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 52.743734298868056 -52.74777955862689 52.74777955862689 0 4.045259758830001 units box create_box 2 whole Created orthogonal box = (0 -52.7478 0) to (52.7437 52.7478 4.04526) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 52.74777955862689 INF INF units box lattice fcc 4.04525975883 orient x 13 -1 0 orient y 1 13 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.3436 4.3436 4.04526 create_atoms 1 region upper Created 682 atoms group upper type 1 682 atoms in group upper mass 1 26.981538 displace_atoms upper move 5.867282164682384 0 0.3333333333333333 region lower block INF INF -52.74777955862689 0.0 INF INF units box lattice fcc 4.04525975883 orient x 13 1 0 orient y -1 13 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.3436 4.3436 4.04526 create_atoms 2 region lower Created 682 atoms group lower type 2 682 atoms in group lower displace_atoms lower move -5.867282164682384 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 = 13 25 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 24 atoms, new total = 1340 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 = 13 25 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) = 5.029 | 5.029 | 5.029 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4547.3875 0 -4547.3875 -2386.2031 214 0 -4558.6836 0 -4558.6836 -7155.9354 Loop time of 2.69273 on 1 procs for 214 steps with 1340 atoms 73.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4547.38754175 -4558.68360042 -4558.68360042 Force two-norm initial, final = 12.0049 1.74866e-06 Force max component initial, final = 3.16019 2.62763e-07 Final line search alpha, max atom move = 1 2.62763e-07 Iterations, force evaluations = 214 420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6395 | 2.6395 | 2.6395 | 0.0 | 98.02 Neigh | 0.025244 | 0.025244 | 0.025244 | 0.0 | 0.94 Comm | 0.015893 | 0.015893 | 0.015893 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01212 | | | 0.45 Nlocal: 1340 ave 1340 max 1340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9014 ave 9014 max 9014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161033 ave 161033 max 161033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161033 Ave neighs/atom = 120.174 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) = 5.03 | 5.03 | 5.03 Mbytes Step Temp E_pair E_mol TotEng Press Volume 214 0 -4558.6836 0 -4558.6836 -7155.9354 22508.755 1214 0 -4558.9593 0 -4558.9593 -1889.7511 22360.927 Loop time of 12.3132 on 1 procs for 1000 steps with 1340 atoms 76.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -4558.68360042 -4558.95927891 -4558.959279 Force two-norm initial, final = 117.236 0.0339027 Force max component initial, final = 84.8068 0.0255122 Final line search alpha, max atom move = 0.0751694 0.00191774 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.85 | 11.85 | 11.85 | 0.0 | 96.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085069 | 0.085069 | 0.085069 | 0.0 | 0.69 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3777 | | | 3.07 Nlocal: 1340 ave 1340 max 1340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9052 ave 9052 max 9052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160963 ave 160963 max 160963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160963 Ave neighs/atom = 120.122 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 = 13 25 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) = 5.168 | 5.168 | 5.168 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4558.9593 0 -4558.9593 -1889.7511 Loop time of 0 on 1 procs for 0 steps with 1340 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: 1340 ave 1340 max 1340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9079 ave 9079 max 9079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161700 ave 161700 max 161700 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 = 161700 Ave neighs/atom = 120.672 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) = 5.168 | 5.168 | 5.168 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -4558.9593 52.582667 105.49556 4.031002 -1889.7511 0.29311806 -5671.368 1.8215254 -4558.9593 2.5906103 263.85481 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1340 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: 1340 ave 1340 max 1340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9079 ave 9079 max 9079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161700 ave 161700 max 161700 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191016 ave 191016 max 191016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191016 Ave neighs/atom = 142.549 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_008.7974/energy.out -4558.95927900423 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_008.7974/numatoms.out 1340 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_008.7974/mindistance.out 2.59061028430514 write_dump all cfg output/dump_008.7974/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_008.7974/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:15