LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.03103610873 Lattice spacing in x,y,z = 4.03104 4.03104 4.03104 region whole block 0 59.92565991530344 -59.92969095141217 59.92969095141217 0 4.0310361087299995 units box create_box 2 whole Created orthogonal box = (0 -59.9297 0) to (59.9257 59.9297 4.03104) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 59.92969095141217 INF INF units box lattice fcc 4.03103610873 orient x 11 -10 0 orient y 10 11 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.69429 5.69429 4.03104 create_atoms 1 region upper Created 885 atoms group upper type 1 885 atoms in group upper mass 1 26.981538 displace_atoms upper move 6.689730936293327 0 0.3333333333333333 region lower block INF INF -59.92969095141217 0.0 INF INF units box lattice fcc 4.03103610873 orient x 11 10 0 orient y -10 11 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.69429 5.69429 4.03104 create_atoms 2 region lower Created 885 atoms group lower type 2 885 atoms in group lower displace_atoms lower move -6.689730936293327 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Landa_Wynblatt_AlPb__MO_699137396381_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.01551805436 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 16 32 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 26 atoms, new total = 1744 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 16 32 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) = 5.111 | 5.111 | 5.111 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5822.6584 0 -5822.6584 -110.44171 263 0 -5847.6967 0 -5847.6967 -7923.6714 Loop time of 3.4165 on 1 procs for 263 steps with 1744 atoms 60.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5822.65843609 -5847.69667244 -5847.69667244 Force two-norm initial, final = 22.4877 3.37937e-05 Force max component initial, final = 4.03967 1.29888e-05 Final line search alpha, max atom move = 1 1.29888e-05 Iterations, force evaluations = 263 513 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3364 | 3.3364 | 3.3364 | 0.0 | 97.66 Neigh | 0.011842 | 0.011842 | 0.011842 | 0.0 | 0.35 Comm | 0.038092 | 0.038092 | 0.038092 | 0.0 | 1.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03018 | | | 0.88 Nlocal: 1744 ave 1744 max 1744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10621 ave 10621 max 10621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 193448 ave 193448 max 193448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 193448 Ave neighs/atom = 110.922 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) = 5.112 | 5.112 | 5.112 Mbytes Step Temp E_pair E_mol TotEng Press Volume 263 0 -5847.6967 0 -5847.6967 -7923.6714 28953.532 1263 0 -5848.14 0 -5848.14 -2337.4129 28733.009 Loop time of 11.2986 on 1 procs for 1000 steps with 1744 atoms 68.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -5847.69667244 -5848.1399626 -5848.13996262 Force two-norm initial, final = 163.188 0.0177348 Force max component initial, final = 122.561 0.0133104 Final line search alpha, max atom move = 0.893847 0.0118975 Iterations, force evaluations = 1000 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.717 | 10.717 | 10.717 | 0.0 | 94.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12129 | 0.12129 | 0.12129 | 0.0 | 1.07 Output | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4603 | | | 4.07 Nlocal: 1744 ave 1744 max 1744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10611 ave 10611 max 10611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 194293 ave 194293 max 194293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 194293 Ave neighs/atom = 111.407 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 16 32 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) = 5.25 | 5.25 | 5.25 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5848.14 0 -5848.14 -2337.4129 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1744 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: 1744 ave 1744 max 1744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10611 ave 10611 max 10611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 194756 ave 194756 max 194756 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 = 194756 Ave neighs/atom = 111.672 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) = 5.25 | 5.25 | 5.25 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -5848.14 59.676082 119.85938 4.0170642 -2337.4129 0.73910727 -7013.6287 0.65083221 -5848.14 2.5258259 528.32119 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1744 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: 1744 ave 1744 max 1744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10611 ave 10611 max 10611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 194756 ave 194756 max 194756 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229610 ave 229610 max 229610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229610 Ave neighs/atom = 131.657 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_084.5474/energy.out -5848.13996262277 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_084.5474/numatoms.out 1744 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_084.5474/mindistance.out 2.52582586836795 write_dump all cfg output/dump_084.5474/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_084.5474/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:14