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 29.449935574966815 -58.903916409692464 58.903916409692464 0 4.045259758830001 units box create_box 2 whole Created orthogonal box = (0 -58.9039 0) to (29.4499 58.9039 4.04526) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 58.903916409692464 INF INF units box lattice fcc 4.04525975883 orient x 7 -2 0 orient y 2 7 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.00093 5.00093 4.04526 create_atoms 1 region upper Created 426 atoms group upper type 1 426 atoms in group upper mass 1 26.981538 displace_atoms upper move 3.276049450176233 0 0.3333333333333333 region lower block INF INF -58.903916409692464 0.0 INF INF units box lattice fcc 4.04525975883 orient x 7 2 0 orient y -2 7 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.00093 5.00093 4.04526 create_atoms 2 region lower Created 426 atoms group lower type 2 426 atoms in group lower displace_atoms lower move -3.276049450176233 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 = 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 18 atoms, new total = 834 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 = 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) = 4.926 | 4.926 | 4.926 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2828.5237 0 -2828.5237 -2276.1809 202 0 -2835.446 0 -2835.446 -7431.1351 Loop time of 1.12271 on 1 procs for 202 steps with 834 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2828.52372223 -2835.44598449 -2835.44598449 Force two-norm initial, final = 10.9405 1.66465e-05 Force max component initial, final = 3.59081 3.10802e-06 Final line search alpha, max atom move = 1 3.10802e-06 Iterations, force evaluations = 202 390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1022 | 1.1022 | 1.1022 | 0.0 | 98.18 Neigh | 0.003407 | 0.003407 | 0.003407 | 0.0 | 0.30 Comm | 0.0096321 | 0.0096321 | 0.0096321 | 0.0 | 0.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007446 | | | 0.66 Nlocal: 834 ave 834 max 834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6631 ave 6631 max 6631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99341 ave 99341 max 99341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99341 Ave neighs/atom = 119.114 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) = 4.926 | 4.926 | 4.926 Mbytes Step Temp E_pair E_mol TotEng Press Volume 202 0 -2835.446 0 -2835.446 -7431.1351 14034.758 1202 0 -2835.6705 0 -2835.6705 -1498.0036 13928.945 Loop time of 5.98621 on 1 procs for 1000 steps with 834 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -2835.44598449 -2835.67051904 -2835.67051905 Force two-norm initial, final = 82.7814 0.00894974 Force max component initial, final = 60.2897 0.00431049 Final line search alpha, max atom move = 0.172911 0.00074533 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7321 | 5.7321 | 5.7321 | 0.0 | 95.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046233 | 0.046233 | 0.046233 | 0.0 | 0.77 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2079 | | | 3.47 Nlocal: 834 ave 834 max 834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6676 ave 6676 max 6676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99603 ave 99603 max 99603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99603 Ave neighs/atom = 119.428 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 = 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) = 5.064 | 5.064 | 5.064 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2835.6705 0 -2835.6705 -1498.0036 Loop time of 9.53674e-07 on 1 procs for 0 steps with 834 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: 834 ave 834 max 834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6681 ave 6681 max 6681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99777 ave 99777 max 99777 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 = 99777 Ave neighs/atom = 119.637 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) = 5.064 | 5.064 | 5.064 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -2835.6705 29.350867 117.80783 4.0283122 -1498.0036 0.4941463 -4494.8728 0.36802852 -2835.6705 2.6217846 510.14072 Loop time of 0 on 1 procs for 0 steps with 834 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: 834 ave 834 max 834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6681 ave 6681 max 6681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99777 ave 99777 max 99777 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116944 ave 116944 max 116944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116944 Ave neighs/atom = 140.221 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_031.8908/energy.out -2835.67051904993 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_031.8908/numatoms.out 834 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_031.8908/mindistance.out 2.62178456980535 write_dump all cfg output/dump_031.8908/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_031.8908/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:07