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 66.62304571371239 -66.62707055909645 66.62707055909645 0 4.02484538406 units box create_box 2 whole Created orthogonal box = (0 -66.6271 0) to (66.623 66.6271 4.02485) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 66.62707055909645 INF INF units box lattice fcc 4.02484538406 orient x 15 -7 0 orient y 7 15 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.3493 5.3493 4.02485 create_atoms 1 region upper Created 1098 atoms group upper type 1 1098 atoms in group upper mass 1 26.981538 displace_atoms upper move 7.448825410761081 0 0.3333333333333333 region lower block INF INF -66.62707055909645 0.0 INF INF units box lattice fcc 4.02484538406 orient x 15 7 0 orient y -7 15 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.3493 5.3493 4.02485 create_atoms 2 region lower Created 1098 atoms group lower type 2 1098 atoms in group lower displace_atoms lower move -7.448825410761081 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 = 16 32 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 28 atoms, new total = 2168 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 = 16 32 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) = 5.611 | 5.611 | 5.611 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5700.8356 0 -5700.8356 -1619.9087 286 0 -5720.4376 0 -5720.4376 -3878.1022 Loop time of 3.34714 on 1 procs for 286 steps with 2168 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5700.83556377 -5720.43763649 -5720.43763649 Force two-norm initial, final = 17.1981 4.4607e-05 Force max component initial, final = 3.55617 1.22606e-05 Final line search alpha, max atom move = 1 1.22606e-05 Iterations, force evaluations = 286 565 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2908 | 3.2908 | 3.2908 | 0.0 | 98.32 Neigh | 0.006851 | 0.006851 | 0.006851 | 0.0 | 0.20 Comm | 0.027241 | 0.027241 | 0.027241 | 0.0 | 0.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02229 | | | 0.67 Nlocal: 2168 ave 2168 max 2168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13067 ave 13067 max 13067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 254608 ave 254608 max 254608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254608 Ave neighs/atom = 117.439 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) = 5.611 | 5.611 | 5.611 Mbytes Step Temp E_pair E_mol TotEng Press Volume 286 0 -5720.4376 0 -5720.4376 -3878.1022 35731.759 1286 0 -5720.6346 0 -5720.6346 -381.9643 35571.797 Loop time of 12.827 on 1 procs for 1000 steps with 2168 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -5720.43763649 -5720.63461232 -5720.6346124 Force two-norm initial, final = 123.174 0.0193412 Force max component initial, final = 90.1587 0.01743 Final line search alpha, max atom move = 0.0352659 0.000614685 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.365 | 12.365 | 12.365 | 0.0 | 96.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084134 | 0.084134 | 0.084134 | 0.0 | 0.66 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3782 | | | 2.95 Nlocal: 2168 ave 2168 max 2168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13072 ave 13072 max 13072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 254513 ave 254513 max 254513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254513 Ave neighs/atom = 117.395 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 = 16 32 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) = 5.749 | 5.749 | 5.749 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5720.6346 0 -5720.6346 -381.9643 Loop time of 0 on 1 procs for 0 steps with 2168 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: 2168 ave 2168 max 2168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13077 ave 13077 max 13077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 254587 ave 254587 max 254587 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 = 254587 Ave neighs/atom = 117.429 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) = 5.749 | 5.749 | 5.749 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -5720.6346 66.496743 133.25414 4.0144377 -381.9643 -0.14484574 -1144.965 -0.78302962 -5720.6346 2.5294927 1219.1686 Loop time of 0 on 1 procs for 0 steps with 2168 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: 2168 ave 2168 max 2168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13077 ave 13077 max 13077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 254587 ave 254587 max 254587 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 302540 ave 302540 max 302540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 302540 Ave neighs/atom = 139.548 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_050.0338/energy.out -5720.63461240319 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_050.0338/numatoms.out 2168 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_050.0338/mindistance.out 2.52949272673178 write_dump all cfg output/dump_050.0338/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_050.0338/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:16