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 46.177105532082564 -46.181155532154094 46.181155532154094 0 4.0500000715299995 units box create_box 2 whole Created orthogonal box = (0 -46.1812 0) to (46.1771 46.1812 4.05) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 46.181155532154094 INF INF units box lattice fcc 4.05000007153 orient x 11 -3 0 orient y 3 11 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.97292 4.97292 4.05 create_atoms 1 region upper Created 522 atoms group upper type 1 522 atoms in group upper mass 1 26.981538 displace_atoms upper move 5.13078941294612 0 0.3333333333333333 region lower block INF INF -46.181155532154094 0.0 INF INF units box lattice fcc 4.05000007153 orient x 11 3 0 orient y -3 11 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.97292 4.97292 4.05 create_atoms 2 region lower Created 522 atoms group lower type 2 522 atoms in group lower displace_atoms lower move -5.13078941294612 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 = 13 25 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 18 atoms, new total = 1026 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 = 13 25 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) = 4.933 | 4.933 | 4.933 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3425.6687 0 -3425.6687 1751.9577 437 0 -3440.6273 0 -3440.6273 -2366.0074 Loop time of 3.28768 on 1 procs for 437 steps with 1026 atoms 55.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3425.66872338 -3440.62732704 -3440.62732704 Force two-norm initial, final = 21.4151 1.14804e-05 Force max component initial, final = 4.31934 3.46776e-06 Final line search alpha, max atom move = 1 3.46776e-06 Iterations, force evaluations = 437 863 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2317 | 3.2317 | 3.2317 | 0.0 | 98.30 Neigh | 0.0022612 | 0.0022612 | 0.0022612 | 0.0 | 0.07 Comm | 0.019943 | 0.019943 | 0.019943 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03374 | | | 1.03 Nlocal: 1026 ave 1026 max 1026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6887 ave 6887 max 6887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112083 ave 112083 max 112083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112083 Ave neighs/atom = 109.243 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) = 4.934 | 4.934 | 4.934 Mbytes Step Temp E_pair E_mol TotEng Press Volume 437 0 -3440.6273 0 -3440.6273 -2366.0074 17273.348 1437 0 -3440.6739 0 -3440.6739 -19.188376 17221.085 Loop time of 5.57302 on 1 procs for 1000 steps with 1026 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -3440.62732704 -3440.67389733 -3440.67389733 Force two-norm initial, final = 40.1449 0.00383375 Force max component initial, final = 32.6014 0.00284362 Final line search alpha, max atom move = 0.124081 0.000352839 Iterations, force evaluations = 1000 1999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2364 | 5.2364 | 5.2364 | 0.0 | 93.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045965 | 0.045965 | 0.045965 | 0.0 | 0.82 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2906 | | | 5.21 Nlocal: 1026 ave 1026 max 1026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6908 ave 6908 max 6908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112360 ave 112360 max 112360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112360 Ave neighs/atom = 109.513 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 = 13 25 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) = 5.071 | 5.071 | 5.071 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3440.6739 0 -3440.6739 -19.188376 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1026 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: 1026 ave 1026 max 1026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6908 ave 6908 max 6908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112550 ave 112550 max 112550 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 = 112550 Ave neighs/atom = 109.698 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) = 5.071 | 5.071 | 5.071 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -3440.6739 46.148608 92.362311 4.0402396 -19.188376 0.048052087 -57.877101 0.26392039 -3440.6739 2.4881542 888.0432 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1026 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: 1026 ave 1026 max 1026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6908 ave 6908 max 6908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112550 ave 112550 max 112550 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 132392 ave 132392 max 132392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132392 Ave neighs/atom = 129.037 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_030.5102/energy.out -3440.67389733254 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_030.5102/numatoms.out 1026 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_030.5102/mindistance.out 2.48815416773199 write_dump all cfg output/dump_030.5102/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_030.5102/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:08