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 16.704871109689815 -50.11866485542518 50.11866485542518 0 4.05152635574 units box create_box 2 whole Created orthogonal box = (0 -50.1187 0) to (16.7049 50.1187 4.05153) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 50.11866485542518 INF INF units box lattice fcc 4.05152635574 orient x 4 -1 0 orient y 1 4 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.9132 4.9132 4.05153 create_atoms 1 region upper Created 206 atoms group upper type 1 206 atoms in group upper mass 1 26.981538 displace_atoms upper move 1.8553975315279474 0 0.3333333333333333 region lower block INF INF -50.11866485542518 0.0 INF INF units box lattice fcc 4.05152635574 orient x 4 1 0 orient y -1 4 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.9132 4.9132 4.05153 create_atoms 2 region lower Created 206 atoms group lower type 2 206 atoms in group lower displace_atoms lower move -1.8553975315279474 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 = 5 26 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 8 atoms, new total = 404 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 = 5 26 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) = 4.406 | 4.406 | 4.406 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1331.867 0 -1331.867 16859.967 183 0 -1351.7074 0 -1351.7074 787.72657 Loop time of 0.380177 on 1 procs for 183 steps with 404 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1331.86698366 -1351.70737103 -1351.70737103 Force two-norm initial, final = 56.269 1.30898e-05 Force max component initial, final = 19.1237 2.56328e-06 Final line search alpha, max atom move = 1 2.56328e-06 Iterations, force evaluations = 183 362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37086 | 0.37086 | 0.37086 | 0.0 | 97.55 Neigh | 0.001281 | 0.001281 | 0.001281 | 0.0 | 0.34 Comm | 0.004905 | 0.004905 | 0.004905 | 0.0 | 1.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003134 | | | 0.82 Nlocal: 404 ave 404 max 404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4151 ave 4151 max 4151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46505 ave 46505 max 46505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46505 Ave neighs/atom = 115.111 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) = 4.406 | 4.406 | 4.406 Mbytes Step Temp E_pair E_mol TotEng Press Volume 183 0 -1351.7074 0 -1351.7074 787.72657 6784.0851 1070 0 -1351.7075 0 -1351.7075 617.20936 6785.2791 Loop time of 1.84818 on 1 procs for 887 steps with 404 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1351.70737103 -1351.70754662 -1351.70754662 Force two-norm initial, final = 1.40335 0.000607712 Force max component initial, final = 1.36912 0.000329776 Final line search alpha, max atom move = 1 0.000329776 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7366 | 1.7366 | 1.7366 | 0.0 | 93.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021651 | 0.021651 | 0.021651 | 0.0 | 1.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.08991 | | | 4.86 Nlocal: 404 ave 404 max 404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4206 ave 4206 max 4206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46530 ave 46530 max 46530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46530 Ave neighs/atom = 115.173 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 = 5 26 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) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1351.7075 0 -1351.7075 617.20936 Loop time of 1.19209e-06 on 1 procs for 0 steps with 404 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: 404 ave 404 max 404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4206 ave 4206 max 4206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46530 ave 46530 max 46530 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 = 46530 Ave neighs/atom = 115.173 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) = 4.544 | 4.544 | 4.544 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -1351.7075 16.709537 100.23733 4.051108 617.20936 -0.074954434 1851.7809 -0.07786045 -1351.7075 2.6924095 244.60432 Loop time of 0 on 1 procs for 0 steps with 404 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: 404 ave 404 max 404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4206 ave 4206 max 4206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46530 ave 46530 max 46530 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 53368 ave 53368 max 53368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53368 Ave neighs/atom = 132.099 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_028.0725/energy.out -1351.70754662073 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_028.0725/numatoms.out 404 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_028.0725/mindistance.out 2.69240945453111 write_dump all cfg output/dump_028.0725/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_028.0725/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:02