LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.04999998212 Lattice spacing in x,y,z = 4.05 4.05 4.05 region whole block 0 83.0990519743 -83.10310197428211 83.10310197428211 0 4.04999998212 units box create_box 2 whole Created orthogonal box = (0 -83.1031 0) to (83.0991 83.1031 4.05) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 83.10310197428211 INF INF units box lattice fcc 4.04999998212 orient x 15 -14 0 orient y 14 15 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.72416 5.72416 4.05 create_atoms 1 region upper Created 1686 atoms group upper type 1 1686 atoms in group upper mass 1 26.981538 displace_atoms upper move 9.233228037907434 0 0.3333333333333333 region lower block INF INF -83.10310197428211 0.0 INF INF units box lattice fcc 4.04999998212 orient x 15 14 0 orient y -14 15 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.72416 5.72416 4.05 create_atoms 2 region lower Created 1686 atoms group lower type 2 1686 atoms in group lower displace_atoms lower move -9.233228037907434 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_PurjaPun_Mishin_NiAl__MO_751354403791_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.02499999106 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 21 41 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 38 atoms, new total = 3334 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 21 41 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) = 10.08 | 10.08 | 10.08 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11154.309 0 -11154.309 -1580.0054 268 0 -11186.278 0 -11186.278 -6659.7704 Loop time of 3.6713 on 1 procs for 268 steps with 3334 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 = -11154.3087167 -11186.2783757 -11186.2783757 Force two-norm initial, final = 14.791 2.21572e-05 Force max component initial, final = 2.65938 3.0254e-06 Final line search alpha, max atom move = 1 3.0254e-06 Iterations, force evaluations = 268 521 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.601 | 3.601 | 3.601 | 0.0 | 98.08 Neigh | 0.0084341 | 0.0084341 | 0.0084341 | 0.0 | 0.23 Comm | 0.031396 | 0.031396 | 0.031396 | 0.0 | 0.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03048 | | | 0.83 Nlocal: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18699 ave 18699 max 18699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 390805 ave 390805 max 390805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390805 Ave neighs/atom = 117.218 Neighbor list builds = 1 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) = 10.08 | 10.08 | 10.08 Mbytes Step Temp E_pair E_mol TotEng Press Volume 268 0 -11186.278 0 -11186.278 -6659.7704 55936.891 1268 0 -11186.754 0 -11186.754 -2333.6381 55629.065 Loop time of 14.6242 on 1 procs for 1000 steps with 3334 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 = -11186.2783757 -11186.7539739 -11186.753974 Force two-norm initial, final = 241.743 0.0122733 Force max component initial, final = 178.362 0.0114962 Final line search alpha, max atom move = 0.0696379 0.000800572 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.066 | 14.066 | 14.066 | 0.0 | 96.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10366 | 0.10366 | 0.10366 | 0.0 | 0.71 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4548 | | | 3.11 Nlocal: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18714 ave 18714 max 18714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 391262 ave 391262 max 391262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 391262 Ave neighs/atom = 117.355 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 21 41 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) = 9.595 | 9.595 | 9.595 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11186.754 0 -11186.754 -2333.6381 Loop time of 0 on 1 procs for 0 steps with 3334 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: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18733 ave 18733 max 18733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 391395 ave 391395 max 391395 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 = 391395 Ave neighs/atom = 117.395 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) = 9.595 | 9.595 | 9.595 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -11186.754 82.913394 166.2062 4.0367312 -2333.6381 -0.015536662 -7001.2287 0.33001838 -11186.754 2.6233224 369.21551 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3334 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: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18733 ave 18733 max 18733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 391395 ave 391395 max 391395 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466312 ave 466312 max 466312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466312 Ave neighs/atom = 139.866 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_086.0501/energy.out -11186.7539739508 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_086.0501/numatoms.out 3334 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_086.0501/mindistance.out 2.62332242440644 write_dump all cfg output/dump_086.0501/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_086.0501/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:18