LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.04999941587 Lattice spacing in x,y,z = 4.05 4.05 4.05 region whole block 0 71.6518040181496 -71.65585401756547 71.65585401756547 0 4.049999415870001 units box create_box 2 whole Created orthogonal box = (0 -71.6559 0) to (71.6518 71.6559 4.05) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 71.65585401756547 INF INF units box lattice fcc 4.04999941587 orient x 13 -12 0 orient y 12 13 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.72299 5.72299 4.05 create_atoms 1 region upper Created 1254 atoms group upper type 1 1254 atoms in group upper mass 1 26.981538 displace_atoms upper move 7.96131270582936 0 0.3333333333333333 region lower block INF INF -71.65585401756547 0.0 INF INF units box lattice fcc 4.04999941587 orient x 13 12 0 orient y -12 13 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.72299 5.72299 4.05 create_atoms 2 region lower Created 1254 atoms group lower type 2 1254 atoms in group lower displace_atoms lower move -7.96131270582936 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Zope_Mishin_TiAl__MO_117656786760_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.02499970794 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 = 17 33 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 32 atoms, new total = 2476 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 = 17 33 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) = 9.904 | 9.904 | 9.904 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8283.7757 0 -8283.7757 -2455.36 330 0 -8307.2119 0 -8307.2119 -6488.4265 Loop time of 4.3275 on 1 procs for 330 steps with 2476 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 = -8283.77573551 -8307.21188011 -8307.21188011 Force two-norm initial, final = 10.3979 1.6529e-06 Force max component initial, final = 1.65119 1.82984e-07 Final line search alpha, max atom move = 1 1.82984e-07 Iterations, force evaluations = 330 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2556 | 4.2556 | 4.2556 | 0.0 | 98.34 Neigh | 0.013595 | 0.013595 | 0.013595 | 0.0 | 0.31 Comm | 0.025789 | 0.025789 | 0.025789 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03256 | | | 0.75 Nlocal: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15092 ave 15092 max 15092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 361821 ave 361821 max 361821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361821 Ave neighs/atom = 146.131 Neighbor list builds = 2 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) = 9.906 | 9.906 | 9.906 Mbytes Step Temp E_pair E_mol TotEng Press Volume 330 0 -8307.2119 0 -8307.2119 -6488.4265 41587.591 1330 0 -8307.5528 0 -8307.5528 -2236.679 41360.062 Loop time of 13.765 on 1 procs for 1000 steps with 2476 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 = -8307.21188011 -8307.55277356 -8307.552774 Force two-norm initial, final = 175.677 0.0690732 Force max component initial, final = 124.81 0.0430306 Final line search alpha, max atom move = 0.0116927 0.000503143 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.336 | 13.336 | 13.336 | 0.0 | 96.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074838 | 0.074838 | 0.074838 | 0.0 | 0.54 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.354 | | | 2.57 Nlocal: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14885 ave 14885 max 14885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 362165 ave 362165 max 362165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362165 Ave neighs/atom = 146.27 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 = 17 33 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) = 9.418 | 9.418 | 9.418 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8307.5528 0 -8307.5528 -2236.679 Loop time of 0 on 1 procs for 0 steps with 2476 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: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14923 ave 14923 max 14923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 362768 ave 362768 max 362768 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 = 362768 Ave neighs/atom = 146.514 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) = 9.418 | 9.418 | 9.418 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -8307.5528 71.460917 143.31171 4.0386008 -2236.679 -1.6624475 -6707.57 -0.80457695 -8307.5528 2.6031591 302.50552 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2476 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: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14923 ave 14923 max 14923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 362768 ave 362768 max 362768 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 430136 ave 430136 max 430136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 430136 Ave neighs/atom = 173.722 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_085.4188/energy.out -8307.55277399792 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_085.4188/numatoms.out 2476 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_085.4188/mindistance.out 2.60315911363536 write_dump all cfg output/dump_085.4188/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_085.4188/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:18