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 47.42190017430819 -47.42595170066393 47.42595170066393 0 4.05152635574 units box create_box 2 whole Created orthogonal box = (0 -47.426 0) to (47.4219 47.426 4.05153) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 47.42595170066393 INF INF units box lattice fcc 4.05152635574 orient x 11 -4 0 orient y 4 11 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.19218 5.19218 4.05153 create_atoms 1 region upper Created 550 atoms group upper type 1 550 atoms in group upper mass 1 26.981538 displace_atoms upper move 5.267114959823831 0 0.3333333333333333 region lower block INF INF -47.42595170066393 0.0 INF INF units box lattice fcc 4.05152635574 orient x 11 4 0 orient y -4 11 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.19218 5.19218 4.05153 create_atoms 2 region lower Created 550 atoms group lower type 2 550 atoms in group lower displace_atoms lower move -5.267114959823831 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 = 12 24 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 = 1074 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 = 12 24 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) = 4.947 | 4.947 | 4.947 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3572.0474 0 -3572.0474 2897.7891 267 0 -3589.2692 0 -3589.2692 -7091.5073 Loop time of 1.73823 on 1 procs for 267 steps with 1074 atoms 88.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3572.04738062 -3589.26917504 -3589.26917504 Force two-norm initial, final = 31.8701 1.49847e-05 Force max component initial, final = 10.3575 3.86475e-06 Final line search alpha, max atom move = 1 3.86475e-06 Iterations, force evaluations = 267 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7092 | 1.7092 | 1.7092 | 0.0 | 98.33 Neigh | 0.0030758 | 0.0030758 | 0.0030758 | 0.0 | 0.18 Comm | 0.014314 | 0.014314 | 0.014314 | 0.0 | 0.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01167 | | | 0.67 Nlocal: 1074 ave 1074 max 1074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7229 ave 7229 max 7229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 120071 ave 120071 max 120071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120071 Ave neighs/atom = 111.798 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) = 4.947 | 4.947 | 4.947 Mbytes Step Temp E_pair E_mol TotEng Press Volume 267 0 -3589.2692 0 -3589.2692 -7091.5073 18223.998 1267 0 -3589.4566 0 -3589.4566 -1914.2621 18124.131 Loop time of 6.19278 on 1 procs for 1000 steps with 1074 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -3589.26917504 -3589.4565827 -3589.45658278 Force two-norm initial, final = 96.0308 0.0392585 Force max component initial, final = 68.112 0.0367528 Final line search alpha, max atom move = 0.0283681 0.00104261 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9149 | 5.9149 | 5.9149 | 0.0 | 95.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047666 | 0.047666 | 0.047666 | 0.0 | 0.77 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2302 | | | 3.72 Nlocal: 1074 ave 1074 max 1074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7185 ave 7185 max 7185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 120389 ave 120389 max 120389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120389 Ave neighs/atom = 112.094 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 = 12 24 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) = 5.085 | 5.085 | 5.085 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3589.4566 0 -3589.4566 -1914.2621 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1074 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: 1074 ave 1074 max 1074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7223 ave 7223 max 7223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 120451 ave 120451 max 120451 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 = 120451 Ave neighs/atom = 112.152 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) = 5.085 | 5.085 | 5.085 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -3589.4566 47.307189 94.851903 4.0390943 -1914.2621 0.66924637 -5740.2165 -3.2389836 -3589.4566 2.6147539 898.388 Loop time of 0 on 1 procs for 0 steps with 1074 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: 1074 ave 1074 max 1074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7223 ave 7223 max 7223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 120451 ave 120451 max 120451 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 141512 ave 141512 max 141512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141512 Ave neighs/atom = 131.762 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_039.9662/energy.out -3589.45658277845 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_039.9662/numatoms.out 1074 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_039.9662/mindistance.out 2.61475388590799 write_dump all cfg output/dump_039.9662/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_039.9662/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:08