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 48.78683780111289 -48.790889327468626 48.790889327468626 0 4.05152635574 units box create_box 2 whole Created orthogonal box = (0 -48.7909 0) to (48.7868 48.7909 4.05153) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 48.790889327468626 INF INF units box lattice fcc 4.05152635574 orient x 12 -1 0 orient y 1 12 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.37399 4.37399 4.05153 create_atoms 1 region upper Created 582 atoms group upper type 1 582 atoms in group upper mass 1 26.981538 displace_atoms upper move 5.418717560456534 0 0.3333333333333333 region lower block INF INF -48.790889327468626 0.0 INF INF units box lattice fcc 4.05152635574 orient x 12 1 0 orient y -1 12 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.37399 4.37399 4.05153 create_atoms 2 region lower Created 582 atoms group lower type 2 582 atoms in group lower displace_atoms lower move -5.418717560456534 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 = 13 25 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 22 atoms, new total = 1142 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 = 13 25 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) = 4.964 | 4.964 | 4.964 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3797.8062 0 -3797.8062 5020.0366 319 0 -3821.7977 0 -3821.7977 -6650.5517 Loop time of 2.18197 on 1 procs for 319 steps with 1142 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3797.80624632 -3821.79769199 -3821.79769199 Force two-norm initial, final = 53.9266 1.30367e-05 Force max component initial, final = 16.8287 2.74721e-06 Final line search alpha, max atom move = 1 2.74721e-06 Iterations, force evaluations = 319 635 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1369 | 2.1369 | 2.1369 | 0.0 | 97.93 Neigh | 0.010134 | 0.010134 | 0.010134 | 0.0 | 0.46 Comm | 0.019331 | 0.019331 | 0.019331 | 0.0 | 0.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01562 | | | 0.72 Nlocal: 1142 ave 1142 max 1142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7605 ave 7605 max 7605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128676 ave 128676 max 128676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128676 Ave neighs/atom = 112.676 Neighbor list builds = 3 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) = 4.964 | 4.964 | 4.964 Mbytes Step Temp E_pair E_mol TotEng Press Volume 319 0 -3821.7977 0 -3821.7977 -6650.5517 19288.127 1319 0 -3821.9238 0 -3821.9238 -2513.6334 19203.062 Loop time of 7.10448 on 1 procs for 1000 steps with 1142 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -3821.79769199 -3821.92379927 -3821.92379936 Force two-norm initial, final = 79.8667 0.0305236 Force max component initial, final = 59.4104 0.0190183 Final line search alpha, max atom move = 0.0240348 0.000457102 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.76 | 6.76 | 6.76 | 0.0 | 95.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053996 | 0.053996 | 0.053996 | 0.0 | 0.76 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2905 | | | 4.09 Nlocal: 1142 ave 1142 max 1142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7599 ave 7599 max 7599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128630 ave 128630 max 128630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128630 Ave neighs/atom = 112.636 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 = 13 25 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) = 5.102 | 5.102 | 5.102 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3821.9238 0 -3821.9238 -2513.6334 Loop time of 0 on 1 procs for 0 steps with 1142 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: 1142 ave 1142 max 1142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7604 ave 7604 max 7604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128733 ave 128733 max 128733 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 = 128733 Ave neighs/atom = 112.726 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) = 5.102 | 5.102 | 5.102 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -3821.9238 48.656748 97.581779 4.0444426 -2513.6334 -1.5825337 -7538.5914 -0.72623361 -3821.9238 2.6261502 304.83175 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1142 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: 1142 ave 1142 max 1142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7604 ave 7604 max 7604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128733 ave 128733 max 128733 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151316 ave 151316 max 151316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151316 Ave neighs/atom = 132.501 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_009.5273/energy.out -3821.9237993636 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_009.5273/numatoms.out 1142 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_009.5273/mindistance.out 2.62615018819105 write_dump all cfg output/dump_009.5273/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_009.5273/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:09