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 65.92922118254029 -65.9332711824032 65.9332711824032 0 4.04999986291 units box create_box 2 whole Created orthogonal box = (0 -65.9333 0) to (65.9292 65.9333 4.05) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 65.9332711824032 INF INF units box lattice fcc 4.04999986291 orient x 12 -11 0 orient y 11 12 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.72216 5.72216 4.05 create_atoms 1 region upper Created 1062 atoms group upper type 1 1062 atoms in group upper mass 1 26.981538 displace_atoms upper move 7.325469268244868 0 0.3333333333333333 region lower block INF INF -65.9332711824032 0.0 INF INF units box lattice fcc 4.04999986291 orient x 12 11 0 orient y -11 12 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.72216 5.72216 4.05 create_atoms 2 region lower Created 1062 atoms group lower type 2 1062 atoms in group lower displace_atoms lower move -7.325469268244868 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 = 16 31 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 32 atoms, new total = 2092 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 = 16 31 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) = 5.983 | 5.983 | 5.983 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6997.3477 0 -6997.3477 -3228.2727 266 0 -7016.868 0 -7016.868 -7617.1934 Loop time of 4.03959 on 1 procs for 266 steps with 2092 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6997.3476775 -7016.86796042 -7016.86796042 Force two-norm initial, final = 8.77288 1.26105e-06 Force max component initial, final = 1.49194 1.23078e-07 Final line search alpha, max atom move = 1 1.23078e-07 Iterations, force evaluations = 266 514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9886 | 3.9886 | 3.9886 | 0.0 | 98.74 Neigh | 0.005893 | 0.005893 | 0.005893 | 0.0 | 0.15 Comm | 0.025311 | 0.025311 | 0.025311 | 0.0 | 0.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01982 | | | 0.49 Nlocal: 2092 ave 2092 max 2092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13122 ave 13122 max 13122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 304627 ave 304627 max 304627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 304627 Ave neighs/atom = 145.615 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) = 5.985 | 5.985 | 5.985 Mbytes Step Temp E_pair E_mol TotEng Press Volume 266 0 -7016.868 0 -7016.868 -7617.1934 35210.125 1266 0 -7017.2745 0 -7017.2745 -2571.4516 34980.441 Loop time of 15.8862 on 1 procs for 1000 steps with 2092 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -7016.86796042 -7017.27454029 -7017.27454056 Force two-norm initial, final = 176.017 0.0613044 Force max component initial, final = 125.021 0.0414631 Final line search alpha, max atom move = 0.0381666 0.00158251 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.364 | 15.364 | 15.364 | 0.0 | 96.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11143 | 0.11143 | 0.11143 | 0.0 | 0.70 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4105 | | | 2.58 Nlocal: 2092 ave 2092 max 2092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13183 ave 13183 max 13183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 305498 ave 305498 max 305498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305498 Ave neighs/atom = 146.032 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 = 16 31 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) = 6.125 | 6.125 | 6.125 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7017.2745 0 -7017.2745 -2571.4516 Loop time of 0 on 1 procs for 0 steps with 2092 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: 2092 ave 2092 max 2092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13420 ave 13420 max 13420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 306174 ave 306174 max 306174 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 = 306174 Ave neighs/atom = 146.355 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) = 6.125 | 6.125 | 6.125 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -7017.2745 65.710675 131.86654 4.0369627 -2571.4516 1.8928014 -7716.8201 0.57253924 -7017.2745 2.6119964 304.42618 Loop time of 0 on 1 procs for 0 steps with 2092 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: 2092 ave 2092 max 2092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13420 ave 13420 max 13420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 306174 ave 306174 max 306174 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 362512 ave 362512 max 362512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362512 Ave neighs/atom = 173.285 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_085.0209/energy.out -7017.27454056204 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_085.0209/numatoms.out 2092 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_085.0209/mindistance.out 2.61199641236927 write_dump all cfg output/dump_085.0209/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_085.0209/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:20