LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.05001024902 Lattice spacing in x,y,z = 4.05001 4.05001 4.05001 region whole block 0 57.56146080032839 -57.56551081057741 57.56551081057741 0 4.05001024902 units box create_box 2 whole Created orthogonal box = (0 -57.5655 0) to (57.5615 57.5655 4.05001) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 57.56551081057741 INF INF units box lattice fcc 4.05001024902 orient x 11 -9 0 orient y 9 11 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.69915 5.69915 4.05001 create_atoms 1 region upper Created 810 atoms group upper type 1 810 atoms in group upper mass 1 26.981538 displace_atoms upper move 6.395701681598353 0 0.3333333333333333 region lower block INF INF -57.56551081057741 0.0 INF INF units box lattice fcc 4.05001024902 orient x 11 9 0 orient y -9 11 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.69915 5.69915 4.05001 create_atoms 2 region lower Created 810 atoms group lower type 2 810 atoms in group lower displace_atoms lower move -6.395701681598353 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Sturgeon_Laird_Al__MO_120808805541_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.02500512451 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 = 7.58441 ghost atom cutoff = 7.58441 binsize = 3.79221, 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 24 atoms, new total = 1596 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 = 7.58441 ghost atom cutoff = 7.58441 binsize = 3.79221, 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) = 5.078 | 5.078 | 5.078 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5372.7213 0 -5372.7213 1233.7701 349 0 -5394.3491 0 -5394.3491 -4842.1963 Loop time of 2.19534 on 1 procs for 349 steps with 1596 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5372.72129555 -5394.34912122 -5394.34912122 Force two-norm initial, final = 28.5424 2.08494e-05 Force max component initial, final = 6.78258 3.58657e-06 Final line search alpha, max atom move = 1 3.58657e-06 Iterations, force evaluations = 349 693 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1464 | 2.1464 | 2.1464 | 0.0 | 97.77 Neigh | 0.005178 | 0.005178 | 0.005178 | 0.0 | 0.24 Comm | 0.02272 | 0.02272 | 0.02272 | 0.0 | 1.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02105 | | | 0.96 Nlocal: 1596 ave 1596 max 1596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9820 ave 9820 max 9820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 142095 ave 142095 max 142095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 142095 Ave neighs/atom = 89.032 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) = 5.079 | 5.079 | 5.079 Mbytes Step Temp E_pair E_mol TotEng Press Volume 349 0 -5394.3491 0 -5394.3491 -4842.1963 26839.863 1349 0 -5394.5089 0 -5394.5089 -1283.9759 26713.606 Loop time of 6.48432 on 1 procs for 1000 steps with 1596 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -5394.34912122 -5394.50888829 -5394.50888831 Force two-norm initial, final = 91.3655 0.0181916 Force max component initial, final = 69.1304 0.0102972 Final line search alpha, max atom move = 0.0938851 0.000966752 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1496 | 6.1496 | 6.1496 | 0.0 | 94.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059311 | 0.059311 | 0.059311 | 0.0 | 0.91 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2753 | | | 4.25 Nlocal: 1596 ave 1596 max 1596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9799 ave 9799 max 9799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 141937 ave 141937 max 141937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141937 Ave neighs/atom = 88.933 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 = 7.58441 ghost atom cutoff = 7.58441 binsize = 3.79221, 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) = 5.216 | 5.216 | 5.216 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5394.5089 0 -5394.5089 -1283.9759 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1596 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: 1596 ave 1596 max 1596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9799 ave 9799 max 9799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 154537 ave 154537 max 154537 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 = 154537 Ave neighs/atom = 96.8277 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) = 5.216 | 5.216 | 5.216 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -5394.5089 57.520733 115.13102 4.0338128 -1283.9759 0.48295043 -3853.0257 0.61511465 -5394.5089 2.5264758 690.15624 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1596 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: 1596 ave 1596 max 1596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9799 ave 9799 max 9799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 154537 ave 154537 max 154537 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 183592 ave 183592 max 183592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 183592 Ave neighs/atom = 115.033 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_078.5788/energy.out -5394.50888830744 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_078.5788/numatoms.out 1596 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_078.5788/mindistance.out 2.52647576094889 write_dump all cfg output/dump_078.5788/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_078.5788/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:08