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 66.0123724641333 -66.01639730951737 66.01639730951737 0 4.02484538406 units box create_box 2 whole Created orthogonal box = (0 -66.0164 0) to (66.0124 66.0164 4.02485) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 66.01639730951737 INF INF units box lattice fcc 4.02484538406 orient x 13 -10 0 orient y 10 13 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.64418 5.64418 4.02485 create_atoms 1 region upper Created 1078 atoms group upper type 1 1078 atoms in group upper mass 1 26.981538 displace_atoms upper move 7.380548760085527 0 0.3333333333333333 region lower block INF INF -66.01639730951737 0.0 INF INF units box lattice fcc 4.02484538406 orient x 13 10 0 orient y -10 13 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.64418 5.64418 4.02485 create_atoms 2 region lower Created 1078 atoms group lower type 2 1078 atoms in group lower displace_atoms lower move -7.380548760085527 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 = 2128 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) = 5.602 | 5.602 | 5.602 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5588.0277 0 -5588.0277 -1489.7468 472 0 -5618.2171 0 -5618.2171 -5624.4382 Loop time of 4.47737 on 1 procs for 472 steps with 2128 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 = -5588.02770463 -5618.21708888 -5618.21708888 Force two-norm initial, final = 19.1553 1.27697e-07 Force max component initial, final = 3.59512 2.78629e-08 Final line search alpha, max atom move = 1 2.78629e-08 Iterations, force evaluations = 472 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3815 | 4.3815 | 4.3815 | 0.0 | 97.86 Neigh | 0.027454 | 0.027454 | 0.027454 | 0.0 | 0.61 Comm | 0.032247 | 0.032247 | 0.032247 | 0.0 | 0.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03618 | | | 0.81 Nlocal: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12862 ave 12862 max 12862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 250699 ave 250699 max 250699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 250699 Ave neighs/atom = 117.81 Neighbor list builds = 5 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) = 5.603 | 5.603 | 5.603 Mbytes Step Temp E_pair E_mol TotEng Press Volume 472 0 -5618.2171 0 -5618.2171 -5624.4382 35079.739 917 0 -5618.5481 0 -5618.5481 -1133.8127 34878.649 Loop time of 4.69154 on 1 procs for 445 steps with 2128 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 = -5618.21708888 -5618.5480883 -5618.5480883 Force two-norm initial, final = 156.287 0.000574407 Force max component initial, final = 121.656 0.000305937 Final line search alpha, max atom move = 1 0.000305937 Iterations, force evaluations = 445 887 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5293 | 4.5293 | 4.5293 | 0.0 | 96.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029414 | 0.029414 | 0.029414 | 0.0 | 0.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1328 | | | 2.83 Nlocal: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12867 ave 12867 max 12867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 250908 ave 250908 max 250908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 250908 Ave neighs/atom = 117.908 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) = 5.741 | 5.741 | 5.741 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5618.5481 0 -5618.5481 -1133.8127 Loop time of 0 on 1 procs for 0 steps with 2128 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: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12882 ave 12882 max 12882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 251060 ave 251060 max 251060 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 = 251060 Ave neighs/atom = 117.979 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) = 5.741 | 5.741 | 5.741 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -5618.5481 65.898289 132.03279 4.0087013 -1133.8127 -0.014029143 -3401.4148 -0.0094319181 -5618.5481 2.5536713 622.37357 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2128 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: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12882 ave 12882 max 12882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 251060 ave 251060 max 251060 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 298252 ave 298252 max 298252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 298252 Ave neighs/atom = 140.156 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_075.1372/energy.out -5618.5480882939 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_075.1372/numatoms.out 2128 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_075.1372/mindistance.out 2.55367130388372 write_dump all cfg output/dump_075.1372/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_075.1372/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:09