LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.04525975883 Lattice spacing in x,y,z = 4.04526 4.04526 4.04526 region whole block 0 63.9611728246312 -63.96521808439003 63.96521808439003 0 4.045259758830001 units box create_box 2 whole Created orthogonal box = (0 -63.9652 0) to (63.9612 63.9652 4.04526) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 63.96521808439003 INF INF units box lattice fcc 4.04525975883 orient x 13 -9 0 orient y 9 13 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.62858 5.62858 4.04526 create_atoms 1 region upper Created 1002 atoms group upper type 1 1002 atoms in group upper mass 1 26.981538 displace_atoms upper move 7.115124735378854 0 0.3333333333333333 region lower block INF INF -63.96521808439003 0.0 INF INF units box lattice fcc 4.04525975883 orient x 13 9 0 orient y -9 13 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.62858 5.62858 4.04526 create_atoms 2 region lower Created 1002 atoms group lower type 2 1002 atoms in group lower displace_atoms lower move -7.115124735378854 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Mendelev_Kramer_Al__MO_106969701023_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.02262987942 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, 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 24 atoms, new total = 1980 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, 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) = 5.572 | 5.572 | 5.572 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6716.1072 0 -6716.1072 187.58707 254 0 -6737.045 0 -6737.045 -3705.6151 Loop time of 4.61303 on 1 procs for 254 steps with 1980 atoms 71.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6716.10717519 -6737.0449964 -6737.0449964 Force two-norm initial, final = 24.0934 1.85767e-06 Force max component initial, final = 5.88238 2.64288e-07 Final line search alpha, max atom move = 1 2.64288e-07 Iterations, force evaluations = 254 499 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.565 | 4.565 | 4.565 | 0.0 | 98.96 Neigh | 0.005199 | 0.005199 | 0.005199 | 0.0 | 0.11 Comm | 0.023969 | 0.023969 | 0.023969 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01885 | | | 0.41 Nlocal: 1980 ave 1980 max 1980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12185 ave 12185 max 12185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 235199 ave 235199 max 235199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 235199 Ave neighs/atom = 118.787 Neighbor list builds = 1 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) = 5.572 | 5.572 | 5.572 Mbytes Step Temp E_pair E_mol TotEng Press Volume 254 0 -6737.045 0 -6737.045 -3705.6151 33100.665 1053 0 -6737.2141 0 -6737.2141 -582.59469 32970.455 Loop time of 14.7408 on 1 procs for 799 steps with 1980 atoms 71.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6737.0449964 -6737.21406611 -6737.21406611 Force two-norm initial, final = 104.347 0.00471755 Force max component initial, final = 88.3301 0.00383093 Final line search alpha, max atom move = 0.645426 0.00247258 Iterations, force evaluations = 799 1595 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.275 | 14.275 | 14.275 | 0.0 | 96.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095753 | 0.095753 | 0.095753 | 0.0 | 0.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3701 | | | 2.51 Nlocal: 1980 ave 1980 max 1980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12165 ave 12165 max 12165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 234651 ave 234651 max 234651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 234651 Ave neighs/atom = 118.511 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, 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) = 5.71 | 5.71 | 5.71 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6737.2141 0 -6737.2141 -582.59469 Loop time of 0 on 1 procs for 0 steps with 1980 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: 1980 ave 1980 max 1980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12165 ave 12165 max 12165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 234879 ave 234879 max 234879 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 = 234879 Ave neighs/atom = 118.626 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) = 5.71 | 5.71 | 5.71 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -6737.2141 63.934196 127.93044 4.0310469 -582.59469 0.18608285 -1748.001 0.030850061 -6737.2141 2.4226522 847.84252 Loop time of 0 on 1 procs for 0 steps with 1980 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: 1980 ave 1980 max 1980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12165 ave 12165 max 12165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 234879 ave 234879 max 234879 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278860 ave 278860 max 278860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278860 Ave neighs/atom = 140.838 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_069.3903/energy.out -6737.2140661107 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_069.3903/numatoms.out 1980 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_069.3903/mindistance.out 2.42265215979717 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: 0:00:19