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 80.39019303253137 -80.39424303194724 80.39424303194724 0 4.049999415870001 units box create_box 2 whole Created orthogonal box = (0 -80.3942 0) to (80.3902 80.3942 4.05) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 80.39424303194724 INF INF units box lattice fcc 4.04999941587 orient x 15 -13 0 orient y 13 15 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.71301 5.71301 4.05 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 -80.39424303194724 0.0 INF INF units box lattice fcc 4.04999941587 orient x 15 13 0 orient y -13 15 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.71301 5.71301 4.05 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_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 = 19 37 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 19 37 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) = 10.42 | 10.42 | 10.42 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10445.729 0 -10445.729 -2275.3764 440 0 -10470.975 0 -10470.975 -6293.5129 Loop time of 7.28519 on 1 procs for 440 steps with 3120 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10445.7286889 -10470.9751818 -10470.9751818 Force two-norm initial, final = 10.1544 9.49232e-08 Force max component initial, final = 1.8517 4.71862e-09 Final line search alpha, max atom move = 1 4.71862e-09 Iterations, force evaluations = 440 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1534 | 7.1534 | 7.1534 | 0.0 | 98.19 Neigh | 0.043282 | 0.043282 | 0.043282 | 0.0 | 0.59 Comm | 0.040522 | 0.040522 | 0.040522 | 0.0 | 0.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04796 | | | 0.66 Nlocal: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17912 ave 17912 max 17912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 456581 ave 456581 max 456581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 456581 Ave neighs/atom = 146.34 Neighbor list builds = 5 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) = 10.42 | 10.42 | 10.42 Mbytes Step Temp E_pair E_mol TotEng Press Volume 440 0 -10470.975 0 -10470.975 -6293.5129 52349.553 1440 0 -10471.461 0 -10471.461 -1794.6779 52048.202 Loop time of 17.5412 on 1 procs for 1000 steps with 3120 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 = -10470.9751818 -10471.4611474 -10471.4611474 Force two-norm initial, final = 235.052 0.00836646 Force max component initial, final = 175.285 0.00354767 Final line search alpha, max atom move = 0.12747 0.000452223 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.029 | 17.029 | 17.029 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092102 | 0.092102 | 0.092102 | 0.0 | 0.53 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4197 | | | 2.39 Nlocal: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17925 ave 17925 max 17925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 456672 ave 456672 max 456672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 456672 Ave neighs/atom = 146.369 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 = 19 37 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) = 9.937 | 9.937 | 9.937 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10471.461 0 -10471.461 -1794.6779 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: 17925 ave 17925 max 17925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 457342 ave 457342 max 457342 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 = 457342 Ave neighs/atom = 146.584 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) = 9.937 | 9.937 | 9.937 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -10471.461 80.205593 160.78849 4.0359533 -1794.6779 0.10895565 -5384.2426 0.09997692 -10471.461 2.5747716 384.58847 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: 17925 ave 17925 max 17925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 457342 ave 457342 max 457342 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 543192 ave 543192 max 543192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 543192 Ave neighs/atom = 174.1 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_081.8288/energy.out -10471.4611474344 variable num_atoms equal "count(all)" print "${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 2.57477159130706 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: 0:00:24