LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.02484538406 Lattice spacing in x,y,z = 4.02485 4.02485 4.02485 region whole block 0 28.459954642962003 -56.923934131308066 56.923934131308066 0 4.02484538406 units box create_box 2 whole Created orthogonal box = (0 -56.9239 0) to (28.46 56.9239 4.02485) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 56.923934131308066 INF INF units box lattice fcc 4.02484538406 orient x 7 -1 0 orient y 1 7 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.55359 4.55359 4.02485 create_atoms 1 region upper Created 402 atoms group upper type 1 402 atoms in group upper mass 1 26.981538 displace_atoms upper move 3.181980515339464 0 0.3333333333333333 region lower block INF INF -56.923934131308066 0.0 INF INF units box lattice fcc 4.02484538406 orient x 7 1 0 orient y -1 7 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.55359 4.55359 4.02485 create_atoms 2 region lower Created 402 atoms group lower type 2 402 atoms in group lower displace_atoms lower move -3.181980515339464 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Winey_Kubota_Al__MO_149316865608_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.01242269203 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 = 8.365 ghost atom cutoff = 8.365 binsize = 4.1825, bins = 7 28 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 12 atoms, new total = 792 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 = 8.365 ghost atom cutoff = 8.365 binsize = 4.1825, bins = 7 28 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) = 4.522 | 4.522 | 4.522 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2081.9466 0 -2081.9466 -630.82311 291 0 -2089.2872 0 -2089.2872 -3139.813 Loop time of 2.32048 on 1 procs for 291 steps with 792 atoms 57.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2081.9466095 -2089.28723081 -2089.28723081 Force two-norm initial, final = 12.3487 1.01549e-05 Force max component initial, final = 3.77199 2.05924e-06 Final line search alpha, max atom move = 1 2.05924e-06 Iterations, force evaluations = 291 580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2898 | 2.2898 | 2.2898 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021179 | 0.021179 | 0.021179 | 0.0 | 0.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00947 | | | 0.41 Nlocal: 792 ave 792 max 792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6413 ave 6413 max 6413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 94105 ave 94105 max 94105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 94105 Ave neighs/atom = 118.819 Neighbor list builds = 0 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) = 4.522 | 4.522 | 4.522 Mbytes Step Temp E_pair E_mol TotEng Press Volume 291 0 -2089.2872 0 -2089.2872 -3139.813 13040.922 1291 0 -2089.3293 0 -2089.3293 -445.96704 12995.96 Loop time of 6.50482 on 1 procs for 1000 steps with 792 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -2089.28723081 -2089.3292864 -2089.32928641 Force two-norm initial, final = 34.1636 0.00881997 Force max component initial, final = 24.9798 0.00500035 Final line search alpha, max atom move = 0.186294 0.000931534 Iterations, force evaluations = 1000 1999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2014 | 6.2014 | 6.2014 | 0.0 | 95.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058148 | 0.058148 | 0.058148 | 0.0 | 0.89 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2453 | | | 3.77 Nlocal: 792 ave 792 max 792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6398 ave 6398 max 6398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 94590 ave 94590 max 94590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 94590 Ave neighs/atom = 119.432 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 = 8.365 ghost atom cutoff = 8.365 binsize = 4.1825, bins = 7 28 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) = 4.659 | 4.659 | 4.659 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2089.3293 0 -2089.3293 -445.96704 Loop time of 0 on 1 procs for 0 steps with 792 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: 792 ave 792 max 792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6408 ave 6408 max 6408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 94593 ave 94593 max 94593 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 = 94593 Ave neighs/atom = 119.436 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) = 4.659 | 4.659 | 4.659 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -2089.3293 28.419776 113.84787 4.0166392 -445.96704 0.15834976 -1338.6747 0.61519896 -2089.3293 2.5182872 397.70335 Loop time of 9.53674e-07 on 1 procs for 0 steps with 792 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: 792 ave 792 max 792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6408 ave 6408 max 6408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 94593 ave 94593 max 94593 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 110804 ave 110804 max 110804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110804 Ave neighs/atom = 139.904 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_016.2602/energy.out -2089.32928641048 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_016.2602/numatoms.out 792 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_016.2602/mindistance.out 2.51828723403815 write_dump all cfg output/dump_016.2602/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_016.2602/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:08