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 80.3902967329179 -80.39434673755812 80.39434673755812 0 4.05000464022 units box create_box 2 whole Created orthogonal box = (0 -80.3943 0) to (80.3903 80.3943 4.05) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 80.39434673755812 INF INF units box lattice fcc 4.05000464022 orient x 15 -13 0 orient y 13 15 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.71302 5.71302 4.05 create_atoms 1 region upper Created 1577 atoms group upper type 1 1577 atoms in group upper mass 1 26.981538 displace_atoms upper move 8.932244958575643 0 0.3333333333333333 region lower block INF INF -80.39434673755812 0.0 INF INF units box lattice fcc 4.05000464022 orient x 15 13 0 orient y -13 15 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.71302 5.71302 4.05 create_atoms 2 region lower Created 1577 atoms group lower type 2 1577 atoms in group lower displace_atoms lower move -8.932244958575643 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 = 20 39 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 35 atoms, new total = 3119 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 = 20 39 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 -10435.639 0 -10435.639 -1675.5162 261 0 -10460.313 0 -10460.313 -6208.0704 Loop time of 4.35632 on 1 procs for 261 steps with 3119 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10435.63864 -10460.312583 -10460.312583 Force two-norm initial, final = 13.8789 2.67679e-05 Force max component initial, final = 2.4103 3.47838e-06 Final line search alpha, max atom move = 1 3.47838e-06 Iterations, force evaluations = 261 512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2766 | 4.2766 | 4.2766 | 0.0 | 98.17 Neigh | 0.010339 | 0.010339 | 0.010339 | 0.0 | 0.24 Comm | 0.038442 | 0.038442 | 0.038442 | 0.0 | 0.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03094 | | | 0.71 Nlocal: 3119 ave 3119 max 3119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17565 ave 17565 max 17565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 365360 ave 365360 max 365360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365360 Ave neighs/atom = 117.14 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 261 0 -10460.313 0 -10460.313 -6208.0704 52349.756 1261 0 -10460.748 0 -10460.748 -1920.0699 52062.938 Loop time of 15.543 on 1 procs for 1000 steps with 3119 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -10460.312583 -10460.7483492 -10460.7483493 Force two-norm initial, final = 224.129 0.0223429 Force max component initial, final = 160.574 0.0185745 Final line search alpha, max atom move = 0.475202 0.00882662 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.921 | 14.921 | 14.921 | 0.0 | 96.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11488 | 0.11488 | 0.11488 | 0.0 | 0.74 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5069 | | | 3.26 Nlocal: 3119 ave 3119 max 3119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17621 ave 17621 max 17621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 365698 ave 365698 max 365698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365698 Ave neighs/atom = 117.248 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 = 20 39 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) = 9.549 | 9.549 | 9.549 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10460.748 0 -10460.748 -1920.0699 Loop time of 0 on 1 procs for 0 steps with 3119 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: 3119 ave 3119 max 3119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17626 ave 17626 max 17626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 365868 ave 365868 max 365868 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 = 365868 Ave neighs/atom = 117.303 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) = 9.549 | 9.549 | 9.549 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -10460.748 80.169044 160.78869 4.0389312 -1920.0699 0.57003497 -5760.7456 -0.033989043 -10460.748 2.5219536 640.15182 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3119 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: 3119 ave 3119 max 3119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17626 ave 17626 max 17626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 365868 ave 365868 max 365868 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435754 ave 435754 max 435754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435754 Ave neighs/atom = 139.71 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_081.8288/energy.out -10460.7483492803 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_081.8288/numatoms.out 3119 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_081.8288/mindistance.out 2.52195359862948 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: 0:00:20