LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.04999941587 Lattice spacing in x,y,z = 4.05 4.05 4.05 region whole block 0 54.48716953198313 -54.491219531399 54.491219531399 0 4.049999415870001 units box create_box 2 whole Created orthogonal box = (0 -54.4912 0) to (54.4872 54.4912 4.05) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 54.491219531399 INF INF units box lattice fcc 4.04999941587 orient x 10 -9 0 orient y 9 10 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.71965 5.71965 4.05 create_atoms 1 region upper Created 726 atoms group upper type 1 726 atoms in group upper mass 1 26.981538 displace_atoms upper move 6.054130821183169 0 0.3333333333333333 region lower block INF INF -54.491219531399 0.0 INF INF units box lattice fcc 4.04999941587 orient x 10 9 0 orient y -9 10 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.71965 5.71965 4.05 create_atoms 2 region lower Created 726 atoms group lower type 2 726 atoms in group lower displace_atoms lower move -6.054130821183169 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Zope_Mishin_TiAl__MO_117656786760_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.02499970794 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 13 25 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 28 atoms, new total = 1424 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 13 25 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) = 5.433 | 5.433 | 5.433 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4758.191 0 -4758.191 -4189.3294 321 0 -4773.1951 0 -4773.1951 -9182.7389 Loop time of 2.49946 on 1 procs for 321 steps with 1424 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4758.19099463 -4773.19508814 -4773.19508814 Force two-norm initial, final = 7.40219 3.55986e-07 Force max component initial, final = 1.45429 2.15564e-08 Final line search alpha, max atom move = 1 2.15564e-08 Iterations, force evaluations = 321 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4583 | 2.4583 | 2.4583 | 0.0 | 98.35 Neigh | 0.0083067 | 0.0083067 | 0.0083067 | 0.0 | 0.33 Comm | 0.017333 | 0.017333 | 0.017333 | 0.0 | 0.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0155 | | | 0.62 Nlocal: 1424 ave 1424 max 1424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10321 ave 10321 max 10321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207259 ave 207259 max 207259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207259 Ave neighs/atom = 145.547 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) = 5.44 | 5.44 | 5.44 Mbytes Step Temp E_pair E_mol TotEng Press Volume 321 0 -4773.1951 0 -4773.1951 -9182.7389 24049.482 1321 0 -4773.6096 0 -4773.6096 -3036.9122 23857.423 Loop time of 8.19654 on 1 procs for 1000 steps with 1424 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -4773.19508814 -4773.60961334 -4773.609614 Force two-norm initial, final = 146.564 0.0999759 Force max component initial, final = 105.304 0.0549365 Final line search alpha, max atom move = 0.0161437 0.000886877 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9239 | 7.9239 | 7.9239 | 0.0 | 96.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050404 | 0.050404 | 0.050404 | 0.0 | 0.61 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2222 | | | 2.71 Nlocal: 1424 ave 1424 max 1424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9730 ave 9730 max 9730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207453 ave 207453 max 207453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207453 Ave neighs/atom = 145.683 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 13 25 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) = 5.577 | 5.577 | 5.577 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4773.6096 0 -4773.6096 -3036.9122 Loop time of 0 on 1 procs for 0 steps with 1424 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: 1424 ave 1424 max 1424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10294 ave 10294 max 10294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 208189 ave 208189 max 208189 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 = 208189 Ave neighs/atom = 146.2 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) = 5.577 | 5.577 | 5.577 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -4773.6096 54.258287 108.98244 4.0346042 -3036.9122 2.3820973 -9116.7939 3.6753059 -4773.6096 2.6215016 303.95547 Loop time of 0 on 1 procs for 0 steps with 1424 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: 1424 ave 1424 max 1424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10294 ave 10294 max 10294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 208189 ave 208189 max 208189 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245552 ave 245552 max 245552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245552 Ave neighs/atom = 172.438 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_083.9744/energy.out -4773.609613996 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_083.9744/numatoms.out 1424 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_083.9744/mindistance.out 2.62150161858912 write_dump all cfg output/dump_083.9744/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_083.9744/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:10