LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.04999995232 Lattice spacing in x,y,z = 4.05 4.05 4.05 region whole block 0 56.26439749487998 -56.2684474948323 56.2684474948323 0 4.04999995232 units box create_box 2 whole Created orthogonal box = (0 -56.2684 0) to (56.2644 56.2684 4.05) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 56.2684474948323 INF INF units box lattice fcc 4.04999995232 orient x 12 -7 0 orient y 7 12 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.53898 5.53898 4.05 create_atoms 1 region upper Created 774 atoms group upper type 1 774 atoms in group upper mass 1 26.981538 displace_atoms upper move 6.251599795252412 0 0.3333333333333333 region lower block INF INF -56.2684474948323 0.0 INF INF units box lattice fcc 4.04999995232 orient x 12 7 0 orient y -7 12 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.53898 5.53898 4.05 create_atoms 2 region lower Created 774 atoms group lower type 2 774 atoms in group lower displace_atoms lower move -6.251599795252412 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Zope_Mishin_Al__MO_664470114311_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.02499997616 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 13 26 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 24 atoms, new total = 1524 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 13 26 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) = 5.472 | 5.472 | 5.472 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5092.1757 0 -5092.1757 -2305.0856 216 0 -5106.6961 0 -5106.6961 -5675.4927 Loop time of 1.83114 on 1 procs for 216 steps with 1524 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5092.17569952 -5106.69612208 -5106.69612208 Force two-norm initial, final = 11.296 1.8215e-06 Force max component initial, final = 2.25978 2.11148e-07 Final line search alpha, max atom move = 1 2.11148e-07 Iterations, force evaluations = 216 424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8048 | 1.8048 | 1.8048 | 0.0 | 98.56 Neigh | 0.0042622 | 0.0042622 | 0.0042622 | 0.0 | 0.23 Comm | 0.01142 | 0.01142 | 0.01142 | 0.0 | 0.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01062 | | | 0.58 Nlocal: 1524 ave 1524 max 1524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9971 ave 9971 max 9971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 223029 ave 223029 max 223029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223029 Ave neighs/atom = 146.344 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) = 5.472 | 5.472 | 5.472 Mbytes Step Temp E_pair E_mol TotEng Press Volume 216 0 -5106.6961 0 -5106.6961 -5675.4927 25643.873 1216 0 -5106.9707 0 -5106.9707 -830.27325 25485.134 Loop time of 8.77848 on 1 procs for 1000 steps with 1524 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -5106.69612208 -5106.97066744 -5106.97066744 Force two-norm initial, final = 123.389 0.00227339 Force max component initial, final = 92.1407 0.00223523 Final line search alpha, max atom move = 1 0.00223523 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4978 | 8.4978 | 8.4978 | 0.0 | 96.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051349 | 0.051349 | 0.051349 | 0.0 | 0.58 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2294 | | | 2.61 Nlocal: 1524 ave 1524 max 1524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9976 ave 9976 max 9976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 223502 ave 223502 max 223502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223502 Ave neighs/atom = 146.655 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 13 26 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) = 5.61 | 5.61 | 5.61 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5106.9707 0 -5106.9707 -830.27325 Loop time of 0 on 1 procs for 0 steps with 1524 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: 1524 ave 1524 max 1524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9986 ave 9986 max 9986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 223682 ave 223682 max 223682 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 = 223682 Ave neighs/atom = 146.773 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) = 5.61 | 5.61 | 5.61 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -5106.9707 56.125681 112.53689 4.0348776 -830.27325 -0.0036735457 -2490.9561 0.13999751 -5106.9707 2.5166353 1022.4162 Loop time of 0 on 1 procs for 0 steps with 1524 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: 1524 ave 1524 max 1524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9986 ave 9986 max 9986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 223682 ave 223682 max 223682 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264280 ave 264280 max 264280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264280 Ave neighs/atom = 173.412 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_060.5129/energy.out -5106.97066744376 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_060.5129/numatoms.out 1524 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_060.5129/mindistance.out 2.51663530681365 write_dump all cfg output/dump_060.5129/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_060.5129/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:10