LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.04527051747 Lattice spacing in x,y,z = 4.04527 4.04527 4.04527 region whole block 0 50.687094302626825 -50.6911395731443 50.6911395731443 0 4.0452705174700005 units box create_box 2 whole Created orthogonal box = (0 -50.6911 0) to (50.6871 50.6911 4.04527) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 50.6911395731443 INF INF units box lattice fcc 4.04527051747 orient x 11 -6 0 orient y 6 11 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.48841 5.48841 4.04527 create_atoms 1 region upper Created 630 atoms group upper type 1 630 atoms in group upper mass 1 26.981538 displace_atoms upper move 5.63848383876375 0 0.3333333333333333 region lower block INF INF -50.6911395731443 0.0 INF INF units box lattice fcc 4.04527051747 orient x 11 6 0 orient y -6 11 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.48841 5.48841 4.04527 create_atoms 2 region lower Created 630 atoms group lower type 2 630 atoms in group lower displace_atoms lower move -5.63848383876375 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Mendelev_Asta_AlMg__MO_658278549784_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.02263525874 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 11 22 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 22 atoms, new total = 1238 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 11 22 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) = 5.419 | 5.419 | 5.419 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4193.4052 0 -4193.4052 -697.74886 238 0 -4208.2367 0 -4208.2367 -5799.0985 Loop time of 2.25917 on 1 procs for 238 steps with 1238 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 = -4193.40520545 -4208.23672917 -4208.23672917 Force two-norm initial, final = 19.9706 1.48659e-05 Force max component initial, final = 4.13841 1.81256e-06 Final line search alpha, max atom move = 1 1.81256e-06 Iterations, force evaluations = 238 459 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2173 | 2.2173 | 2.2173 | 0.0 | 98.15 Neigh | 0.011337 | 0.011337 | 0.011337 | 0.0 | 0.50 Comm | 0.018846 | 0.018846 | 0.018846 | 0.0 | 0.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01171 | | | 0.52 Nlocal: 1238 ave 1238 max 1238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10830 ave 10830 max 10830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 224186 ave 224186 max 224186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224186 Ave neighs/atom = 181.087 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) = 5.419 | 5.419 | 5.419 Mbytes Step Temp E_pair E_mol TotEng Press Volume 238 0 -4208.2367 0 -4208.2367 -5799.0985 20787.727 1238 0 -4208.4782 0 -4208.4782 -854.64803 20657.985 Loop time of 9.90774 on 1 procs for 1000 steps with 1238 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 = -4208.23672917 -4208.47817198 -4208.47817198 Force two-norm initial, final = 102.713 0.00593612 Force max component initial, final = 81.4198 0.00474658 Final line search alpha, max atom move = 0.911063 0.00432443 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5677 | 9.5677 | 9.5677 | 0.0 | 96.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069426 | 0.069426 | 0.069426 | 0.0 | 0.70 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2706 | | | 2.73 Nlocal: 1238 ave 1238 max 1238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10852 ave 10852 max 10852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 222283 ave 222283 max 222283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222283 Ave neighs/atom = 179.55 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 11 22 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) = 5.557 | 5.557 | 5.557 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4208.4782 0 -4208.4782 -854.64803 Loop time of 0 on 1 procs for 0 steps with 1238 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: 1238 ave 1238 max 1238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10858 ave 10858 max 10858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 228305 ave 228305 max 228305 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 = 228305 Ave neighs/atom = 184.414 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) = 5.557 | 5.557 | 5.557 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -4208.4782 50.599289 101.38228 4.0269987 -854.64803 -0.13554772 -2563.4421 -0.36646894 -4208.4782 2.4714883 832.32083 Loop time of 0 on 1 procs for 0 steps with 1238 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: 1238 ave 1238 max 1238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10858 ave 10858 max 10858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 228305 ave 228305 max 228305 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 265236 ave 265236 max 265236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 265236 Ave neighs/atom = 214.246 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_057.2209/energy.out -4208.47817198326 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_057.2209/numatoms.out 1238 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_057.2209/mindistance.out 2.47148834328533 write_dump all cfg output/dump_057.2209/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_057.2209/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:12