LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.02484538406 Lattice spacing in x,y,z = 4.02485 4.02485 4.02485 region whole block 0 76.89456309414871 -76.89858793953277 76.89858793953277 0 4.02484538406 units box create_box 2 whole Created orthogonal box = (0 -76.8986 0) to (76.8946 76.8986 4.02485) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 76.89858793953277 INF INF units box lattice fcc 4.02484538406 orient x 14 -13 0 orient y 13 14 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.68809 5.68809 4.02485 create_atoms 1 region upper Created 1462 atoms group upper type 1 1462 atoms in group upper mass 1 26.981538 displace_atoms upper move 8.59723792854426 0 0.3333333333333333 region lower block INF INF -76.89858793953277 0.0 INF INF units box lattice fcc 4.02484538406 orient x 14 13 0 orient y -13 14 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.68809 5.68809 4.02485 create_atoms 2 region lower Created 1462 atoms group lower type 2 1462 atoms in group lower displace_atoms lower move -8.59723792854426 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Winey_Kubota_Al__MO_149316865608_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.01242269203 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 = 8.365 ghost atom cutoff = 8.365 binsize = 4.1825, bins = 19 37 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 32 atoms, new total = 2892 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 = 8.365 ghost atom cutoff = 8.365 binsize = 4.1825, bins = 19 37 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) = 9.988 | 9.988 | 9.988 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7609.114 0 -7609.114 -1280.0471 355 0 -7643.8258 0 -7643.8258 -6194.8569 Loop time of 4.54817 on 1 procs for 355 steps with 2892 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 = -7609.11396577 -7643.82576094 -7643.82576094 Force two-norm initial, final = 18.2772 4.20911e-06 Force max component initial, final = 2.58866 9.39311e-07 Final line search alpha, max atom move = 1 9.39311e-07 Iterations, force evaluations = 355 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4602 | 4.4602 | 4.4602 | 0.0 | 98.06 Neigh | 0.021214 | 0.021214 | 0.021214 | 0.0 | 0.47 Comm | 0.031894 | 0.031894 | 0.031894 | 0.0 | 0.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0349 | | | 0.77 Nlocal: 2892 ave 2892 max 2892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16608 ave 16608 max 16608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340283 ave 340283 max 340283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340283 Ave neighs/atom = 117.664 Neighbor list builds = 3 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) = 9.989 | 9.989 | 9.989 Mbytes Step Temp E_pair E_mol TotEng Press Volume 355 0 -7643.8258 0 -7643.8258 -6194.8569 47598.492 1355 0 -7644.2531 0 -7644.2531 -1797.3247 47331.38 Loop time of 14.124 on 1 procs for 1000 steps with 2892 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -7643.82576094 -7644.25309396 -7644.25309398 Force two-norm initial, final = 207.834 0.0145642 Force max component initial, final = 159.913 0.0106299 Final line search alpha, max atom move = 0.0715012 0.000760049 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.651 | 13.651 | 13.651 | 0.0 | 96.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085381 | 0.085381 | 0.085381 | 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 | | 0.3878 | | | 2.75 Nlocal: 2892 ave 2892 max 2892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16613 ave 16613 max 16613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340456 ave 340456 max 340456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340456 Ave neighs/atom = 117.723 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 = 8.365 ghost atom cutoff = 8.365 binsize = 4.1825, bins = 19 37 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) = 9.502 | 9.502 | 9.502 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7644.2531 0 -7644.2531 -1797.3247 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2892 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: 2892 ave 2892 max 2892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16613 ave 16613 max 16613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340552 ave 340552 max 340552 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 = 340552 Ave neighs/atom = 117.757 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) = 9.502 | 9.502 | 9.502 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -7644.2531 76.75567 153.79718 4.0095012 -1797.3247 -0.35917331 -5391.912 0.29700276 -7644.2531 2.5801528 190.79267 Loop time of 0 on 1 procs for 0 steps with 2892 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: 2892 ave 2892 max 2892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16613 ave 16613 max 16613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 340552 ave 340552 max 340552 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405472 ave 405472 max 405472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405472 Ave neighs/atom = 140.205 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_085.7578/energy.out -7644.25309398105 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_085.7578/numatoms.out 2892 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_085.7578/mindistance.out 2.58015277668941 write_dump all cfg output/dump_085.7578/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_085.7578/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:18