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 56.17739434642246 -56.18142764828255 56.18142764828255 0 4.03330186009 units box create_box 2 whole Created orthogonal box = (0 -56.1814 0) to (56.1774 56.1814 4.0333) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 56.18142764828255 INF INF units box lattice fcc 4.03330186009 orient x 13 -5 0 orient y 5 13 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.21234 5.21234 4.0333 create_atoms 1 region upper Created 778 atoms group upper type 1 778 atoms in group upper mass 1 26.981538 displace_atoms upper move 6.267774724732854 0 0.3333333333333333 region lower block INF INF -56.18142764828255 0.0 INF INF units box lattice fcc 4.03330186009 orient x 13 5 0 orient y -5 13 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.21234 5.21234 4.0333 create_atoms 2 region lower Created 778 atoms group lower type 2 778 atoms in group lower displace_atoms lower move -6.267774724732854 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 = 14 27 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 = 1530 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 = 14 27 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) = 5.091 | 5.091 | 5.091 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5121.0631 0 -5121.0631 157.28043 279 0 -5137.7242 0 -5137.7242 -4804.6757 Loop time of 2.99745 on 1 procs for 279 steps with 1530 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5121.06308251 -5137.72422418 -5137.72422418 Force two-norm initial, final = 23.6694 2.22003e-05 Force max component initial, final = 5.37843 6.68363e-06 Final line search alpha, max atom move = 1 6.68363e-06 Iterations, force evaluations = 279 547 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9536 | 2.9536 | 2.9536 | 0.0 | 98.54 Neigh | 0.0080321 | 0.0080321 | 0.0080321 | 0.0 | 0.27 Comm | 0.019418 | 0.019418 | 0.019418 | 0.0 | 0.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01638 | | | 0.55 Nlocal: 1530 ave 1530 max 1530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9910 ave 9910 max 9910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 181550 ave 181550 max 181550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 181550 Ave neighs/atom = 118.66 Neighbor list builds = 2 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) = 5.091 | 5.091 | 5.091 Mbytes Step Temp E_pair E_mol TotEng Press Volume 279 0 -5137.7242 0 -5137.7242 -4804.6757 25459.219 1279 0 -5137.9189 0 -5137.9189 -768.8052 25326.944 Loop time of 10.2142 on 1 procs for 1000 steps with 1530 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -5137.72422418 -5137.91888159 -5137.91888159 Force two-norm initial, final = 102.914 0.0107837 Force max component initial, final = 78.6543 0.00850164 Final line search alpha, max atom move = 0.232358 0.00197543 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8552 | 9.8552 | 9.8552 | 0.0 | 96.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060914 | 0.060914 | 0.060914 | 0.0 | 0.60 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2981 | | | 2.92 Nlocal: 1530 ave 1530 max 1530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9905 ave 9905 max 9905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 181237 ave 181237 max 181237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 181237 Ave neighs/atom = 118.456 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 = 14 27 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) = 5.229 | 5.229 | 5.229 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5137.9189 0 -5137.9189 -768.8052 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1530 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: 1530 ave 1530 max 1530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9910 ave 9910 max 9910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 181780 ave 181780 max 181780 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 = 181780 Ave neighs/atom = 118.81 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) = 5.229 | 5.229 | 5.229 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -5137.9189 56.071667 112.36286 4.019912 -768.8052 -0.11945838 -2305.7601 -0.53602607 -5137.9189 2.5841761 1094.2256 Loop time of 0 on 1 procs for 0 steps with 1530 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: 1530 ave 1530 max 1530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9910 ave 9910 max 9910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 181780 ave 181780 max 181780 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215396 ave 215396 max 215396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215396 Ave neighs/atom = 140.782 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_042.0750/energy.out -5137.91888159409 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_042.0750/numatoms.out 1530 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_042.0750/mindistance.out 2.58417607377831 write_dump all cfg output/dump_042.0750/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_042.0750/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:13