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 66.76302529935184 -66.76705860121193 66.76705860121193 0 4.03330186009 units box create_box 2 whole Created orthogonal box = (0 -66.7671 0) to (66.763 66.7671 4.0333) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 66.76705860121193 INF INF units box lattice fcc 4.03330186009 orient x 15 -7 0 orient y 7 15 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.36053 5.36053 4.0333 create_atoms 1 region upper Created 1098 atoms group upper type 1 1098 atoms in group upper mass 1 26.981538 displace_atoms upper move 7.448825410761081 0 0.3333333333333333 region lower block INF INF -66.76705860121193 0.0 INF INF units box lattice fcc 4.03330186009 orient x 15 7 0 orient y -7 15 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.36053 5.36053 4.0333 create_atoms 2 region lower Created 1098 atoms group lower type 2 1098 atoms in group lower displace_atoms lower move -7.448825410761081 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 = 16 32 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 28 atoms, new total = 2168 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 = 16 32 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) = 5.614 | 5.614 | 5.614 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7265.7773 0 -7265.7773 29.859889 345 0 -7285.9204 0 -7285.9204 -3960.094 Loop time of 4.52982 on 1 procs for 345 steps with 2168 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7265.77730996 -7285.92040611 -7285.92040611 Force two-norm initial, final = 25.4131 6.00253e-07 Force max component initial, final = 4.9536 1.10074e-07 Final line search alpha, max atom move = 1 1.10074e-07 Iterations, force evaluations = 345 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.469 | 4.469 | 4.469 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032941 | 0.032941 | 0.032941 | 0.0 | 0.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02791 | | | 0.62 Nlocal: 2168 ave 2168 max 2168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13127 ave 13127 max 13127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 254348 ave 254348 max 254348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254348 Ave neighs/atom = 117.319 Neighbor list builds = 0 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) = 5.614 | 5.614 | 5.614 Mbytes Step Temp E_pair E_mol TotEng Press Volume 345 0 -7285.9204 0 -7285.9204 -3960.094 35957.457 1345 0 -7286.1102 0 -7286.1102 -596.33717 35802.674 Loop time of 13.5759 on 1 procs for 1000 steps with 2168 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -7285.92040611 -7286.1101946 -7286.1101946 Force two-norm initial, final = 120.781 0.0122909 Force max component initial, final = 92.9973 0.0096559 Final line search alpha, max atom move = 0.0775197 0.000748522 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.111 | 13.111 | 13.111 | 0.0 | 96.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08382 | 0.08382 | 0.08382 | 0.0 | 0.62 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.381 | | | 2.81 Nlocal: 2168 ave 2168 max 2168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13152 ave 13152 max 13152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 256263 ave 256263 max 256263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 256263 Ave neighs/atom = 118.202 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 = 16 32 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) = 5.752 | 5.752 | 5.752 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7286.1102 0 -7286.1102 -596.33717 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2168 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: 2168 ave 2168 max 2168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13157 ave 13157 max 13157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 256840 ave 256840 max 256840 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 = 256840 Ave neighs/atom = 118.469 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) = 5.752 | 5.752 | 5.752 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -7286.1102 66.662356 133.53412 4.0220047 -596.33717 0.3353263 -1788.916 -0.4308931 -7286.1102 2.55837 1282.5517 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2168 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: 2168 ave 2168 max 2168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13157 ave 13157 max 13157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 256840 ave 256840 max 256840 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 305256 ave 305256 max 305256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305256 Ave neighs/atom = 140.801 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_050.0338/energy.out -7286.11019460486 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_050.0338/numatoms.out 2168 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_050.0338/mindistance.out 2.55836997746612 write_dump all cfg output/dump_050.0338/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_050.0338/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:18