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 42.0206194605602 -42.02464430594426 42.02464430594426 0 4.02484538406 units box create_box 2 whole Created orthogonal box = (0 -42.0246 0) to (42.0206 42.0246 4.02485) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 42.02464430594426 INF INF units box lattice fcc 4.02484538406 orient x 10 -3 0 orient y 3 10 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.01163 5.01163 4.02485 create_atoms 1 region upper Created 438 atoms group upper type 1 438 atoms in group upper mass 1 26.981538 displace_atoms upper move 4.698137929009748 0 0.3333333333333333 region lower block INF INF -42.02464430594426 0.0 INF INF units box lattice fcc 4.02484538406 orient x 10 3 0 orient y -3 10 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.01163 5.01163 4.02485 create_atoms 2 region lower Created 438 atoms group lower type 2 438 atoms in group lower displace_atoms lower move -4.698137929009748 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 = 11 21 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 20 atoms, new total = 856 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 = 11 21 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) = 4.904 | 4.904 | 4.904 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2241.3883 0 -2241.3883 -2571.9902 474 0 -2255.0236 0 -2255.0236 -7339.5075 Loop time of 2.71185 on 1 procs for 474 steps with 856 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2241.38828534 -2255.0236179 -2255.0236179 Force two-norm initial, final = 14.1696 6.23088e-06 Force max component initial, final = 3.75987 1.23741e-06 Final line search alpha, max atom move = 1 1.23741e-06 Iterations, force evaluations = 474 935 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6408 | 2.6408 | 2.6408 | 0.0 | 97.38 Neigh | 0.004437 | 0.004437 | 0.004437 | 0.0 | 0.16 Comm | 0.022297 | 0.022297 | 0.022297 | 0.0 | 0.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04431 | | | 1.63 Nlocal: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6494 ave 6494 max 6494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 101238 ave 101238 max 101238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101238 Ave neighs/atom = 118.269 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) = 4.906 | 4.906 | 4.906 Mbytes Step Temp E_pair E_mol TotEng Press Volume 474 0 -2255.0236 0 -2255.0236 -7339.5075 14214.962 1474 0 -2255.2946 0 -2255.2946 -881.91699 14097.102 Loop time of 6.22593 on 1 procs for 1000 steps with 856 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -2255.0236179 -2255.29456199 -2255.29456219 Force two-norm initial, final = 90.7852 0.043178 Force max component initial, final = 67.0164 0.0338687 Final line search alpha, max atom move = 0.0884702 0.00299637 Iterations, force evaluations = 1000 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9698 | 5.9698 | 5.9698 | 0.0 | 95.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058398 | 0.058398 | 0.058398 | 0.0 | 0.94 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1977 | | | 3.18 Nlocal: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6484 ave 6484 max 6484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 101221 ave 101221 max 101221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101221 Ave neighs/atom = 118.249 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 = 11 21 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) = 5.044 | 5.044 | 5.044 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2255.2946 0 -2255.2946 -881.91699 Loop time of 1.19209e-06 on 1 procs for 0 steps with 856 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 | | 1.192e-06 | | |100.00 Nlocal: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6509 ave 6509 max 6509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 101339 ave 101339 max 101339 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 = 101339 Ave neighs/atom = 118.387 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) = 5.044 | 5.044 | 5.044 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -2255.2946 41.874729 84.049289 4.0053808 -881.91699 -3.8359086 -2640.5949 -1.3202132 -2255.2946 2.59565 721.05947 Loop time of 9.53674e-07 on 1 procs for 0 steps with 856 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: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6509 ave 6509 max 6509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 101339 ave 101339 max 101339 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119320 ave 119320 max 119320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119320 Ave neighs/atom = 139.393 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_033.3985/energy.out -2255.29456218748 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_033.3985/numatoms.out 856 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_033.3985/mindistance.out 2.59565003488553 write_dump all cfg output/dump_033.3985/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_033.3985/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:09