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 64.03619598672991 -64.04024599137013 64.04024599137013 0 4.05000464022 units box create_box 2 whole Created orthogonal box = (0 -64.0402 0) to (64.0362 64.0402 4.05) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 64.04024599137013 INF INF units box lattice fcc 4.05000464022 orient x 13 -9 0 orient y 9 13 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.63519 5.63519 4.05 create_atoms 1 region upper Created 1001 atoms group upper type 1 1001 atoms in group upper mass 1 26.981538 displace_atoms upper move 7.115124735378854 0 0.3333333333333333 region lower block INF INF -64.04024599137013 0.0 INF INF units box lattice fcc 4.05000464022 orient x 13 9 0 orient y -9 13 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.63519 5.63519 4.05 create_atoms 2 region lower Created 1001 atoms group lower type 2 1001 atoms in group lower displace_atoms lower move -7.115124735378854 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 = 16 31 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 21 atoms, new total = 1981 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 = 16 31 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) = 5.567 | 5.567 | 5.567 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6613.2652 0 -6613.2652 -340.53229 245 0 -6640.4955 0 -6640.4955 -4555.1652 Loop time of 2.53287 on 1 procs for 245 steps with 1981 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6613.26522626 -6640.49551944 -6640.49551944 Force two-norm initial, final = 20.3428 3.73229e-05 Force max component initial, final = 3.80845 9.60061e-06 Final line search alpha, max atom move = 1 9.60061e-06 Iterations, force evaluations = 245 481 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4923 | 2.4923 | 2.4923 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02231 | 0.02231 | 0.02231 | 0.0 | 0.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0183 | | | 0.72 Nlocal: 1981 ave 1981 max 1981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12039 ave 12039 max 12039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 231705 ave 231705 max 231705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 231705 Ave neighs/atom = 116.964 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) = 5.567 | 5.567 | 5.567 Mbytes Step Temp E_pair E_mol TotEng Press Volume 245 0 -6640.4955 0 -6640.4955 -4555.1652 33217.277 1245 0 -6640.7276 0 -6640.7276 -620.51601 33050.254 Loop time of 11.3577 on 1 procs for 1000 steps with 1981 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 = -6640.49551944 -6640.72755828 -6640.72755833 Force two-norm initial, final = 130.088 0.0177695 Force max component initial, final = 92.6083 0.0132114 Final line search alpha, max atom move = 0.0269871 0.000356536 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.878 | 10.878 | 10.878 | 0.0 | 95.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083716 | 0.083716 | 0.083716 | 0.0 | 0.74 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3963 | | | 3.49 Nlocal: 1981 ave 1981 max 1981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12069 ave 12069 max 12069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 232617 ave 232617 max 232617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 232617 Ave neighs/atom = 117.424 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 = 16 31 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) = 5.705 | 5.705 | 5.705 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6640.7276 0 -6640.7276 -620.51601 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1981 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: 1981 ave 1981 max 1981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12084 ave 12084 max 12084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 232660 ave 232660 max 232660 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 = 232660 Ave neighs/atom = 117.446 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) = 5.705 | 5.705 | 5.705 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -6640.7276 63.883188 128.08049 4.0392919 -620.51601 0.63891622 -1862.1879 0.00094169657 -6640.7276 2.4806761 896.01051 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1981 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: 1981 ave 1981 max 1981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12084 ave 12084 max 12084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 232660 ave 232660 max 232660 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276292 ave 276292 max 276292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276292 Ave neighs/atom = 139.471 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_069.3903/energy.out -6640.72755833108 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_069.3903/numatoms.out 1981 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_069.3903/mindistance.out 2.48067606310283 write_dump all cfg output/dump_069.3903/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_069.3903/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:14