LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.05000464022 Lattice spacing in x,y,z = 4.05 4.05 4.05 region whole block 0 25.932682873508185 -51.86941575165659 51.86941575165659 0 4.05000464022 units box create_box 2 whole Created orthogonal box = (0 -51.8694 0) to (25.9327 51.8694 4.05) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 51.86941575165659 INF INF units box lattice fcc 4.05000464022 orient x 5 -4 0 orient y 4 5 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.69254 5.69254 4.05 create_atoms 1 region upper Created 329 atoms group upper type 1 329 atoms in group upper mass 1 26.981538 displace_atoms upper move 2.881405906844782 0 0.3333333333333333 region lower block INF INF -51.86941575165659 0.0 INF INF units box lattice fcc 4.05000464022 orient x 5 4 0 orient y -4 5 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.69254 5.69254 4.05 create_atoms 2 region lower Created 329 atoms group lower type 2 329 atoms in group lower displace_atoms lower move -2.881405906844782 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Mishin_Farkas_Al__MO_651801486679_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.02500232011 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 7 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 10 atoms, new total = 648 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 7 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) = 4.484 | 4.484 | 4.484 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2161.4809 0 -2161.4809 -1285.4295 292 0 -2170.5827 0 -2170.5827 -5687.8348 Loop time of 0.957491 on 1 procs for 292 steps with 648 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 = -2161.48094195 -2170.58270033 -2170.58270033 Force two-norm initial, final = 11.0766 3.77343e-06 Force max component initial, final = 2.83399 1.49747e-06 Final line search alpha, max atom move = 1 1.49747e-06 Iterations, force evaluations = 292 578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93938 | 0.93938 | 0.93938 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010367 | 0.010367 | 0.010367 | 0.0 | 1.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007744 | | | 0.81 Nlocal: 648 ave 648 max 648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5532 ave 5532 max 5532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76848 ave 76848 max 76848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76848 Ave neighs/atom = 118.593 Neighbor list builds = 0 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) = 4.484 | 4.484 | 4.484 Mbytes Step Temp E_pair E_mol TotEng Press Volume 292 0 -2170.5827 0 -2170.5827 -5687.8348 10895.429 1292 0 -2170.6986 0 -2170.6986 -859.34295 10827.907 Loop time of 3.43238 on 1 procs for 1000 steps with 648 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -2170.58270033 -2170.69859768 -2170.69859768 Force two-norm initial, final = 52.6429 0.00515721 Force max component initial, final = 38.1968 0.00326251 Final line search alpha, max atom move = 0.364081 0.00118782 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.259 | 3.259 | 3.259 | 0.0 | 94.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032761 | 0.032761 | 0.032761 | 0.0 | 0.95 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1406 | | | 4.10 Nlocal: 648 ave 648 max 648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5487 ave 5487 max 5487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 77244 ave 77244 max 77244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77244 Ave neighs/atom = 119.204 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 7 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) = 4.622 | 4.622 | 4.622 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2170.6986 0 -2170.6986 -859.34295 Loop time of 0 on 1 procs for 0 steps with 648 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: 648 ave 648 max 648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5517 ave 5517 max 5517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 77270 ave 77270 max 77270 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 = 77270 Ave neighs/atom = 119.244 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) = 4.622 | 4.622 | 4.622 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -2170.6986 25.848191 103.73883 4.0380623 -859.34295 0.24766927 -2578.7578 0.48132158 -2170.6986 2.5123549 329.3473 Loop time of 9.53674e-07 on 1 procs for 0 steps with 648 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: 648 ave 648 max 648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5517 ave 5517 max 5517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 77270 ave 77270 max 77270 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 90240 ave 90240 max 90240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90240 Ave neighs/atom = 139.259 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_077.3196/energy.out -2170.6985976825 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_077.3196/numatoms.out 648 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_077.3196/mindistance.out 2.5123549412735 write_dump all cfg output/dump_077.3196/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_077.3196/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:04