LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.04999986291 Lattice spacing in x,y,z = 4.05 4.05 4.05 region whole block 0 24.635187413821875 -49.27442482750666 49.27442482750666 0 4.04999986291 units box create_box 2 whole Created orthogonal box = (0 -49.2744 0) to (24.6352 49.2744 4.05) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 49.27442482750666 INF INF units box lattice fcc 4.04999986291 orient x 6 -1 0 orient y 1 6 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.66071 4.66071 4.05 create_atoms 1 region upper Created 298 atoms group upper type 1 298 atoms in group upper mass 1 26.981538 displace_atoms upper move 2.7372431386341987 0 0.3333333333333333 region lower block INF INF -49.27442482750666 0.0 INF INF units box lattice fcc 4.04999986291 orient x 6 1 0 orient y -1 6 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.66071 4.66071 4.05 create_atoms 2 region lower Created 298 atoms group lower type 2 298 atoms in group lower displace_atoms lower move -2.7372431386341987 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Mishin_NiAl__MO_101214310689_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.02499993146 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 6 23 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 = 586 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 6 23 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) = 4.471 | 4.471 | 4.471 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1957.6743 0 -1957.6743 -220.83831 293 0 -1962.7785 0 -1962.7785 -2433.65 Loop time of 1.98474 on 1 procs for 293 steps with 586 atoms 62.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1957.67431648 -1962.77850963 -1962.77850963 Force two-norm initial, final = 7.93794 6.35967e-06 Force max component initial, final = 2.54769 8.16747e-07 Final line search alpha, max atom move = 1 8.16747e-07 Iterations, force evaluations = 293 583 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9501 | 1.9501 | 1.9501 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026675 | 0.026675 | 0.026675 | 0.0 | 1.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007942 | | | 0.40 Nlocal: 586 ave 586 max 586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5274 ave 5274 max 5274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87608 ave 87608 max 87608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87608 Ave neighs/atom = 149.502 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) = 4.474 | 4.474 | 4.474 Mbytes Step Temp E_pair E_mol TotEng Press Volume 293 0 -1962.7785 0 -1962.7785 -2433.65 9832.4657 718 0 -1962.81 0 -1962.81 176.77488 9799.7769 Loop time of 2.12568 on 1 procs for 425 steps with 586 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1962.77850963 -1962.81002929 -1962.81002929 Force two-norm initial, final = 25.5356 0.00077711 Force max component initial, final = 20.208 0.000695688 Final line search alpha, max atom move = 1 0.000695688 Iterations, force evaluations = 425 849 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0463 | 2.0463 | 2.0463 | 0.0 | 96.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015426 | 0.015426 | 0.015426 | 0.0 | 0.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.064 | | | 3.01 Nlocal: 586 ave 586 max 586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5676 ave 5676 max 5676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87388 ave 87388 max 87388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87388 Ave neighs/atom = 149.126 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 6 23 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) = 4.612 | 4.612 | 4.612 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1962.81 0 -1962.81 176.77488 Loop time of 0 on 1 procs for 0 steps with 586 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: 586 ave 586 max 586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5687 ave 5687 max 5687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87498 ave 87498 max 87498 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 = 87498 Ave neighs/atom = 149.314 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) = 4.612 | 4.612 | 4.612 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -1962.81 24.61171 98.54885 4.0403858 176.77488 -0.027411685 530.2386 0.11346885 -1962.81 2.5483838 400.20489 Loop time of 0 on 1 procs for 0 steps with 586 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: 586 ave 586 max 586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5687 ave 5687 max 5687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87498 ave 87498 max 87498 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 101584 ave 101584 max 101584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101584 Ave neighs/atom = 173.352 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_018.9246/energy.out -1962.8100292894 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_018.9246/numatoms.out 586 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_018.9246/mindistance.out 2.5483838370772 write_dump all cfg output/dump_018.9246/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_018.9246/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:04