LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.04525975883 Lattice spacing in x,y,z = 4.04526 4.04526 4.04526 region whole block 0 47.34855153801521 -47.35259679777404 47.35259679777404 0 4.045259758830001 units box create_box 2 whole Created orthogonal box = (0 -47.3526 0) to (47.3486 47.3526 4.04526) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 47.35259679777404 INF INF units box lattice fcc 4.04525975883 orient x 11 -4 0 orient y 4 11 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.18415 5.18415 4.04526 create_atoms 1 region upper Created 550 atoms group upper type 1 550 atoms in group upper mass 1 26.981538 displace_atoms upper move 5.267114959823831 0 0.3333333333333333 region lower block INF INF -47.35259679777404 0.0 INF INF units box lattice fcc 4.04525975883 orient x 11 4 0 orient y -4 11 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.18415 5.18415 4.04526 create_atoms 2 region lower Created 550 atoms group lower type 2 550 atoms in group lower displace_atoms lower move -5.267114959823831 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Mendelev_Kramer_Al__MO_106969701023_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.02262987942 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 = 12 23 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 = 1074 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 = 12 23 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) = 4.969 | 4.969 | 4.969 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3639.8157 0 -3639.8157 -3730.9459 246 0 -3648.6694 0 -3648.6694 -9588.9258 Loop time of 1.5684 on 1 procs for 246 steps with 1074 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3639.81568701 -3648.66935612 -3648.66935612 Force two-norm initial, final = 8.74314 5.00252e-07 Force max component initial, final = 2.7775 1.03646e-07 Final line search alpha, max atom move = 1 1.03646e-07 Iterations, force evaluations = 246 478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5432 | 1.5432 | 1.5432 | 0.0 | 98.39 Neigh | 0.002871 | 0.002871 | 0.002871 | 0.0 | 0.18 Comm | 0.012103 | 0.012103 | 0.012103 | 0.0 | 0.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0102 | | | 0.65 Nlocal: 1074 ave 1074 max 1074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7591 ave 7591 max 7591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128244 ave 128244 max 128244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128244 Ave neighs/atom = 119.408 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) = 4.973 | 4.973 | 4.973 Mbytes Step Temp E_pair E_mol TotEng Press Volume 246 0 -3648.6694 0 -3648.6694 -9588.9258 18139.567 1246 0 -3649.1757 0 -3649.1757 -1705.4353 17960.985 Loop time of 6.9548 on 1 procs for 1000 steps with 1074 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -3648.66935612 -3649.17570905 -3649.1757091 Force two-norm initial, final = 142.349 0.014533 Force max component initial, final = 104.565 0.00740977 Final line search alpha, max atom move = 0.314528 0.00233058 Iterations, force evaluations = 1000 1995 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6882 | 6.6882 | 6.6882 | 0.0 | 96.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049021 | 0.049021 | 0.049021 | 0.0 | 0.70 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2176 | | | 3.13 Nlocal: 1074 ave 1074 max 1074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7946 ave 7946 max 7946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127800 ave 127800 max 127800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127800 Ave neighs/atom = 118.994 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 = 12 23 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) = 5.111 | 5.111 | 5.111 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3649.1757 0 -3649.1757 -1705.4353 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1074 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 | | 1.192e-06 | | |100.00 Nlocal: 1074 ave 1074 max 1074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130810 ave 130810 max 130810 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 = 130810 Ave neighs/atom = 121.797 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) = 5.111 | 5.111 | 5.111 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -3649.1757 47.144251 94.705194 4.0227922 -1705.4353 -0.65812268 -5115.0309 -0.6168217 -3649.1757 2.5100322 797.55815 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1074 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 | | 1.192e-06 | | |100.00 Nlocal: 1074 ave 1074 max 1074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130810 ave 130810 max 130810 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 154036 ave 154036 max 154036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 154036 Ave neighs/atom = 143.423 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_039.9662/energy.out -3649.17570909891 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_039.9662/numatoms.out 1074 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_039.9662/mindistance.out 2.51003221852487 write_dump all cfg output/dump_039.9662/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_039.9662/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:08