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 68.99500768363025 -68.99905920998599 68.99905920998599 0 4.05152635574 units box create_box 2 whole Created orthogonal box = (0 -68.9991 0) to (68.995 68.9991 4.05153) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 68.99905920998599 INF INF units box lattice fcc 4.05152635574 orient x 13 -11 0 orient y 11 13 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.70993 5.70993 4.05153 create_atoms 1 region upper Created 1162 atoms group upper type 1 1162 atoms in group upper mass 1 26.981538 displace_atoms upper move 7.663223864666881 0 0.3333333333333333 region lower block INF INF -68.99905920998599 0.0 INF INF units box lattice fcc 4.05152635574 orient x 13 11 0 orient y -11 13 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.70993 5.70993 4.05153 create_atoms 2 region lower Created 1162 atoms group lower type 2 1162 atoms in group lower displace_atoms lower move -7.663223864666881 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 = 18 35 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 32 atoms, new total = 2292 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 = 18 35 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) = 5.616 | 5.616 | 5.616 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7648.1001 0 -7648.1001 3018.5849 346 0 -7680.3631 0 -7680.3631 -4907.5826 Loop time of 5.25679 on 1 procs for 346 steps with 2292 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7648.10011822 -7680.36306232 -7680.36306232 Force two-norm initial, final = 46.256 5.73949e-06 Force max component initial, final = 12.5769 1.59505e-06 Final line search alpha, max atom move = 1 1.59505e-06 Iterations, force evaluations = 346 687 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1673 | 5.1673 | 5.1673 | 0.0 | 98.30 Neigh | 0.0074279 | 0.0074279 | 0.0074279 | 0.0 | 0.14 Comm | 0.046804 | 0.046804 | 0.046804 | 0.0 | 0.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03521 | | | 0.67 Nlocal: 2292 ave 2292 max 2292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13383 ave 13383 max 13383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 257870 ave 257870 max 257870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 257870 Ave neighs/atom = 112.509 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) = 5.616 | 5.616 | 5.616 Mbytes Step Temp E_pair E_mol TotEng Press Volume 346 0 -7680.3631 0 -7680.3631 -4907.5826 38575.317 1346 0 -7680.5207 0 -7680.5207 -2088.2368 38462.751 Loop time of 14.3121 on 1 procs for 1000 steps with 2292 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -7680.36306232 -7680.52073187 -7680.52073196 Force two-norm initial, final = 111.25 0.0209086 Force max component initial, final = 101.566 0.0162823 Final line search alpha, max atom move = 0.0430183 0.000700435 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.548 | 13.548 | 13.548 | 0.0 | 94.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20105 | 0.20105 | 0.20105 | 0.0 | 1.40 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5635 | | | 3.94 Nlocal: 2292 ave 2292 max 2292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13393 ave 13393 max 13393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 258084 ave 258084 max 258084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 258084 Ave neighs/atom = 112.602 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 = 18 35 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) = 5.754 | 5.754 | 5.754 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7680.5207 0 -7680.5207 -2088.2368 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2292 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: 2292 ave 2292 max 2292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13393 ave 13393 max 13393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 258116 ave 258116 max 258116 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 = 258116 Ave neighs/atom = 112.616 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) = 5.754 | 5.754 | 5.754 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -7680.5207 69.017348 137.99812 4.0383961 -2088.2368 -0.41515284 -6263.6193 -0.67604474 -7680.5207 2.5791887 712.92346 Loop time of 0 on 1 procs for 0 steps with 2292 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: 2292 ave 2292 max 2292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13393 ave 13393 max 13393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 258116 ave 258116 max 258116 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 304960 ave 304960 max 304960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 304960 Ave neighs/atom = 133.054 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_080.4727/energy.out -7680.52073195885 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_080.4727/numatoms.out 2292 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_080.4727/mindistance.out 2.57918868175168 write_dump all cfg output/dump_080.4727/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_080.4727/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:19