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 67.40543494772406 -67.40948494779559 67.40948494779559 0 4.0500000715299995 units box create_box 2 whole Created orthogonal box = (0 -67.4095 0) to (67.4054 67.4095 4.05) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 67.40948494779559 INF INF units box lattice fcc 4.05000007153 orient x 14 -9 0 orient y 9 14 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.59684 5.59684 4.05 create_atoms 1 region upper Created 1110 atoms group upper type 1 1110 atoms in group upper mass 1 26.981538 displace_atoms upper move 7.489492639691956 0 0.3333333333333333 region lower block INF INF -67.40948494779559 0.0 INF INF units box lattice fcc 4.05000007153 orient x 14 9 0 orient y -9 14 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.59684 5.59684 4.05 create_atoms 2 region lower Created 1110 atoms group lower type 2 1110 atoms in group lower displace_atoms lower move -7.489492639691956 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 = 18 36 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 28 atoms, new total = 2192 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 = 18 36 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) = 5.59 | 5.59 | 5.59 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7338.6354 0 -7338.6354 -666.14704 335 0 -7356.3489 0 -7356.3489 -3715.229 Loop time of 2.81503 on 1 procs for 335 steps with 2192 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 = -7338.63544296 -7356.34890336 -7356.34890336 Force two-norm initial, final = 18.5001 2.49257e-05 Force max component initial, final = 3.46363 6.15379e-06 Final line search alpha, max atom move = 1 6.15379e-06 Iterations, force evaluations = 335 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7418 | 2.7418 | 2.7418 | 0.0 | 97.40 Neigh | 0.017429 | 0.017429 | 0.017429 | 0.0 | 0.62 Comm | 0.029388 | 0.029388 | 0.029388 | 0.0 | 1.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02643 | | | 0.94 Nlocal: 2192 ave 2192 max 2192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12733 ave 12733 max 12733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 242124 ave 242124 max 242124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 242124 Ave neighs/atom = 110.458 Neighbor list builds = 3 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) = 5.59 | 5.59 | 5.59 Mbytes Step Temp E_pair E_mol TotEng Press Volume 335 0 -7356.3489 0 -7356.3489 -3715.229 36804.502 1335 0 -7356.5279 0 -7356.5279 -586.92227 36653.371 Loop time of 8.8615 on 1 procs for 1000 steps with 2192 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 = -7356.34890336 -7356.52786031 -7356.52786069 Force two-norm initial, final = 116.154 0.137207 Force max component initial, final = 91.6305 0.123587 Final line search alpha, max atom move = 0.0181273 0.0022403 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4219 | 8.4219 | 8.4219 | 0.0 | 95.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080562 | 0.080562 | 0.080562 | 0.0 | 0.91 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3591 | | | 4.05 Nlocal: 2192 ave 2192 max 2192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12753 ave 12753 max 12753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 242115 ave 242115 max 242115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 242115 Ave neighs/atom = 110.454 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 = 18 36 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) = 5.728 | 5.728 | 5.728 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7356.5279 0 -7356.5279 -586.92227 Loop time of 0 on 1 procs for 0 steps with 2192 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: 2192 ave 2192 max 2192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12753 ave 12753 max 12753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 242598 ave 242598 max 242598 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 = 242598 Ave neighs/atom = 110.674 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) = 5.728 | 5.728 | 5.728 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -7356.5279 67.330077 134.81897 4.0378837 -586.92227 -2.4156097 -1752.9652 -5.3860295 -7356.5279 2.5552436 1168.6698 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2192 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: 2192 ave 2192 max 2192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12753 ave 12753 max 12753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 242598 ave 242598 max 242598 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286864 ave 286864 max 286864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286864 Ave neighs/atom = 130.869 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_065.4705/energy.out -7356.52786069206 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_065.4705/numatoms.out 2192 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_065.4705/mindistance.out 2.55524362847542 write_dump all cfg output/dump_065.4705/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_065.4705/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:11