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 63.77210184439089 -63.77613514625098 63.77613514625098 0 4.03330186009 units box create_box 2 whole Created orthogonal box = (0 -63.7761 0) to (63.7721 63.7761 4.0333) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 63.77613514625098 INF INF units box lattice fcc 4.03330186009 orient x 13 -9 0 orient y 9 13 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.61194 5.61194 4.0333 create_atoms 1 region upper Created 1002 atoms group upper type 1 1002 atoms in group upper mass 1 26.981538 displace_atoms upper move 7.115124735378854 0 0.3333333333333333 region lower block INF INF -63.77613514625098 0.0 INF INF units box lattice fcc 4.03330186009 orient x 13 9 0 orient y -9 13 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.61194 5.61194 4.0333 create_atoms 2 region lower Created 1002 atoms group lower type 2 1002 atoms in group lower displace_atoms lower move -7.115124735378854 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 31 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 24 atoms, new total = 1980 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 31 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) = 5.572 | 5.572 | 5.572 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6628.6453 0 -6628.6453 1616.6059 392 0 -6655.7773 0 -6655.7773 -3400.3852 Loop time of 5.60025 on 1 procs for 392 steps with 1980 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6628.64530078 -6655.77731758 -6655.77731758 Force two-norm initial, final = 31.8323 9.56971e-08 Force max component initial, final = 7.20282 1.88163e-08 Final line search alpha, max atom move = 1 1.88163e-08 Iterations, force evaluations = 392 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5042 | 5.5042 | 5.5042 | 0.0 | 98.29 Neigh | 0.032504 | 0.032504 | 0.032504 | 0.0 | 0.58 Comm | 0.033973 | 0.033973 | 0.033973 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02955 | | | 0.53 Nlocal: 1980 ave 1980 max 1980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12190 ave 12190 max 12190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 235921 ave 235921 max 235921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 235921 Ave neighs/atom = 119.152 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) = 5.572 | 5.572 | 5.572 Mbytes Step Temp E_pair E_mol TotEng Press Volume 392 0 -6655.7773 0 -6655.7773 -3400.3852 32807.992 1392 0 -6655.897 0 -6655.897 -650.04481 32693.013 Loop time of 16.3633 on 1 procs for 1000 steps with 1980 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -6655.77731758 -6655.89700617 -6655.8970062 Force two-norm initial, final = 90.6006 0.0163302 Force max component initial, final = 72.6596 0.0158567 Final line search alpha, max atom move = 0.145075 0.00230041 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.832 | 15.832 | 15.832 | 0.0 | 96.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10842 | 0.10842 | 0.10842 | 0.0 | 0.66 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4227 | | | 2.58 Nlocal: 1980 ave 1980 max 1980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12190 ave 12190 max 12190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 235040 ave 235040 max 235040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 235040 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 = 15 31 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) = 5.709 | 5.709 | 5.709 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6655.897 0 -6655.897 -650.04481 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1980 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: 1980 ave 1980 max 1980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12190 ave 12190 max 12190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 235368 ave 235368 max 235368 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 = 235368 Ave neighs/atom = 118.873 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) = 5.709 | 5.709 | 5.709 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -6655.897 63.712863 127.55227 4.0229036 -650.04481 0.044243961 -1949.4036 -0.77507915 -6655.897 2.54242 877.52842 Loop time of 0 on 1 procs for 0 steps with 1980 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: 1980 ave 1980 max 1980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12190 ave 12190 max 12190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 235368 ave 235368 max 235368 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279468 ave 279468 max 279468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279468 Ave neighs/atom = 141.145 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_069.3903/energy.out -6655.89700619547 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_069.3903/numatoms.out 1980 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_069.3903/mindistance.out 2.5424199651832 write_dump all cfg output/dump_069.3903/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_069.3903/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:22