LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.04525975883 Lattice spacing in x,y,z = 4.04526 4.04526 4.04526 region whole block 0 83.0017907241063 -83.00583598386513 83.00583598386513 0 4.045259758830001 units box create_box 2 whole Created orthogonal box = (0 -83.0058 0) to (83.0018 83.0058 4.04526) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 83.00583598386513 INF INF units box lattice fcc 4.04525975883 orient x 15 -14 0 orient y 14 15 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.71746 5.71746 4.04526 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 -83.00583598386513 0.0 INF INF units box lattice fcc 4.04525975883 orient x 15 14 0 orient y -14 15 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.71746 5.71746 4.04526 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_Kramer_Al__MO_106969701023_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.02262987942 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 40 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 40 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 -11327.5 0 -11327.5 -1321.1291 309 0 -11355.181 0 -11355.181 -5292.6667 Loop time of 5.87958 on 1 procs for 309 steps with 3334 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11327.4996586 -11355.1805408 -11355.1805408 Force two-norm initial, final = 18.5658 1.89406e-05 Force max component initial, final = 3.51817 2.21916e-06 Final line search alpha, max atom move = 1 2.21916e-06 Iterations, force evaluations = 309 601 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7871 | 5.7871 | 5.7871 | 0.0 | 98.43 Neigh | 0.008697 | 0.008697 | 0.008697 | 0.0 | 0.15 Comm | 0.045859 | 0.045859 | 0.045859 | 0.0 | 0.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03789 | | | 0.64 Nlocal: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18948 ave 18948 max 18948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 396588 ave 396588 max 396588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 396588 Ave neighs/atom = 118.953 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) = 10.47 | 10.47 | 10.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 309 0 -11355.181 0 -11355.181 -5292.6667 55740.71 1309 0 -11355.513 0 -11355.513 -1797.7506 55493.402 Loop time of 20.6027 on 1 procs for 1000 steps with 3334 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -11355.1805408 -11355.5125094 -11355.5125094 Force two-norm initial, final = 195.677 0.0135168 Force max component initial, final = 157.966 0.01183 Final line search alpha, max atom move = 0.182738 0.00216179 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.92 | 19.92 | 19.92 | 0.0 | 96.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12655 | 0.12655 | 0.12655 | 0.0 | 0.61 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5563 | | | 2.70 Nlocal: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18987 ave 18987 max 18987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 396401 ave 396401 max 396401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 396401 Ave neighs/atom = 118.897 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 40 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 -11355.513 0 -11355.513 -1797.7506 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: 19019 ave 19019 max 19019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397485 ave 397485 max 397485 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 = 397485 Ave neighs/atom = 119.222 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 -11355.513 82.915891 166.01167 4.0314842 -1797.7506 0.17550618 -5393.7677 0.34038652 -11355.513 2.5864053 338.47853 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: 19019 ave 19019 max 19019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397485 ave 397485 max 397485 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 473132 ave 473132 max 473132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 473132 Ave neighs/atom = 141.911 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_086.0501/energy.out -11355.5125093758 variable num_atoms equal "count(all)" print "${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 2.58640532968914 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: 0:00:26