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 54.858836302841944 -54.862869604702034 54.862869604702034 0 4.03330186009 units box create_box 2 whole Created orthogonal box = (0 -54.8629 0) to (54.8588 54.8629 4.0333) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 54.862869604702034 INF INF units box lattice fcc 4.03330186009 orient x 13 -4 0 orient y 4 13 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.04108 5.04108 4.0333 create_atoms 1 region upper Created 742 atoms group upper type 1 742 atoms in group upper mass 1 26.981538 displace_atoms upper move 6.1206617289309495 0 0.3333333333333333 region lower block INF INF -54.862869604702034 0.0 INF INF units box lattice fcc 4.03330186009 orient x 13 4 0 orient y -4 13 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.04108 5.04108 4.0333 create_atoms 2 region lower Created 742 atoms group lower type 2 742 atoms in group lower displace_atoms lower move -6.1206617289309495 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 = 13 26 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 = 1460 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 = 13 26 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) = 5.056 | 5.056 | 5.056 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4890.7258 0 -4890.7258 -755.79715 276 0 -4902.8562 0 -4902.8562 -4741.4719 Loop time of 3.62116 on 1 procs for 276 steps with 1460 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4890.72580927 -4902.85622138 -4902.85622138 Force two-norm initial, final = 19.3867 7.78143e-06 Force max component initial, final = 4.67013 1.6218e-06 Final line search alpha, max atom move = 1 1.6218e-06 Iterations, force evaluations = 276 548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5617 | 3.5617 | 3.5617 | 0.0 | 98.36 Neigh | 0.0039158 | 0.0039158 | 0.0039158 | 0.0 | 0.11 Comm | 0.038333 | 0.038333 | 0.038333 | 0.0 | 1.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01719 | | | 0.47 Nlocal: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9653 ave 9653 max 9653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 174460 ave 174460 max 174460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174460 Ave neighs/atom = 119.493 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) = 5.058 | 5.058 | 5.058 Mbytes Step Temp E_pair E_mol TotEng Press Volume 276 0 -4902.8562 0 -4902.8562 -4741.4719 24278.164 1276 0 -4903.0251 0 -4903.0251 -825.56577 24156.68 Loop time of 12.0867 on 1 procs for 1000 steps with 1460 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -4902.85622138 -4903.02505026 -4903.02505041 Force two-norm initial, final = 94.6296 0.0273181 Force max component initial, final = 66.9651 0.0246552 Final line search alpha, max atom move = 0.04227 0.00104218 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.688 | 11.688 | 11.688 | 0.0 | 96.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067673 | 0.067673 | 0.067673 | 0.0 | 0.56 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.331 | | | 2.74 Nlocal: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9802 ave 9802 max 9802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 174167 ave 174167 max 174167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 174167 Ave neighs/atom = 119.292 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 = 13 26 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) = 5.197 | 5.197 | 5.197 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4903.0251 0 -4903.0251 -825.56577 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1460 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: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9865 ave 9865 max 9865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175354 ave 175354 max 175354 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 = 175354 Ave neighs/atom = 120.105 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) = 5.197 | 5.197 | 5.197 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -4903.0251 54.722036 109.72574 4.0231524 -825.56577 0.67055874 -2475.7368 -1.6311279 -4903.0251 2.5317691 988.32321 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1460 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: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9865 ave 9865 max 9865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 175354 ave 175354 max 175354 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 207500 ave 207500 max 207500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207500 Ave neighs/atom = 142.123 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_034.2055/energy.out -4903.02505041394 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_034.2055/numatoms.out 1460 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_034.2055/mindistance.out 2.53176911571664 write_dump all cfg output/dump_034.2055/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_034.2055/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:15