LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.05152635574 Lattice spacing in x,y,z = 4.05153 4.05153 4.05153 region whole block 0 67.43083737962823 -67.43488890598397 67.43488890598397 0 4.05152635574 units box create_box 2 whole Created orthogonal box = (0 -67.4349 0) to (67.4308 67.4349 4.05153) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 67.43488890598397 INF INF units box lattice fcc 4.05152635574 orient x 14 -9 0 orient y 9 14 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.59895 5.59895 4.05153 create_atoms 1 region upper Created 1109 atoms group upper type 1 1109 atoms in group upper mass 1 26.981538 displace_atoms upper move 7.489492639691956 0 0.3333333333333333 region lower block INF INF -67.43488890598397 0.0 INF INF units box lattice fcc 4.05152635574 orient x 14 9 0 orient y -9 14 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.59895 5.59895 4.05153 create_atoms 2 region lower Created 1109 atoms group lower type 2 1109 atoms in group lower displace_atoms lower move -7.489492639691956 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Mishin_Mehl_NiAl__MO_109933561507_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.02576317787 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 17 34 2 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 26 atoms, new total = 2192 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 17 34 2 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) = 5.593 | 5.593 | 5.593 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7303.7725 0 -7303.7725 5116.9272 355 0 -7343.4264 0 -7343.4264 -3208.1429 Loop time of 3.60646 on 1 procs for 355 steps with 2192 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7303.77254554 -7343.42643798 -7343.42643798 Force two-norm initial, final = 58.986 3.62811e-06 Force max component initial, final = 11.1953 8.58137e-07 Final line search alpha, max atom move = 1 8.58137e-07 Iterations, force evaluations = 355 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5301 | 3.5301 | 3.5301 | 0.0 | 97.88 Neigh | 0.015845 | 0.015845 | 0.015845 | 0.0 | 0.44 Comm | 0.03195 | 0.03195 | 0.03195 | 0.0 | 0.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02861 | | | 0.79 Nlocal: 2192 ave 2192 max 2192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12903 ave 12903 max 12903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 246201 ave 246201 max 246201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 246201 Ave neighs/atom = 112.318 Neighbor list builds = 3 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) = 5.593 | 5.593 | 5.593 Mbytes Step Temp E_pair E_mol TotEng Press Volume 355 0 -7343.4264 0 -7343.4264 -3208.1429 36846.129 1355 0 -7343.4953 0 -7343.4953 -1127.0118 36767.384 Loop time of 10.7383 on 1 procs for 1000 steps with 2192 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -7343.42643798 -7343.49534553 -7343.49534553 Force two-norm initial, final = 78.0301 0.0131282 Force max component initial, final = 66.0311 0.0115231 Final line search alpha, max atom move = 0.368891 0.00425076 Iterations, force evaluations = 1000 1999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.288 | 10.288 | 10.288 | 0.0 | 95.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080425 | 0.080425 | 0.080425 | 0.0 | 0.75 Output | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3698 | | | 3.44 Nlocal: 2192 ave 2192 max 2192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12918 ave 12918 max 12918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 246295 ave 246295 max 246295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 246295 Ave neighs/atom = 112.361 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 17 34 2 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) = 5.731 | 5.731 | 5.731 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7343.4953 0 -7343.4953 -1127.0118 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2192 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: 2192 ave 2192 max 2192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12918 ave 12918 max 12918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 246303 ave 246303 max 246303 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 = 246303 Ave neighs/atom = 112.365 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) = 5.731 | 5.731 | 5.731 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -7343.4953 67.420873 134.86978 4.0434653 -1127.0118 -0.50205539 -3380.4926 -0.04073705 -7343.4953 2.5945141 1042.8889 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2192 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: 2192 ave 2192 max 2192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12918 ave 12918 max 12918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 246303 ave 246303 max 246303 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 290924 ave 290924 max 290924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 290924 Ave neighs/atom = 132.721 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_065.4705/energy.out -7343.49534552779 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_065.4705/numatoms.out 2192 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_065.4705/mindistance.out 2.59451405019573 write_dump all cfg output/dump_065.4705/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_065.4705/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:14