LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.04999998212 Lattice spacing in x,y,z = 4.05 4.05 4.05 region whole block 0 48.93633597701316 -48.94038597699528 48.94038597699528 0 4.04999998212 units box create_box 2 whole Created orthogonal box = (0 -48.9404 0) to (48.9363 48.9404 4.05) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 48.94038597699528 INF INF units box lattice fcc 4.04999998212 orient x 11 -5 0 orient y 5 11 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.36289 5.36289 4.05 create_atoms 1 region upper Created 586 atoms group upper type 1 586 atoms in group upper mass 1 26.981538 displace_atoms upper move 5.437370688117558 0 0.3333333333333333 region lower block INF INF -48.94038597699528 0.0 INF INF units box lattice fcc 4.04999998212 orient x 11 5 0 orient y -5 11 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.36289 5.36289 4.05 create_atoms 2 region lower Created 586 atoms group lower type 2 586 atoms in group lower displace_atoms lower move -5.437370688117558 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_PurjaPun_Mishin_NiAl__MO_751354403791_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.02499999106 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 12 24 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 22 atoms, new total = 1150 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 12 24 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) = 4.983 | 4.983 | 4.983 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3835.2856 0 -3835.2856 -2248.0001 229 0 -3850.0648 0 -3850.0648 -6879.3888 Loop time of 1.52725 on 1 procs for 229 steps with 1150 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3835.28559031 -3850.06476112 -3850.06476112 Force two-norm initial, final = 12.7275 1.60531e-05 Force max component initial, final = 2.4088 3.0206e-06 Final line search alpha, max atom move = 1 3.0206e-06 Iterations, force evaluations = 229 444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4948 | 1.4948 | 1.4948 | 0.0 | 97.88 Neigh | 0.010443 | 0.010443 | 0.010443 | 0.0 | 0.68 Comm | 0.012074 | 0.012074 | 0.012074 | 0.0 | 0.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009888 | | | 0.65 Nlocal: 1150 ave 1150 max 1150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7830 ave 7830 max 7830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135200 ave 135200 max 135200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135200 Ave neighs/atom = 117.565 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) = 4.983 | 4.983 | 4.983 Mbytes Step Temp E_pair E_mol TotEng Press Volume 229 0 -3850.0648 0 -3850.0648 -6879.3888 19399.202 1229 0 -3850.3701 0 -3850.3701 -977.92769 19252.438 Loop time of 8.22678 on 1 procs for 1000 steps with 1150 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -3850.06476112 -3850.37011147 -3850.37011148 Force two-norm initial, final = 113.166 0.0199861 Force max component initial, final = 82.6998 0.0171651 Final line search alpha, max atom move = 0.629886 0.0108121 Iterations, force evaluations = 1000 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8738 | 7.8738 | 7.8738 | 0.0 | 95.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057341 | 0.057341 | 0.057341 | 0.0 | 0.70 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2956 | | | 3.59 Nlocal: 1150 ave 1150 max 1150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7830 ave 7830 max 7830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135143 ave 135143 max 135143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135143 Ave neighs/atom = 117.516 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 12 24 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) = 5.12 | 5.12 | 5.12 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3850.3701 0 -3850.3701 -977.92769 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1150 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: 1150 ave 1150 max 1150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7835 ave 7835 max 7835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135188 ave 135188 max 135188 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 = 135188 Ave neighs/atom = 117.555 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) = 5.12 | 5.12 | 5.12 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -3850.3701 48.775381 97.880772 4.0326235 -977.92769 -0.68805491 -2931.6727 -1.4223422 -3850.3701 2.5503977 966.83291 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1150 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: 1150 ave 1150 max 1150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7835 ave 7835 max 7835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135188 ave 135188 max 135188 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 159784 ave 159784 max 159784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159784 Ave neighs/atom = 138.943 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_048.8879/energy.out -3850.37011148434 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_048.8879/numatoms.out 1150 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_048.8879/mindistance.out 2.55039765504627 write_dump all cfg output/dump_048.8879/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_048.8879/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:09