LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.03330186009 Lattice spacing in x,y,z = 4.0333 4.0333 4.0333 region whole block 0 80.05875601378371 -80.0627893156438 80.0627893156438 0 4.03330186009 units box create_box 2 whole Created orthogonal box = (0 -80.0628 0) to (80.0588 80.0628 4.0333) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 80.0627893156438 INF INF units box lattice fcc 4.03330186009 orient x 15 -13 0 orient y 13 15 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.68945 5.68945 4.0333 create_atoms 1 region upper Created 1578 atoms group upper type 1 1578 atoms in group upper mass 1 26.981538 displace_atoms upper move 8.932244958575643 0 0.3333333333333333 region lower block INF INF -80.0627893156438 0.0 INF INF units box lattice fcc 4.03330186009 orient x 15 13 0 orient y -13 15 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.68945 5.68945 4.0333 create_atoms 2 region lower Created 1578 atoms group lower type 2 1578 atoms in group lower displace_atoms lower move -8.932244958575643 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Mendelev_Srolovitz_AlFe__MO_577453891941_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.01665093004 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 = 19 38 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 36 atoms, new total = 3120 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 = 19 38 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) = 10.04 | 10.04 | 10.04 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10471.352 0 -10471.352 -586.16166 330 0 -10494.362 0 -10494.362 -4955.452 Loop time of 6.26143 on 1 procs for 330 steps with 3120 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10471.352143 -10494.3619352 -10494.3619352 Force two-norm initial, final = 22.931 9.65529e-06 Force max component initial, final = 5.68143 1.79578e-06 Final line search alpha, max atom move = 1 1.79578e-06 Iterations, force evaluations = 330 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1708 | 6.1708 | 6.1708 | 0.0 | 98.55 Neigh | 0.008266 | 0.008266 | 0.008266 | 0.0 | 0.13 Comm | 0.045212 | 0.045212 | 0.045212 | 0.0 | 0.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03719 | | | 0.59 Nlocal: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17766 ave 17766 max 17766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 371634 ave 371634 max 371634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 371634 Ave neighs/atom = 119.113 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) = 10.04 | 10.04 | 10.04 Mbytes Step Temp E_pair E_mol TotEng Press Volume 330 0 -10494.362 0 -10494.362 -4955.452 51704.73 1330 0 -10494.62 0 -10494.62 -1659.8129 51487.601 Loop time of 19.7961 on 1 procs for 1000 steps with 3120 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -10494.3619352 -10494.6204019 -10494.6204019 Force two-norm initial, final = 170.406 0.00600457 Force max component initial, final = 128.677 0.00405312 Final line search alpha, max atom move = 0.164569 0.000667019 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.144 | 19.144 | 19.144 | 0.0 | 96.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11814 | 0.11814 | 0.11814 | 0.0 | 0.60 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5337 | | | 2.70 Nlocal: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17781 ave 17781 max 17781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 371653 ave 371653 max 371653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 371653 Ave neighs/atom = 119.12 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 = 19 38 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) = 9.552 | 9.552 | 9.552 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10494.62 0 -10494.62 -1659.8129 Loop time of 0 on 1 procs for 0 steps with 3120 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: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17796 ave 17796 max 17796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 372767 ave 372767 max 372767 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 = 372767 Ave neighs/atom = 119.477 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) = 9.552 | 9.552 | 9.552 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -10494.62 79.92998 160.12558 4.0228352 -1659.8129 -0.12592103 -4979.4066 0.09377172 -10494.62 2.5487816 654.1731 Loop time of 1.19209e-06 on 1 procs for 0 steps with 3120 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 | | 1.192e-06 | | |100.00 Nlocal: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17796 ave 17796 max 17796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 372767 ave 372767 max 372767 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 443864 ave 443864 max 443864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 443864 Ave neighs/atom = 142.264 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_081.8288/energy.out -10494.6204018574 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_081.8288/numatoms.out 3120 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_081.8288/mindistance.out 2.54878164414495 write_dump all cfg output/dump_081.8288/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_081.8288/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:26