LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.03330186009 Lattice spacing in x,y,z = 4.0333 4.0333 4.0333 region whole block 0 42.87458687953059 -42.87862018139068 42.87862018139068 0 4.03330186009 units box create_box 2 whole Created orthogonal box = (0 -42.8786 0) to (42.8746 42.8786 4.0333) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 42.87862018139068 INF INF units box lattice fcc 4.03330186009 orient x 8 -7 0 orient y 7 8 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.69132 5.69132 4.0333 create_atoms 1 region upper Created 453 atoms group upper type 1 453 atoms in group upper mass 1 26.981538 displace_atoms upper move 4.783565615730593 0 0.3333333333333333 region lower block INF INF -42.87862018139068 0.0 INF INF units box lattice fcc 4.03330186009 orient x 8 7 0 orient y -7 8 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.69132 5.69132 4.0333 create_atoms 2 region lower Created 453 atoms group lower type 2 453 atoms in group lower displace_atoms lower move -4.783565615730593 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Mendelev_Srolovitz_AlFe__MO_577453891941_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.01665093004 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 11 21 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 18 atoms, new total = 888 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 11 21 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) = 4.923 | 4.923 | 4.923 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2965.46 0 -2965.46 6.1168485 197 0 -2981.6901 0 -2981.6901 -8500.4614 Loop time of 1.6545 on 1 procs for 197 steps with 888 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2965.45999832 -2981.69012664 -2981.69012664 Force two-norm initial, final = 21.4581 2.64179e-05 Force max component initial, final = 4.47515 5.59358e-06 Final line search alpha, max atom move = 1 5.59358e-06 Iterations, force evaluations = 197 383 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5927 | 1.5927 | 1.5927 | 0.0 | 96.27 Neigh | 0.002625 | 0.002625 | 0.002625 | 0.0 | 0.16 Comm | 0.042218 | 0.042218 | 0.042218 | 0.0 | 2.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01694 | | | 1.02 Nlocal: 888 ave 888 max 888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6630 ave 6630 max 6630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108141 ave 108141 max 108141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108141 Ave neighs/atom = 121.78 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) = 4.924 | 4.924 | 4.924 Mbytes Step Temp E_pair E_mol TotEng Press Volume 197 0 -2981.6901 0 -2981.6901 -8500.4614 14829.669 1197 0 -2981.8921 0 -2981.8921 -3067.2509 14726.097 Loop time of 8.59358 on 1 procs for 1000 steps with 888 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -2981.69012664 -2981.89214663 -2981.89214663 Force two-norm initial, final = 80.7141 0.00319177 Force max component initial, final = 59.0477 0.00260831 Final line search alpha, max atom move = 1 0.00260831 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1792 | 8.1792 | 8.1792 | 0.0 | 95.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093138 | 0.093138 | 0.093138 | 0.0 | 1.08 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3212 | | | 3.74 Nlocal: 888 ave 888 max 888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6631 ave 6631 max 6631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107984 ave 107984 max 107984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107984 Ave neighs/atom = 121.604 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 11 21 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) = 5.062 | 5.062 | 5.062 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2981.8921 0 -2981.8921 -3067.2509 Loop time of 9.53674e-07 on 1 procs for 0 steps with 888 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 | | 9.537e-07 | | |100.00 Nlocal: 888 ave 888 max 888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6656 ave 6656 max 6656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108972 ave 108972 max 108972 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 = 108972 Ave neighs/atom = 122.716 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) = 5.062 | 5.062 | 5.062 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -2981.8921 42.740689 85.75724 4.01768 -3067.2509 0.28289341 -9202.0917 0.056086046 -2981.8921 2.5869922 285.01421 Loop time of 1.19209e-06 on 1 procs for 0 steps with 888 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: 888 ave 888 max 888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6656 ave 6656 max 6656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108972 ave 108972 max 108972 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128092 ave 128092 max 128092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128092 Ave neighs/atom = 144.248 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_082.3719/energy.out -2981.8921466315 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_082.3719/numatoms.out 888 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_082.3719/mindistance.out 2.58699222430669 write_dump all cfg output/dump_082.3719/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_082.3719/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:10