LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.05152635574 Lattice spacing in x,y,z = 4.05153 4.05153 4.05153 region whole block 0 60.230269336003644 -60.23432086235938 60.23432086235938 0 4.05152635574 units box create_box 2 whole Created orthogonal box = (0 -60.2343 0) to (60.2303 60.2343 4.05153) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 60.23432086235938 INF INF units box lattice fcc 4.05152635574 orient x 11 -10 0 orient y 10 11 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.72324 5.72324 4.05153 create_atoms 1 region upper Created 885 atoms group upper type 1 885 atoms in group upper mass 1 26.981538 displace_atoms upper move 6.689730936293327 0 0.3333333333333333 region lower block INF INF -60.23432086235938 0.0 INF INF units box lattice fcc 4.05152635574 orient x 11 10 0 orient y -10 11 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.72324 5.72324 4.05153 create_atoms 2 region lower Created 885 atoms group lower type 2 885 atoms in group lower displace_atoms lower move -6.689730936293327 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Mishin_Mehl_NiAl__MO_109933561507_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.02576317787 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 16 31 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 26 atoms, new total = 1744 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 16 31 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) = 5.116 | 5.116 | 5.116 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5804.3619 0 -5804.3619 5050.6987 311 0 -5849.9342 0 -5849.9342 -9004.6482 Loop time of 2.60086 on 1 procs for 311 steps with 1744 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5804.36193266 -5849.93418277 -5849.93418277 Force two-norm initial, final = 59.0201 1.30379e-05 Force max component initial, final = 11.5169 3.02365e-06 Final line search alpha, max atom move = 1 3.02365e-06 Iterations, force evaluations = 311 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5404 | 2.5404 | 2.5404 | 0.0 | 97.68 Neigh | 0.018017 | 0.018017 | 0.018017 | 0.0 | 0.69 Comm | 0.022929 | 0.022929 | 0.022929 | 0.0 | 0.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01947 | | | 0.75 Nlocal: 1744 ave 1744 max 1744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10696 ave 10696 max 10696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 197225 ave 197225 max 197225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197225 Ave neighs/atom = 113.088 Neighbor list builds = 4 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) = 5.498 | 5.498 | 5.498 Mbytes Step Temp E_pair E_mol TotEng Press Volume 311 0 -5849.9342 0 -5849.9342 -9004.6482 29397.303 1311 0 -5850.2963 0 -5850.2963 -4156.3926 29248.263 Loop time of 8.91891 on 1 procs for 1000 steps with 1744 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -5849.93418277 -5850.29629029 -5850.29629053 Force two-norm initial, final = 145.632 0.055812 Force max component initial, final = 133.416 0.0388008 Final line search alpha, max atom move = 0.0175311 0.00068022 Iterations, force evaluations = 1000 1995 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5423 | 8.5423 | 8.5423 | 0.0 | 95.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067806 | 0.067806 | 0.067806 | 0.0 | 0.76 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3087 | | | 3.46 Nlocal: 1744 ave 1744 max 1744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 197327 ave 197327 max 197327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197327 Ave neighs/atom = 113.146 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 16 31 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) = 5.636 | 5.636 | 5.636 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5850.2963 0 -5850.2963 -4156.3926 Loop time of 0 on 1 procs for 0 steps with 1744 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: 1744 ave 1744 max 1744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 197374 ave 197374 max 197374 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 = 197374 Ave neighs/atom = 113.173 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) = 5.636 | 5.636 | 5.636 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -5850.2963 60.265619 120.46864 4.0286213 -4156.3926 1.871193 -12468.936 -2.1134339 -5850.2963 2.6466876 250.62534 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1744 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: 1744 ave 1744 max 1744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 197374 ave 197374 max 197374 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 232638 ave 232638 max 232638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 232638 Ave neighs/atom = 133.393 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_084.5474/energy.out -5850.29629053299 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_084.5474/numatoms.out 1744 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_084.5474/mindistance.out 2.64668763822186 write_dump all cfg output/dump_084.5474/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_084.5474/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:11