LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.04525975883 Lattice spacing in x,y,z = 4.04526 4.04526 4.04526 region whole block 0 30.807780477531043 -61.61960621482092 61.61960621482092 0 4.045259758830001 units box create_box 2 whole Created orthogonal box = (0 -61.6196 0) to (30.8078 61.6196 4.04526) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 61.61960621482092 INF INF units box lattice fcc 4.04525975883 orient x 7 -3 0 orient y 3 7 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.31169 5.31169 4.04526 create_atoms 1 region upper Created 466 atoms group upper type 1 466 atoms in group upper mass 1 26.981538 displace_atoms upper move 3.4270978976387587 0 0.3333333333333333 region lower block INF INF -61.61960621482092 0.0 INF INF units box lattice fcc 4.04525975883 orient x 7 3 0 orient y -3 7 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.31169 5.31169 4.04526 create_atoms 2 region lower Created 466 atoms group lower type 2 466 atoms in group lower displace_atoms lower move -3.4270978976387587 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Mendelev_Kramer_Al__MO_106969701023_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.02262987942 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 = 8 29 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 16 atoms, new total = 916 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 = 8 29 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) = 4.947 | 4.947 | 4.947 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3109.2243 0 -3109.2243 -2133.2297 389 0 -3114.8526 0 -3114.8526 -5475.6954 Loop time of 4.0807 on 1 procs for 389 steps with 916 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3109.22432603 -3114.85259714 -3114.85259714 Force two-norm initial, final = 9.19832 9.63852e-07 Force max component initial, final = 2.43681 1.63868e-07 Final line search alpha, max atom move = 1 1.63868e-07 Iterations, force evaluations = 389 773 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.008 | 4.008 | 4.008 | 0.0 | 98.22 Neigh | 0.002455 | 0.002455 | 0.002455 | 0.0 | 0.06 Comm | 0.038098 | 0.038098 | 0.038098 | 0.0 | 0.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03211 | | | 0.79 Nlocal: 916 ave 916 max 916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7296 ave 7296 max 7296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109907 ave 109907 max 109907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109907 Ave neighs/atom = 119.986 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) = 4.949 | 4.949 | 4.949 Mbytes Step Temp E_pair E_mol TotEng Press Volume 389 0 -3114.8526 0 -3114.8526 -5475.6954 15358.745 1389 0 -3115.0014 0 -3115.0014 -847.64216 15268.786 Loop time of 9.6132 on 1 procs for 1000 steps with 916 atoms 62.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -3114.85259714 -3115.00138803 -3115.00138809 Force two-norm initial, final = 70.5357 0.0224355 Force max component initial, final = 52.3544 0.0206925 Final line search alpha, max atom move = 0.156369 0.00323567 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2665 | 9.2665 | 9.2665 | 0.0 | 96.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047053 | 0.047053 | 0.047053 | 0.0 | 0.49 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2996 | | | 3.12 Nlocal: 916 ave 916 max 916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7427 ave 7427 max 7427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109663 ave 109663 max 109663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109663 Ave neighs/atom = 119.719 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 = 8 29 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) = 5.087 | 5.087 | 5.087 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3115.0014 0 -3115.0014 -847.64216 Loop time of 9.53674e-07 on 1 procs for 0 steps with 916 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: 916 ave 916 max 916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7458 ave 7458 max 7458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109922 ave 109922 max 109922 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 = 109922 Ave neighs/atom = 120.002 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) = 5.087 | 5.087 | 5.087 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -3115.0014 30.733564 123.23921 4.0312773 -847.64216 2.1660667 -2545.9973 0.90471854 -3115.0014 2.4854946 503.23617 Loop time of 0 on 1 procs for 0 steps with 916 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: 916 ave 916 max 916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7458 ave 7458 max 7458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109922 ave 109922 max 109922 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128908 ave 128908 max 128908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128908 Ave neighs/atom = 140.729 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_046.3972/energy.out -3115.00138808872 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_046.3972/numatoms.out 916 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_046.3972/mindistance.out 2.48549456584802 write_dump all cfg output/dump_046.3972/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_046.3972/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:13