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 82.75643515539377 -82.76046845725386 82.76046845725386 0 4.03330186009 units box create_box 2 whole Created orthogonal box = (0 -82.7605 0) to (82.7564 82.7605 4.0333) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 82.76046845725386 INF INF units box lattice fcc 4.03330186009 orient x 15 -14 0 orient y 14 15 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.70056 5.70056 4.0333 create_atoms 1 region upper Created 1686 atoms group upper type 1 1686 atoms in group upper mass 1 26.981538 displace_atoms upper move 9.233228037907434 0 0.3333333333333333 region lower block INF INF -82.76046845725386 0.0 INF INF units box lattice fcc 4.03330186009 orient x 15 14 0 orient y -14 15 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.70056 5.70056 4.0333 create_atoms 2 region lower Created 1686 atoms group lower type 2 1686 atoms in group lower displace_atoms lower move -9.233228037907434 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 = 20 39 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 38 atoms, new total = 3334 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 = 20 39 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) = 10.08 | 10.08 | 10.08 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11186.583 0 -11186.583 -465.28008 374 0 -11218.931 0 -11218.931 -5787.0992 Loop time of 7.00834 on 1 procs for 374 steps with 3334 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11186.5828252 -11218.9314649 -11218.9314649 Force two-norm initial, final = 25.0387 1.4437e-06 Force max component initial, final = 4.75792 1.91212e-07 Final line search alpha, max atom move = 1 1.91212e-07 Iterations, force evaluations = 374 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.887 | 6.887 | 6.887 | 0.0 | 98.27 Neigh | 0.021881 | 0.021881 | 0.021881 | 0.0 | 0.31 Comm | 0.055762 | 0.055762 | 0.055762 | 0.0 | 0.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04366 | | | 0.62 Nlocal: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19016 ave 19016 max 19016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 399124 ave 399124 max 399124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 399124 Ave neighs/atom = 119.713 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) = 10.47 | 10.47 | 10.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 374 0 -11218.931 0 -11218.931 -5787.0992 55247.857 1374 0 -11219.298 0 -11219.298 -1980.8433 54979.805 Loop time of 20.8112 on 1 procs for 1000 steps with 3334 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -11218.9314649 -11219.2980469 -11219.2980469 Force two-norm initial, final = 210.565 0.00447268 Force max component initial, final = 156.055 0.00376127 Final line search alpha, max atom move = 0.292328 0.00109952 Iterations, force evaluations = 1000 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.13 | 20.13 | 20.13 | 0.0 | 96.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12309 | 0.12309 | 0.12309 | 0.0 | 0.59 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5581 | | | 2.68 Nlocal: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18981 ave 18981 max 18981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398417 ave 398417 max 398417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398417 Ave neighs/atom = 119.501 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 = 20 39 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) = 9.981 | 9.981 | 9.981 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11219.298 0 -11219.298 -1980.8433 Loop time of 1.19209e-06 on 1 procs for 0 steps with 3334 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: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19015 ave 19015 max 19015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 400536 ave 400536 max 400536 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 = 400536 Ave neighs/atom = 120.137 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) = 9.981 | 9.981 | 9.981 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -11219.298 82.58765 165.52094 4.021936 -1980.8433 -0.10938421 -5942.4037 -0.016714291 -11219.298 2.6169366 371.80794 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3334 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: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19015 ave 19015 max 19015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 400536 ave 400536 max 400536 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 476644 ave 476644 max 476644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476644 Ave neighs/atom = 142.965 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_086.0501/energy.out -11219.2980469158 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_086.0501/numatoms.out 3334 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_086.0501/mindistance.out 2.61693663760574 write_dump all cfg output/dump_086.0501/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_086.0501/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:28