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 57.98716694280043 -57.9912169422163 57.9912169422163 0 4.049999415870001 units box create_box 2 whole Created orthogonal box = (0 -57.9912 0) to (57.9872 57.9912 4.05) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 57.9912169422163 INF INF units box lattice fcc 4.04999941587 orient x 13 -6 0 orient y 6 13 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.37442 5.37442 4.05 create_atoms 1 region upper Created 822 atoms group upper type 1 822 atoms in group upper mass 1 26.981538 displace_atoms upper move 6.443019478474359 0 0.3333333333333333 region lower block INF INF -57.9912169422163 0.0 INF INF units box lattice fcc 4.04999941587 orient x 13 6 0 orient y -6 13 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.37442 5.37442 4.05 create_atoms 2 region lower Created 822 atoms group lower type 2 822 atoms in group lower displace_atoms lower move -6.443019478474359 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 = 14 27 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 = 1620 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 = 14 27 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) = 5.494 | 5.494 | 5.494 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5415.9348 0 -5415.9348 -2249.6699 239 0 -5427.0558 0 -5427.0558 -4491.6085 Loop time of 2.17573 on 1 procs for 239 steps with 1620 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5415.93478905 -5427.05581808 -5427.05581808 Force two-norm initial, final = 9.85114 1.75624e-05 Force max component initial, final = 1.72288 1.0842e-06 Final line search alpha, max atom move = 1 1.0842e-06 Iterations, force evaluations = 239 469 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1492 | 2.1492 | 2.1492 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013669 | 0.013669 | 0.013669 | 0.0 | 0.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01284 | | | 0.59 Nlocal: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10430 ave 10430 max 10430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 237471 ave 237471 max 237471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 237471 Ave neighs/atom = 146.587 Neighbor list builds = 0 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) = 5.494 | 5.494 | 5.494 Mbytes Step Temp E_pair E_mol TotEng Press Volume 239 0 -5427.0558 0 -5427.0558 -4491.6085 27238.242 1239 0 -5427.2693 0 -5427.2693 -520.80393 27094.905 Loop time of 9.3477 on 1 procs for 1000 steps with 1620 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 = -5427.05581808 -5427.26934531 -5427.26934533 Force two-norm initial, final = 109.76 0.0195572 Force max component initial, final = 85.1459 0.0194469 Final line search alpha, max atom move = 0.921599 0.0179222 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0505 | 9.0505 | 9.0505 | 0.0 | 96.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053411 | 0.053411 | 0.053411 | 0.0 | 0.57 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2437 | | | 2.61 Nlocal: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10460 ave 10460 max 10460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 237526 ave 237526 max 237526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 237526 Ave neighs/atom = 146.621 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 = 14 27 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) = 5.632 | 5.632 | 5.632 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5427.2693 0 -5427.2693 -520.80393 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1620 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: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10470 ave 10470 max 10470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 237728 ave 237728 max 237728 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 = 237728 Ave neighs/atom = 146.746 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) = 5.632 | 5.632 | 5.632 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -5427.2693 57.889725 115.98243 4.0354683 -520.80393 1.1480006 -1563.4706 -0.08917419 -5427.2693 2.5191067 1231.1534 Loop time of 0 on 1 procs for 0 steps with 1620 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: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10470 ave 10470 max 10470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 237728 ave 237728 max 237728 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281044 ave 281044 max 281044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281044 Ave neighs/atom = 173.484 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_049.5503/energy.out -5427.26934533347 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_049.5503/numatoms.out 1620 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_049.5503/mindistance.out 2.51910666833247 write_dump all cfg output/dump_049.5503/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_049.5503/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:11