LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.05001024902 Lattice spacing in x,y,z = 4.05001 4.05001 4.05001 region whole block 0 57.98732204990367 -57.991372060152685 57.991372060152685 0 4.05001024902 units box create_box 2 whole Created orthogonal box = (0 -57.9914 0) to (57.9873 57.9914 4.05001) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 57.991372060152685 INF INF units box lattice fcc 4.05001024902 orient x 14 -3 0 orient y 3 14 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.8087 4.8087 4.05001 create_atoms 1 region upper Created 822 atoms group upper type 1 822 atoms in group upper mass 1 26.981538 displace_atoms upper move 6.44301947847436 0 0.3333333333333333 region lower block INF INF -57.991372060152685 0.0 INF INF units box lattice fcc 4.05001024902 orient x 14 3 0 orient y -3 14 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.8087 4.8087 4.05001 create_atoms 2 region lower Created 822 atoms group lower type 2 822 atoms in group lower displace_atoms lower move -6.44301947847436 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Sturgeon_Laird_Al__MO_120808805541_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.02500512451 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 = 7.58441 ghost atom cutoff = 7.58441 binsize = 3.79221, bins = 16 31 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 24 atoms, new total = 1620 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 = 7.58441 ghost atom cutoff = 7.58441 binsize = 3.79221, bins = 16 31 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) = 5.083 | 5.083 | 5.083 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5454.2325 0 -5454.2325 1126.4723 397 0 -5473.6309 0 -5473.6309 -4901.8735 Loop time of 2.78664 on 1 procs for 397 steps with 1620 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5454.23246003 -5473.63087128 -5473.63087128 Force two-norm initial, final = 24.2886 1.18094e-05 Force max component initial, final = 5.47636 1.98206e-06 Final line search alpha, max atom move = 1 1.98206e-06 Iterations, force evaluations = 397 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7252 | 2.7252 | 2.7252 | 0.0 | 97.79 Neigh | 0.0075672 | 0.0075672 | 0.0075672 | 0.0 | 0.27 Comm | 0.029403 | 0.029403 | 0.029403 | 0.0 | 1.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02451 | | | 0.88 Nlocal: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9920 ave 9920 max 9920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 145273 ave 145273 max 145273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 145273 Ave neighs/atom = 89.6747 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) = 5.083 | 5.083 | 5.083 Mbytes Step Temp E_pair E_mol TotEng Press Volume 397 0 -5473.6309 0 -5473.6309 -4901.8735 27238.46 1397 0 -5473.8761 0 -5473.8761 -430.61299 27076.553 Loop time of 7.34208 on 1 procs for 1000 steps with 1620 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -5473.63087128 -5473.87613898 -5473.87613905 Force two-norm initial, final = 115.135 0.0106941 Force max component initial, final = 84.5814 0.00941015 Final line search alpha, max atom move = 0.0322795 0.000303755 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9554 | 6.9554 | 6.9554 | 0.0 | 94.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074449 | 0.074449 | 0.074449 | 0.0 | 1.01 Output | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3123 | | | 4.25 Nlocal: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9920 ave 9920 max 9920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 143473 ave 143473 max 143473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143473 Ave neighs/atom = 88.5636 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 = 7.58441 ghost atom cutoff = 7.58441 binsize = 3.79221, bins = 16 31 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) = 5.221 | 5.221 | 5.221 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5473.8761 0 -5473.8761 -430.61299 Loop time of 0 on 1 procs for 0 steps with 1620 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: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9930 ave 9930 max 9930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157015 ave 157015 max 157015 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 = 157015 Ave neighs/atom = 96.9228 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) = 5.221 | 5.221 | 5.221 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -5473.8761 57.773945 115.98274 4.0408057 -430.61299 0.01227214 -1292.4068 0.55555276 -5473.8761 2.587207 997.44221 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1620 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: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9930 ave 9930 max 9930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157015 ave 157015 max 157015 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 186656 ave 186656 max 186656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 186656 Ave neighs/atom = 115.22 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_024.1895/energy.out -5473.87613904591 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_024.1895/numatoms.out 1620 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_024.1895/mindistance.out 2.58720700676437 write_dump all cfg output/dump_024.1895/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_024.1895/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:10