LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.05000007153 Lattice spacing in x,y,z = 4.05 4.05 4.05 region whole block 0 52.65000092988999 -52.65405092996152 52.65405092996152 0 4.0500000715299995 units box create_box 2 whole Created orthogonal box = (0 -52.6541 0) to (52.65 52.6541 4.05) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 52.65405092996152 INF INF units box lattice fcc 4.05000007153 orient x 12 -5 0 orient y 5 12 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.29615 5.29615 4.05 create_atoms 1 region upper Created 678 atoms group upper type 1 678 atoms in group upper mass 1 26.981538 displace_atoms upper move 5.85 0 0.3333333333333333 region lower block INF INF -52.65405092996152 0.0 INF INF units box lattice fcc 4.05000007153 orient x 12 5 0 orient y -5 12 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.29615 5.29615 4.05 create_atoms 2 region lower Created 678 atoms group lower type 2 678 atoms in group lower displace_atoms lower move -5.85 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Angelo_Moody_NiAlH__MO_418978237058_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.02500003576 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 14 28 2 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 24 atoms, new total = 1332 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 14 28 2 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) = 5.004 | 5.004 | 5.004 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4452.2273 0 -4452.2273 -855.79504 276 0 -4468.2287 0 -4468.2287 -3982.3384 Loop time of 2.77234 on 1 procs for 276 steps with 1332 atoms 51.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4452.22733441 -4468.22871146 -4468.22871146 Force two-norm initial, final = 21.223 1.03372e-05 Force max component initial, final = 4.46845 1.70828e-06 Final line search alpha, max atom move = 1 1.70828e-06 Iterations, force evaluations = 276 534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6763 | 2.6763 | 2.6763 | 0.0 | 96.54 Neigh | 0.009028 | 0.009028 | 0.009028 | 0.0 | 0.33 Comm | 0.028343 | 0.028343 | 0.028343 | 0.0 | 1.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05865 | | | 2.12 Nlocal: 1332 ave 1332 max 1332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8448 ave 8448 max 8448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146033 ave 146033 max 146033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146033 Ave neighs/atom = 109.634 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) = 5.004 | 5.004 | 5.004 Mbytes Step Temp E_pair E_mol TotEng Press Volume 276 0 -4468.2287 0 -4468.2287 -3982.3384 22455.111 1276 0 -4468.3332 0 -4468.3332 -760.40726 22362.391 Loop time of 10.2369 on 1 procs for 1000 steps with 1332 atoms 59.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -4468.22871146 -4468.33321429 -4468.3332144 Force two-norm initial, final = 71.3469 0.0247503 Force max component initial, final = 50.9374 0.0155226 Final line search alpha, max atom move = 0.0397424 0.000616905 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6783 | 9.6783 | 9.6783 | 0.0 | 94.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068266 | 0.068266 | 0.068266 | 0.0 | 0.67 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4904 | | | 4.79 Nlocal: 1332 ave 1332 max 1332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8185 ave 8185 max 8185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146453 ave 146453 max 146453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146453 Ave neighs/atom = 109.95 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 14 28 2 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) = 5.141 | 5.141 | 5.141 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4468.3332 0 -4468.3332 -760.40726 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1332 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: 1332 ave 1332 max 1332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8371 ave 8371 max 8371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146842 ave 146842 max 146842 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 = 146842 Ave neighs/atom = 110.242 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) = 5.141 | 5.141 | 5.141 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -4468.3332 52.540451 105.3081 4.0416868 -760.40726 -1.1098172 -2279.4508 -0.66119086 -4468.3332 2.5791286 999.32374 Loop time of 0 on 1 procs for 0 steps with 1332 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: 1332 ave 1332 max 1332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8371 ave 8371 max 8371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146842 ave 146842 max 146842 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 173048 ave 173048 max 173048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173048 Ave neighs/atom = 129.916 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_045.2397/energy.out -4468.33321440044 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_045.2397/numatoms.out 1332 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_045.2397/mindistance.out 2.57912861888759 write_dump all cfg output/dump_045.2397/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_045.2397/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:13