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 61.74837454837413 -61.7524198188916 61.7524198188916 0 4.0452705174700005 units box create_box 2 whole Created orthogonal box = (0 -61.7524 0) to (61.7484 61.7524 4.04527) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 61.7524198188916 INF INF units box lattice fcc 4.04527051747 orient x 13 -8 0 orient y 8 13 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.5653 5.5653 4.04527 create_atoms 1 region upper Created 934 atoms group upper type 1 934 atoms in group upper mass 1 26.981538 displace_atoms upper move 6.868951885113186 0 0.3333333333333333 region lower block INF INF -61.7524198188916 0.0 INF INF units box lattice fcc 4.04527051747 orient x 13 8 0 orient y -8 13 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.5653 5.5653 4.04527 create_atoms 2 region lower Created 934 atoms group lower type 2 934 atoms in group lower displace_atoms lower move -6.868951885113186 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 = 13 27 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 = 1840 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 = 13 27 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) = 9.775 | 9.775 | 9.775 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6238.7897 0 -6238.7897 -843.639 238 0 -6255.8487 0 -6255.8487 -4840.5298 Loop time of 3.96595 on 1 procs for 238 steps with 1840 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6238.78967286 -6255.84867517 -6255.84867517 Force two-norm initial, final = 22.5568 3.56365e-05 Force max component initial, final = 4.99619 5.7556e-06 Final line search alpha, max atom move = 1 5.7556e-06 Iterations, force evaluations = 238 459 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9064 | 3.9064 | 3.9064 | 0.0 | 98.50 Neigh | 0.014226 | 0.014226 | 0.014226 | 0.0 | 0.36 Comm | 0.027967 | 0.027967 | 0.027967 | 0.0 | 0.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0174 | | | 0.44 Nlocal: 1840 ave 1840 max 1840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14185 ave 14185 max 14185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 332180 ave 332180 max 332180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332180 Ave neighs/atom = 180.533 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) = 9.775 | 9.775 | 9.775 Mbytes Step Temp E_pair E_mol TotEng Press Volume 238 0 -6255.8487 0 -6255.8487 -4840.5298 30850.135 1238 0 -6256.0737 0 -6256.0737 -997.33346 30700.608 Loop time of 16.8243 on 1 procs for 1000 steps with 1840 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -6255.84867517 -6256.07367629 -6256.07367631 Force two-norm initial, final = 118.896 0.00985641 Force max component initial, final = 97.3758 0.00781731 Final line search alpha, max atom move = 0.0792123 0.000619227 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.31 | 16.31 | 16.31 | 0.0 | 96.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096596 | 0.096596 | 0.096596 | 0.0 | 0.57 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.418 | | | 2.48 Nlocal: 1840 ave 1840 max 1840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13528 ave 13528 max 13528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 333744 ave 333744 max 333744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333744 Ave neighs/atom = 181.383 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 = 13 27 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) = 9.279 | 9.279 | 9.279 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6256.0737 0 -6256.0737 -997.33346 Loop time of 0 on 1 procs for 0 steps with 1840 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: 1840 ave 1840 max 1840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13575 ave 13575 max 13575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 338134 ave 338134 max 338134 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 = 338134 Ave neighs/atom = 183.768 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) = 9.279 | 9.279 | 9.279 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -6256.0737 61.688989 123.50484 4.0295388 -997.33346 0.13038686 -2991.7244 -0.40637645 -6256.0737 2.4873608 1022.0531 Loop time of 0 on 1 procs for 0 steps with 1840 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: 1840 ave 1840 max 1840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13575 ave 13575 max 13575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 338134 ave 338134 max 338134 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 394288 ave 394288 max 394288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 394288 Ave neighs/atom = 214.287 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_063.2150/energy.out -6256.07367631031 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_063.2150/numatoms.out 1840 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_063.2150/mindistance.out 2.48736083943582 write_dump all cfg output/dump_063.2150/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_063.2150/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:21