LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.03103610873 Lattice spacing in x,y,z = 4.03104 4.03104 4.03104 region whole block 0 45.06835379438256 -45.07238483049129 45.07238483049129 0 4.0310361087299995 units box create_box 2 whole Created orthogonal box = (0 -45.0724 0) to (45.0684 45.0724 4.03104) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 45.07238483049129 INF INF units box lattice fcc 4.03103610873 orient x 11 -2 0 orient y 2 11 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.68711 4.68711 4.03104 create_atoms 1 region upper Created 502 atoms group upper type 1 502 atoms in group upper mass 1 26.981538 displace_atoms upper move 5.031152949374526 0 0.3333333333333333 region lower block INF INF -45.07238483049129 0.0 INF INF units box lattice fcc 4.03103610873 orient x 11 2 0 orient y -2 11 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.68711 4.68711 4.03104 create_atoms 2 region lower Created 502 atoms group lower type 2 502 atoms in group lower displace_atoms lower move -5.031152949374526 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Landa_Wynblatt_AlPb__MO_699137396381_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.01551805436 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 12 24 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 20 atoms, new total = 984 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 12 24 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) = 4.924 | 4.924 | 4.924 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3281.2467 0 -3281.2467 400.22637 336 0 -3293.4882 0 -3293.4882 -7172.4286 Loop time of 1.76969 on 1 procs for 336 steps with 984 atoms 73.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3281.24665697 -3293.4881676 -3293.4881676 Force two-norm initial, final = 18.3459 9.24034e-06 Force max component initial, final = 4.22525 2.22343e-06 Final line search alpha, max atom move = 1 2.22343e-06 Iterations, force evaluations = 336 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7237 | 1.7237 | 1.7237 | 0.0 | 97.40 Neigh | 0.0022459 | 0.0022459 | 0.0022459 | 0.0 | 0.13 Comm | 0.014911 | 0.014911 | 0.014911 | 0.0 | 0.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02888 | | | 1.63 Nlocal: 984 ave 984 max 984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6696 ave 6696 max 6696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109037 ave 109037 max 109037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109037 Ave neighs/atom = 110.81 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) = 4.924 | 4.924 | 4.924 Mbytes Step Temp E_pair E_mol TotEng Press Volume 336 0 -3293.4882 0 -3293.4882 -7172.4286 16376.795 1336 0 -3293.65 0 -3293.65 -2673.1837 16274.75 Loop time of 6.96244 on 1 procs for 1000 steps with 984 atoms 62.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -3293.4881676 -3293.6499942 -3293.6499942 Force two-norm initial, final = 73.2167 0.00135828 Force max component initial, final = 52.5837 0.000465808 Final line search alpha, max atom move = 0.44065 0.000205259 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5852 | 6.5852 | 6.5852 | 0.0 | 94.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045019 | 0.045019 | 0.045019 | 0.0 | 0.65 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3322 | | | 4.77 Nlocal: 984 ave 984 max 984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6706 ave 6706 max 6706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109262 ave 109262 max 109262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109262 Ave neighs/atom = 111.039 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 12 24 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) = 5.062 | 5.062 | 5.062 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3293.65 0 -3293.65 -2673.1837 Loop time of 0 on 1 procs for 0 steps with 984 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: 984 ave 984 max 984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6706 ave 6706 max 6706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109398 ave 109398 max 109398 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 = 109398 Ave neighs/atom = 111.177 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) = 5.062 | 5.062 | 5.062 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -3293.65 44.938357 90.14477 4.0175067 -2673.1837 0.04572447 -8019.6402 0.043374133 -3293.65 2.5209604 666.61451 Loop time of 9.53674e-07 on 1 procs for 0 steps with 984 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: 984 ave 984 max 984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6706 ave 6706 max 6706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109398 ave 109398 max 109398 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128464 ave 128464 max 128464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128464 Ave neighs/atom = 130.553 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_020.6097/energy.out -3293.64999419862 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_020.6097/numatoms.out 984 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_020.6097/mindistance.out 2.52096040386703 write_dump all cfg output/dump_020.6097/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_020.6097/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:08