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 20.651026051560514 -41.3061021025369 41.3061021025369 0 4.049999415870001 units box create_box 2 whole Created orthogonal box = (0 -41.3061 0) to (20.651 41.3061 4.05) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 41.3061021025369 INF INF units box lattice fcc 4.04999941587 orient x 5 -1 0 orient y 1 5 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.76562 4.76562 4.05 create_atoms 1 region upper Created 210 atoms group upper type 1 210 atoms in group upper mass 1 26.981538 displace_atoms upper move 2.294558781116753 0 0.3333333333333333 region lower block INF INF -41.3061021025369 0.0 INF INF units box lattice fcc 4.04999941587 orient x 5 1 0 orient y -1 5 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.76562 4.76562 4.05 create_atoms 2 region lower Created 210 atoms group lower type 2 210 atoms in group lower displace_atoms lower move -2.294558781116753 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 = 5 19 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 10 atoms, new total = 410 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 = 5 19 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) = 4.415 | 4.415 | 4.415 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1368.9098 0 -1368.9098 -1731.4507 236 0 -1372.0714 0 -1372.0714 -4107.8091 Loop time of 0.732214 on 1 procs for 236 steps with 410 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 = -1368.90977334 -1372.07142076 -1372.07142076 Force two-norm initial, final = 5.85815 1.24453e-06 Force max component initial, final = 1.8014 1.71221e-07 Final line search alpha, max atom move = 1 1.71221e-07 Iterations, force evaluations = 236 470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72084 | 0.72084 | 0.72084 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0068259 | 0.0068259 | 0.0068259 | 0.0 | 0.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004551 | | | 0.62 Nlocal: 410 ave 410 max 410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4130 ave 4130 max 4130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 61430 ave 61430 max 61430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61430 Ave neighs/atom = 149.829 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) = 4.417 | 4.417 | 4.417 Mbytes Step Temp E_pair E_mol TotEng Press Volume 236 0 -1372.0714 0 -1372.0714 -4107.8091 6909.4075 1236 0 -1372.1128 0 -1372.1128 -478.16612 6877.0557 Loop time of 3.17236 on 1 procs for 1000 steps with 410 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -1372.07142076 -1372.11276345 -1372.11276349 Force two-norm initial, final = 24.9017 0.0114311 Force max component initial, final = 17.7549 0.0054401 Final line search alpha, max atom move = 0.0997921 0.000542879 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0226 | 3.0226 | 3.0226 | 0.0 | 95.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029346 | 0.029346 | 0.029346 | 0.0 | 0.93 Output | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1204 | | | 3.80 Nlocal: 410 ave 410 max 410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4444 ave 4444 max 4444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 61396 ave 61396 max 61396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61396 Ave neighs/atom = 149.746 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 = 5 19 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) = 4.556 | 4.556 | 4.556 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1372.1128 0 -1372.1128 -478.16612 Loop time of 0 on 1 procs for 0 steps with 410 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: 410 ave 410 max 410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4462 ave 4462 max 4462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 61462 ave 61462 max 61462 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 = 61462 Ave neighs/atom = 149.907 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) = 4.556 | 4.556 | 4.556 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -1372.1128 20.602314 82.612204 4.0405671 -478.16612 -1.1684789 -1432.0654 -1.2644502 -1372.1128 2.5449391 345.17735 Loop time of 0 on 1 procs for 0 steps with 410 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: 410 ave 410 max 410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4462 ave 4462 max 4462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 61462 ave 61462 max 61462 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 70864 ave 70864 max 70864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70864 Ave neighs/atom = 172.839 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_022.6199/energy.out -1372.11276348911 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_022.6199/numatoms.out 410 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_022.6199/mindistance.out 2.54493906884431 write_dump all cfg output/dump_022.6199/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_022.6199/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:03