LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.04999986291 Lattice spacing in x,y,z = 4.05 4.05 4.05 region whole block 0 62.87290539164399 -62.8769553915069 62.8769553915069 0 4.04999986291 units box create_box 2 whole Created orthogonal box = (0 -62.877 0) to (62.8729 62.877 4.05) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 62.8769553915069 INF INF units box lattice fcc 4.04999986291 orient x 15 -4 0 orient y 4 15 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.95679 4.95679 4.05 create_atoms 1 region upper Created 966 atoms group upper type 1 966 atoms in group upper mass 1 26.981538 displace_atoms upper move 6.985878613317011 0 0.3333333333333333 region lower block INF INF -62.8769553915069 0.0 INF INF units box lattice fcc 4.04999986291 orient x 15 4 0 orient y -4 15 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.95679 4.95679 4.05 create_atoms 2 region lower Created 966 atoms group lower type 2 966 atoms in group lower displace_atoms lower move -6.985878613317011 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Mishin_NiAl__MO_101214310689_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.02499993146 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 = 15 29 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 = 1904 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 = 15 29 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) = 5.558 | 5.558 | 5.558 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6369.5038 0 -6369.5038 -2663.9018 311 0 -6380.6763 0 -6380.6763 -5220.803 Loop time of 3.93064 on 1 procs for 311 steps with 1904 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6369.5037994 -6380.67629823 -6380.67629823 Force two-norm initial, final = 9.02596 2.79978e-05 Force max component initial, final = 1.62471 2.33656e-06 Final line search alpha, max atom move = 1 2.33656e-06 Iterations, force evaluations = 311 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8682 | 3.8682 | 3.8682 | 0.0 | 98.41 Neigh | 0.012535 | 0.012535 | 0.012535 | 0.0 | 0.32 Comm | 0.027273 | 0.027273 | 0.027273 | 0.0 | 0.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02261 | | | 0.58 Nlocal: 1904 ave 1904 max 1904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11936 ave 11936 max 11936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 279466 ave 279466 max 279466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279466 Ave neighs/atom = 146.778 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) = 5.558 | 5.558 | 5.558 Mbytes Step Temp E_pair E_mol TotEng Press Volume 311 0 -6380.6763 0 -6380.6763 -5220.803 32021.38 1311 0 -6380.9489 0 -6380.9489 -902.52348 31844.619 Loop time of 12.7406 on 1 procs for 1000 steps with 1904 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -6380.67629823 -6380.94893267 -6380.94893267 Force two-norm initial, final = 137.558 0.000620504 Force max component initial, final = 102.702 0.00034702 Final line search alpha, max atom move = 0.864978 0.000300164 Iterations, force evaluations = 1000 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.326 | 12.326 | 12.326 | 0.0 | 96.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075602 | 0.075602 | 0.075602 | 0.0 | 0.59 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3394 | | | 2.66 Nlocal: 1904 ave 1904 max 1904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11916 ave 11916 max 11916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 279458 ave 279458 max 279458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279458 Ave neighs/atom = 146.774 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 = 15 29 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) = 5.696 | 5.696 | 5.696 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6380.9489 0 -6380.9489 -902.52348 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1904 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: 1904 ave 1904 max 1904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11916 ave 11916 max 11916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 279572 ave 279572 max 279572 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 = 279572 Ave neighs/atom = 146.834 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) = 5.696 | 5.696 | 5.696 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -6380.9489 62.733481 125.75391 4.0365949 -902.52348 0.0051484548 -2707.593 0.017401581 -6380.9489 2.4319468 1172.4395 Loop time of 0 on 1 procs for 0 steps with 1904 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: 1904 ave 1904 max 1904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11916 ave 11916 max 11916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 279572 ave 279572 max 279572 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331040 ave 331040 max 331040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331040 Ave neighs/atom = 173.866 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_029.8628/energy.out -6380.94893266853 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_029.8628/numatoms.out 1904 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_029.8628/mindistance.out 2.43194683687256 write_dump all cfg output/dump_029.8628/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_029.8628/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:16