81 Nlocal: 1172 ave 1172 max 1172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7943 ave 7943 max 7943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137848 ave 137848 max 137848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137848 Ave neighs/atom = 117.618 Neighbor list builds = 2 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) = 4.987 | 4.987 | 4.987 Mbytes Step Temp E_pair E_mol TotEng Press Volume 278 0 -3924.259 0 -3924.259 -8904.3086 19797.867 1278 0 -3924.7043 0 -3924.7043 -1910.1428 19619.688 Loop time of 5.94019 on 1 procs for 1000 steps with 1172 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 = -3924.25898115 -3924.7043232 -3924.7043232 Force two-norm initial, final = 138.211 0.00230267 Force max component initial, final = 101.649 0.0014913 Final line search alpha, max atom move = 0.820411 0.00122348 Iterations, force evaluations = 1000 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.683 | 5.683 | 5.683 | 0.0 | 95.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047418 | 0.047418 | 0.047418 | 0.0 | 0.80 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2097 | | | 3.53 Nlocal: 1172 ave 1172 max 1172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7943 ave 7943 max 7943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137818 ave 137818 max 137818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137818 Ave neighs/atom = 117.592 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 12 24 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) = 5.125 | 5.125 | 5.125 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3924.7043 0 -3924.7043 -1910.1428 Loop time of 0 on 1 procs for 0 steps with 1172 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: 1172 ave 1172 max 1172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7943 ave 7943 max 7943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137908 ave 137908 max 137908 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 = 137908 Ave neighs/atom = 117.669 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) = 5.125 | 5.125 | 5.125 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -3924.7043 49.249981 98.881314 4.0287637 -1910.1428 0.12132218 -5730.4482 -0.1014989 -3924.7043 2.5069564 774.92876 Loop time of 0 on 1 procs for 0 steps with 1172 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: 1172 ave 1172 max 1172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7943 ave 7943 max 7943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137908 ave 137908 max 137908 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 163012 ave 163012 max 163012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 163012 Ave neighs/atom = 139.089 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_069.9840/energy.out -3924.70432319592 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_069.9840/numatoms.out 1172 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_069.9840/mindistance.out 2.50695644219862 write_dump all cfg output/dump_069.9840/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_069.9840/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:07