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 71.81089802105198 -71.81493132291207 71.81493132291207 0 4.03330186009 units box create_box 2 whole Created orthogonal box = (0 -71.8149 0) to (71.8109 71.8149 4.0333) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 71.81493132291207 INF INF units box lattice fcc 4.03330186009 orient x 14 -11 0 orient y 11 14 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.66332 5.66332 4.0333 create_atoms 1 region upper Created 1270 atoms group upper type 1 1270 atoms in group upper mass 1 26.981538 displace_atoms upper move 8.012022216644183 0 0.3333333333333333 region lower block INF INF -71.81493132291207 0.0 INF INF units box lattice fcc 4.03330186009 orient x 14 11 0 orient y -11 14 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.66332 5.66332 4.0333 create_atoms 2 region lower Created 1270 atoms group lower type 2 1270 atoms in group lower displace_atoms lower move -8.012022216644183 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 = 17 34 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 26 atoms, new total = 2514 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 = 17 34 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) = 9.907 | 9.907 | 9.907 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8425.2168 0 -8425.2168 1426.4219 375 0 -8455.7125 0 -8455.7125 -3715.9006 Loop time of 5.82016 on 1 procs for 375 steps with 2514 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8425.21676848 -8455.71250546 -8455.71250546 Force two-norm initial, final = 33.14 2.6751e-06 Force max component initial, final = 5.49203 5.54202e-07 Final line search alpha, max atom move = 1 5.54202e-07 Iterations, force evaluations = 375 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7371 | 5.7371 | 5.7371 | 0.0 | 98.57 Neigh | 0.006984 | 0.006984 | 0.006984 | 0.0 | 0.12 Comm | 0.041282 | 0.041282 | 0.041282 | 0.0 | 0.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03478 | | | 0.60 Nlocal: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14864 ave 14864 max 14864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 299733 ave 299733 max 299733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 299733 Ave neighs/atom = 119.226 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) = 9.907 | 9.907 | 9.907 Mbytes Step Temp E_pair E_mol TotEng Press Volume 375 0 -8455.7125 0 -8455.7125 -3715.9006 41600.239 1375 0 -8455.8565 0 -8455.8565 -1020.3621 41457.128 Loop time of 16.503 on 1 procs for 1000 steps with 2514 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -8455.71250546 -8455.85649743 -8455.8564975 Force two-norm initial, final = 112.528 0.0365527 Force max component initial, final = 89.0959 0.0227849 Final line search alpha, max atom move = 0.21608 0.00492337 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.954 | 15.954 | 15.954 | 0.0 | 96.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11004 | 0.11004 | 0.11004 | 0.0 | 0.67 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4386 | | | 2.66 Nlocal: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14859 ave 14859 max 14859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 299214 ave 299214 max 299214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 299214 Ave neighs/atom = 119.019 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 = 17 34 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) = 9.42 | 9.42 | 9.42 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8455.8565 0 -8455.8565 -1020.3621 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2514 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: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14859 ave 14859 max 14859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 299677 ave 299677 max 299677 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 = 299677 Ave neighs/atom = 119.203 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) = 9.42 | 9.42 | 9.42 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -8455.8565 71.738514 143.62986 4.0234823 -1020.3621 -0.87967211 -3059.5346 -0.67189108 -8455.8565 2.4936447 631.12721 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2514 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: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14859 ave 14859 max 14859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 299677 ave 299677 max 299677 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 356408 ave 356408 max 356408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 356408 Ave neighs/atom = 141.769 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_076.3145/energy.out -8455.85649750114 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_076.3145/numatoms.out 2514 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_076.3145/mindistance.out 2.49364466675666 write_dump all cfg output/dump_076.3145/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_076.3145/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:22