LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.03330186009 Lattice spacing in x,y,z = 4.0333 4.0333 4.0333 region whole block 0 59.5509883127391 -59.55502161459919 59.55502161459919 0 4.03330186009 units box create_box 2 whole Created orthogonal box = (0 -59.555 0) to (59.551 59.555 4.0333) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 59.55502161459919 INF INF units box lattice fcc 4.03330186009 orient x 13 -7 0 orient y 7 13 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.46339 5.46339 4.0333 create_atoms 1 region upper Created 874 atoms group upper type 1 874 atoms in group upper mass 1 26.981538 displace_atoms upper move 6.64417037710503 0 0.3333333333333333 region lower block INF INF -59.55502161459919 0.0 INF INF units box lattice fcc 4.03330186009 orient x 13 7 0 orient y -7 13 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.46339 5.46339 4.0333 create_atoms 2 region lower Created 874 atoms group lower type 2 874 atoms in group lower displace_atoms lower move -6.64417037710503 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Mendelev_Srolovitz_AlFe__MO_577453891941_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.01665093004 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 15 29 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 26 atoms, new total = 1722 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 15 29 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) = 5.515 | 5.515 | 5.515 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5769.0599 0 -5769.0599 -317.64059 285 0 -5785.8354 0 -5785.8354 -4707.3595 Loop time of 4.14726 on 1 procs for 285 steps with 1722 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5769.05985202 -5785.8353929 -5785.8353929 Force two-norm initial, final = 22.4626 8.36212e-06 Force max component initial, final = 5.40254 2.19464e-06 Final line search alpha, max atom move = 1 2.19464e-06 Iterations, force evaluations = 285 565 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0996 | 4.0996 | 4.0996 | 0.0 | 98.85 Neigh | 0.0045559 | 0.0045559 | 0.0045559 | 0.0 | 0.11 Comm | 0.023779 | 0.023779 | 0.023779 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01934 | | | 0.47 Nlocal: 1722 ave 1722 max 1722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10883 ave 10883 max 10883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 205299 ave 205299 max 205299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205299 Ave neighs/atom = 119.221 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) = 5.515 | 5.515 | 5.515 Mbytes Step Temp E_pair E_mol TotEng Press Volume 285 0 -5785.8354 0 -5785.8354 -4707.3595 28608.697 1285 0 -5786.0446 0 -5786.0446 -800.43607 28464.822 Loop time of 14.235 on 1 procs for 1000 steps with 1722 atoms 82.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -5785.8353929 -5786.04460625 -5786.04460626 Force two-norm initial, final = 112.06 0.0207023 Force max component initial, final = 88.2805 0.0196312 Final line search alpha, max atom move = 0.154222 0.00302756 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.725 | 13.725 | 13.725 | 0.0 | 96.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073662 | 0.073662 | 0.073662 | 0.0 | 0.52 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4364 | | | 3.07 Nlocal: 1722 ave 1722 max 1722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10893 ave 10893 max 10893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204413 ave 204413 max 204413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204413 Ave neighs/atom = 118.707 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 14 29 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) = 5.652 | 5.652 | 5.652 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5786.0446 0 -5786.0446 -800.43607 Loop time of 0 on 1 procs for 0 steps with 1722 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: 1722 ave 1722 max 1722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10893 ave 10893 max 10893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 205183 ave 205183 max 205183 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 = 205183 Ave neighs/atom = 119.154 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) = 5.652 | 5.652 | 5.652 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -5786.0446 59.459582 119.11004 4.0191873 -800.43607 0.20148836 -2402.6108 1.1010982 -5786.0446 2.5669926 1112.9138 Loop time of 0 on 1 procs for 0 steps with 1722 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: 1722 ave 1722 max 1722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10893 ave 10893 max 10893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 205183 ave 205183 max 205183 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243444 ave 243444 max 243444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243444 Ave neighs/atom = 141.373 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_056.6015/energy.out -5786.0446062585 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_056.6015/numatoms.out 1722 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_056.6015/mindistance.out 2.56699262168929 write_dump all cfg output/dump_056.6015/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_056.6015/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:18